!!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 0.999990. 3-C#333si[#33si#3n#3n#3c]#3c[#333si1h]1h 3.9913 0.0000 0.0511 0.0536 0.0000 -0.1989 0.0000 0.0000 0.0137 0.0164 0.0000 0.0298 0.0266 0.0000 0.0000 0.1228 -0.1039 0.0036 0.0000 0.0000 0.0013 -0.0014 0.0000 0.0000 0.0185 0.0009 Symmetrie: mz KS: X:C(28) Y:Si(8) AX1:C0.183978 AX2:Si0.033907 Kappa=1.006642;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethynylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethynylcyclopropane !Degree of planarity (1 is planar): 0.000123. 3-C#3c[#3c1.5c1h]#3c[#3c1h1h]1h1h 3.9323 0.0000 0.0018 0.0067 0.0000 0.0359 0.0000 0.0000 -0.0056 0.0265 0.0000 -0.1924 -0.1195 0.0000 0.0000 0.0003 -0.0894 0.0147 0.0000 0.0000 0.0134 0.0287 0.0000 0.0000 0.0134 -0.0234 Symmetrie: mz KS: X:C(3) Y:C(5) AX2:C0.042965 AX1:C0.035878 Kappa=1.013072;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.2.2.3.3-hexamethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.2.2.3.3-hexamethylcyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1c1c]#3c[#3c1c1c]1c1c 4.1104 0.0000 -0.0017 -0.0028 0.0000 -0.0188 0.0000 0.0000 0.0021 -0.0066 0.0000 -0.0888 -0.1247 0.0000 0.0000 0.1883 -0.0547 -0.0071 0.0000 0.0000 -0.0179 0.0508 0.0000 0.0000 0.0121 0.0106 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.018548 AX2:C0.018541 Kappa=1.009788;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.2.2.3-pentamethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.2.2.3-pentamethylcyclopropane !Degree of planarity (1 is planar): 0.000009. 3-C#3c[#3c1c1c]#3c[#3c1c1c]1c1h 4.0252 0.0000 -0.0097 -0.0055 0.0000 -0.0150 0.0000 0.0000 -0.0036 -0.0101 0.0000 -0.0756 -0.1293 0.0000 0.0000 0.1893 -0.0182 -0.0033 0.0000 0.0000 -0.0254 0.0440 0.0000 0.0000 0.0174 0.0041 Symmetrie: mz KS: X:H(15) Y:C(5) AX2:C0.029555 AX1:H0.020802 Kappa=1.010399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.2.2-tetramethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.2.2-tetramethylcyclopropane !Degree of planarity (1 is planar): 0.000001. 3-C#3c[#3c1c1c]#3c[#3c1c1c]1h1h 3.9389 0.0000 0.0000 0.0000 0.0167 -0.0032 0.0000 0.0000 0.0154 0.0000 0.0680 0.0000 0.0000 -0.2316 0.0000 0.0000 0.0000 -0.0345 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0000 0.0258 0.0000 Symmetrie: mm2 KS: Z:DUM3 Y:C(2) AX2:C0.032732 Kappa=1.010347;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.2.2.3-pentamethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.2.2.3-pentamethylcyclopropane !Degree of planarity (1 is planar): 0.022699. 3-C#3c[#3c1c1c]#3c[#3c1c1h]1c1c 4.1053 0.0000 0.0000 0.0000 -0.0043 0.0038 0.0000 0.0000 0.0209 0.0000 -0.0708 0.0000 0.0000 0.2464 0.0000 0.0000 0.0000 -0.0463 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 0.0276 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(4) AX2:C0.020802 Kappa=1.010399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.2.2-tetramethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.2.2-tetramethylcyclopropane !Degree of planarity (1 is planar): 0.000003. 3-C#3c[#3c1c1c]#3c[#3c1h1h]1c1c 4.1051 0.0000 0.0000 0.0000 -0.0034 0.0050 0.0000 0.0000 -0.0244 0.0000 -0.0712 0.0000 0.0000 -0.2491 0.0000 0.0000 0.0000 -0.0464 0.0000 0.0000 0.0218 0.0000 0.0000 0.0000 0.0286 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(1) AX2:C0.021579 Kappa=1.010347;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylcyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1c1c]#3c[#3c1h1h]1h1h 3.9412 0.0000 0.0162 -0.0007 0.0000 0.0216 0.0000 0.0000 0.0110 0.0088 0.0000 -0.1957 -0.1096 0.0000 0.0000 -0.0021 -0.0878 0.0131 0.0000 0.0000 0.0173 0.0274 0.0000 0.0000 0.0147 -0.0231 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.033935 AX2:C0.033917 Kappa=1.012745;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trivinylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-trivinylcyclopropane !Degree of planarity (1 is planar): 0.019060. 3-C#3c[#3c1c1h]#3c[#3c1c1h]1c1h 4.0230 0.0000 -0.0009 -0.0141 0.0000 -0.0328 0.0000 0.0000 0.0101 -0.0067 0.0000 -0.0913 -0.1140 0.0000 0.0000 0.1868 -0.0525 -0.0112 0.0000 0.0000 -0.0082 0.0532 0.0000 0.0000 0.0045 0.0099 Symmetrie: mz KS: X:C(2) Y:H(13) AX1:C0.056383 AX2:H0.006478 Kappa=1.012277;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylcyclopropane !Degree of planarity (1 is planar): 0.025493. 3-C#3c[#3c1c1h]#3c[#3c1h1h]1h1h 3.9623 0.0000 0.0063 0.0093 0.0000 0.0242 0.0000 0.0000 0.0040 0.0158 0.0000 -0.1968 -0.1156 0.0000 0.0000 -0.0008 -0.0886 0.0149 0.0000 0.0000 0.0175 0.0290 0.0000 0.0000 0.0117 -0.0232 Symmetrie: mz KS: X:C(4) Y:C(7) AX2:C0.034675 AX1:C0.034497 Kappa=1.011284;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylcyclopropanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylcyclopropanol !Degree of planarity (1 is planar): 0.020353. 3-C#3c[#3c1c1h]#3c[#3c1h1h]1o1c 4.0563 0.0000 -0.0580 -0.0041 0.0000 0.0132 0.0000 0.0000 -0.0622 -0.0061 0.0000 -0.1117 -0.1422 0.0000 0.0000 0.2307 -0.0167 0.0117 0.0000 0.0000 -0.0520 0.0569 0.0000 0.0000 0.0269 0.0059 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.043781 AX2:C0.029209 Kappa=1.010079;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorocyclopropane !Degree of planarity (1 is planar): 0.000477. 3-C#3c[#3c1cl1h]#3c[#3c1h1h]1h1h 3.9455 0.0000 0.0009 0.0027 0.0000 0.0365 0.0000 0.0000 0.0079 0.0224 0.0000 -0.1951 -0.1141 0.0000 0.0000 0.0019 -0.0868 0.0159 0.0000 0.0000 0.0141 0.0257 0.0000 0.0000 0.0179 -0.0225 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.045406 AX2:C0.035849 Kappa=1.005446;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-chlorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-chlorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.026683. 3-C#3c[#3c1cl1h]#3c[#3c1h1h]@6n1h 3.9685 0.0000 0.0214 -0.0334 0.0000 -0.0012 0.0000 0.0000 0.0264 0.0167 0.0000 -0.0751 -0.1391 0.0000 0.0000 0.2144 -0.0299 0.0033 0.0000 0.0000 -0.0135 0.0484 0.0000 0.0000 0.0128 0.0237 Symmetrie: mz KS: X:H(15) Y:N(5) AX2:N0.033328 AX1:H0.028367 Kappa=1.010539;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-chlorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-chlorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.000387. 3-C#3c[#3c1cl1h]#3c[#3c@6n1h]1h1h 3.9579 0.0000 0.0054 0.0023 0.0000 0.0392 0.0000 0.0000 0.0094 0.0239 0.0000 -0.1958 -0.1129 0.0000 0.0000 -0.0010 -0.0929 0.0196 0.0000 0.0000 0.0093 0.0257 0.0000 0.0000 0.0175 -0.0379 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.044689 AX1:C0.035393 Kappa=1.005931;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorocyclopropane !Degree of planarity (1 is planar): 0.000173. 3-C#3c[#3c1f1h]#3c[#3c1h1h]1h1h 3.9640 0.0000 0.0105 0.0000 0.0000 0.0312 0.0000 0.0000 0.0155 0.0117 0.0000 -0.1921 -0.1106 0.0000 0.0000 0.0019 -0.0871 0.0154 0.0000 0.0000 0.0139 0.0251 0.0000 0.0000 0.0178 -0.0225 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.051405 AX2:C0.035285 Kappa=1.008301;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-fluorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-fluorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.000504. 3-C#3c[#3c1f1h]#3c[#3c1h1h]@6n1h 3.9962 0.0000 0.0145 -0.0353 0.0000 0.0053 0.0000 0.0000 0.0278 0.0164 0.0000 -0.0746 -0.1405 0.0000 0.0000 0.2133 -0.0295 0.0049 0.0000 0.0000 -0.0151 0.0494 0.0000 0.0000 0.0095 0.0228 Symmetrie: mz KS: X:H(15) Y:N(5) AX2:N0.035040 AX1:H0.024082 Kappa=1.012442;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-fluorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-fluorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.000500. 3-C#3c[#3c1f1h]#3c[#3c@6n1h]1h1h 3.9566 0.0000 0.0074 0.0113 0.0000 0.0356 0.0000 0.0000 -0.0034 0.0264 0.0000 -0.1895 -0.1101 0.0000 0.0000 -0.0052 -0.0890 0.0180 0.0000 0.0000 0.0102 0.0215 0.0000 0.0000 0.0134 -0.0342 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.052095 AX1:C0.035577 Kappa=1.009704;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethynylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethynylcyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1.5c[3c]1h 4.0199 0.0000 0.0039 -0.0136 0.0000 -0.0253 0.0000 0.0000 0.0091 -0.0111 0.0000 -0.0747 -0.1255 0.0000 0.0000 0.2052 -0.0204 0.0003 0.0000 0.0000 -0.0260 0.0368 0.0000 0.0000 0.0095 0.0002 Symmetrie: mz KS: X:H(7) Y:C(2) AX2:C0.105721 AX1:H0.021618 Kappa=1.014991;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylcyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1c1c 4.1102 0.0000 0.0000 0.0000 -0.0002 0.0050 0.0000 0.0000 0.0284 0.0000 0.0732 0.0000 0.0000 -0.2541 0.0000 0.0000 0.0000 -0.0406 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0000 0.0335 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(4) AX2:C0.032932 Kappa=1.009027;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylcyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1c1h 4.0253 0.0000 0.0048 -0.0046 0.0000 -0.0267 0.0000 0.0000 0.0068 -0.0098 0.0000 -0.0889 -0.1236 0.0000 0.0000 0.1925 -0.0380 -0.0012 0.0000 0.0000 -0.0153 0.0463 0.0000 0.0000 0.0033 0.0112 Symmetrie: mz KS: X:C(9) Y:H(8) AX1:C0.032027 AX2:H0.030221 Kappa=1.010095;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorocyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1cl1h 4.0232 0.0000 -0.0519 -0.0038 0.0000 0.0266 0.0000 0.0000 -0.0808 0.0032 0.0000 -0.0947 -0.1349 0.0000 0.0000 0.1926 -0.0492 -0.0009 0.0000 0.0000 -0.0272 0.0484 0.0000 0.0000 0.0166 0.0124 Symmetrie: mz KS: X:Cl(1) Y:H(5) AX1:Cl0.045406 AX2:H-0.040909 Kappa=1.003195;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorocyclopropane !Degree of planarity (1 is planar): 0.000001. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1f1h 3.9149 0.0000 -0.0877 -0.0045 0.0000 0.0336 0.0000 0.0000 -0.0980 0.0043 0.0000 -0.1216 -0.1399 0.0000 0.0000 0.2266 -0.0410 0.0102 0.0000 0.0000 -0.0388 0.0515 0.0000 0.0000 0.0316 0.0150 Symmetrie: mz KS: X:F(1) Y:H(5) AX1:F0.051420 AX2:H-0.040474 Kappa=1.011866;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropane !Degree of planarity (1 is planar): 0.000000. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1h1h 3.9595 0.0000 0.0061 0.0032 0.0000 0.0267 0.0000 0.0000 0.0082 0.0153 0.0000 -0.1988 -0.1149 0.0000 0.0000 -0.0008 -0.0900 0.0143 0.0000 0.0000 0.0170 0.0285 0.0000 0.0000 0.0125 -0.0220 Symmetrie: mz KS: X:C(4) Y:C(7) AX2:C0.034871 AX1:C0.034860 Kappa=1.011107;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylurea !Degree of planarity (1 is planar): 0.000620. 3-C#3c[#3c1h1h]#3c[#3c1h1h]1n1h 3.9886 0.0000 0.0000 -0.0366 0.0153 0.0248 0.0000 0.0226 0.0162 0.0000 0.2351 0.0000 0.0047 0.0773 0.0000 0.0000 -0.1459 0.0238 0.0000 -0.0020 -0.0085 0.0000 0.0000 0.0591 -0.0007 0.0000 Symmetrie: mx KS: Z:H(12) Y:N(4) AX2:N0.039908 AX1:H0.029786 Kappa=1.011374;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylcyclopropane !Degree of planarity (1 is planar): 0.000001. 3-C#3c[#3c1h1h]#3c[#3c1h1h]@3c1h 3.9863 0.0000 0.0033 -0.0030 0.0000 -0.0277 0.0000 0.0000 0.0058 -0.0055 0.0000 -0.0919 -0.1249 0.0000 0.0000 0.1937 -0.0372 0.0022 0.0000 0.0000 -0.0147 0.0460 0.0000 0.0000 0.0055 0.0168 Symmetrie: mz KS: X:C(2) Y:H(7) AX1:C0.046637 AX2:H0.031413 Kappa=1.013336;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylbenzene !Degree of planarity (1 is planar): 0.023618. 3-C#3c[#3c1h1h]#3c[#3c1h1h]@6c1h 4.0125 0.0000 0.0016 -0.0033 0.0000 -0.0222 0.0000 0.0000 0.0069 -0.0098 0.0000 -0.0930 -0.1233 0.0000 0.0000 0.1930 -0.0433 -0.0002 0.0000 0.0000 -0.0148 0.0424 0.0000 0.0000 0.0040 0.0141 Symmetrie: mz KS: X:C(1) Y:H(10) AX1:C0.044009 AX2:H0.030690 Kappa=1.013780;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridine-2-one !Degree of planarity (1 is planar): 0.000305. 3-C#3c[#3c1h1h]#3c[#3c1h1h]@6n1h 3.9966 0.0000 0.0181 -0.0511 0.0000 0.0119 0.0000 0.0000 0.0380 0.0340 0.0000 -0.0853 -0.1444 0.0000 0.0000 0.2117 -0.0418 0.0048 0.0000 0.0000 -0.0139 0.0540 0.0000 0.0000 0.0123 0.0219 Symmetrie: mz KS: X:H(11) Y:N(8) AX2:N0.044037 AX1:H0.016957 Kappa=1.011685;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylurea !Degree of planarity (1 is planar): 0.000092. 3-C#3c[#3c1n1h]#3c[#3c1h1h]1h1h 3.9544 0.0000 0.0042 0.0063 -0.0004 0.0333 -0.0001 0.0007 0.0086 0.0185 0.0042 -0.1986 -0.1118 -0.0015 -0.0022 -0.0070 -0.0883 0.0204 0.0003 0.0006 0.0180 0.0244 0.0013 0.0023 0.0102 -0.0287 Symmetrie: 1 KS: X:C(2) Y:C(3) AX2:C0.039908 AX1:C0.035867 Kappa=1.008465;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylcyclopropanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylcyclopropanol !Degree of planarity (1 is planar): 0.000376. 3-C#3c[#3c1o1c]#3c[#3c1c1h]1h1h 3.9205 0.0000 0.0112 0.0035 0.0000 0.0234 0.0000 0.0000 0.0079 0.0065 0.0000 -0.1874 -0.1083 0.0000 0.0000 0.0026 -0.0869 0.0158 0.0000 0.0000 0.0125 0.0261 0.0000 0.0000 0.0141 -0.0220 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.043781 AX2:C0.035223 Kappa=1.010079;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylcyclopropanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylcyclopropanol !Degree of planarity (1 is planar): 0.000796. 3-C#3c[#3c1o1c]#3c[#3c1h1h]1c1h 4.0284 0.0000 0.0023 -0.0117 0.0000 -0.0253 0.0000 0.0000 0.0082 -0.0099 0.0000 -0.0881 -0.1145 0.0000 0.0000 0.1871 -0.0439 -0.0051 0.0000 0.0000 -0.0154 0.0471 0.0000 0.0000 0.0052 0.0133 Symmetrie: mz KS: X:C(6) Y:H(13) AX1:C0.031925 AX2:H0.021074 Kappa=1.010079;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylcyclopropane !Degree of planarity (1 is planar): 0.000168. 3-C#3c[#3c@3c1h]#3c[#3c1h1h]1h1h 3.9592 0.0000 0.0126 0.0019 0.0000 0.0237 0.0000 0.0000 0.0110 0.0120 0.0000 -0.1960 -0.1124 0.0000 0.0000 0.0004 -0.0882 0.0144 0.0000 0.0000 0.0153 0.0261 0.0000 0.0000 0.0153 -0.0222 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.034650 AX2:C0.033937 Kappa=1.010480;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1.2-dimethyl-3-phenylcyclopropyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1.2-dimethyl-3-phenylcyclopropyl)benzene !Degree of planarity (1 is planar): 0.000973. 3-C#3c[#3c@6c1c]#3c[#3c1c1h]@6c1h 3.9977 0.0000 -0.0043 -0.0043 0.0000 -0.0245 0.0000 0.0000 -0.0052 0.0148 0.0000 0.1366 -0.0092 0.0000 0.0000 0.1857 -0.0548 0.0043 0.0000 0.0000 0.0353 -0.0021 0.0000 0.0000 -0.0112 0.0170 Symmetrie: mz KS: X:DUM8 Y:H(30) AX2:H0.002368 Kappa=1.012700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1.2-dimethyl-3-phenylcyclopropyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1.2-dimethyl-3-phenylcyclopropyl)benzene !Degree of planarity (1 is planar): 0.000800. 3-C#3c[#3c@6c1c]#3c[#3c@6c1h]1c1h 4.0174 0.0000 -0.0024 -0.0142 0.0000 -0.0239 0.0000 0.0000 0.0094 -0.0051 0.0000 -0.0981 -0.1239 0.0000 0.0000 0.1868 -0.0524 -0.0122 0.0000 0.0000 -0.0107 0.0607 0.0000 0.0000 0.0035 0.0132 Symmetrie: mz KS: X:C(10) Y:H(26) AX1:C0.031746 AX2:H0.027440 Kappa=1.012700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1.2-dimethyl-3-phenylcyclopropyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1.2-dimethyl-3-phenylcyclopropyl)benzene !Degree of planarity (1 is planar): 0.025100. 3-C#3c[#3c@6c1h]#3c[#3c1c1h]@6c1c 4.0867 0.0000 0.0012 -0.0016 0.0000 -0.0257 0.0000 0.0000 -0.0085 -0.0042 0.0000 0.1521 -0.0020 0.0000 0.0000 0.1952 0.0114 -0.0019 0.0000 0.0000 0.0497 0.0048 0.0000 0.0000 -0.0150 0.0004 Symmetrie: mz KS: X:DUM7 Y:C(3) AX2:C0.037049 Kappa=1.012700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylbenzene !Degree of planarity (1 is planar): 0.000082. 3-C#3c[#3c@6c1h]#3c[#3c1h1h]1h1h 3.9608 0.0000 0.0082 0.0011 0.0000 0.0277 0.0000 0.0000 0.0089 0.0167 0.0000 -0.1990 -0.1135 0.0000 0.0000 -0.0001 -0.0885 0.0146 0.0000 0.0000 0.0158 0.0279 0.0000 0.0000 0.0145 -0.0228 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.034779 AX1:C0.034524 Kappa=1.011011;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-chlorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-chlorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.021796. 3-C#3c[#3c@6n1h]#3c[#3c1h1h]1cl1h 4.0146 0.0000 0.0193 -0.0431 0.0000 0.0114 0.0000 0.0000 0.0515 0.0436 0.0000 -0.0855 -0.1317 0.0000 0.0000 0.1977 -0.0433 0.0028 0.0000 0.0000 -0.0165 0.0489 0.0000 0.0000 0.0105 0.0119 Symmetrie: mz KS: X:H(12) Y:Cl(1) AX2:Cl0.044689 AX1:H-0.027883 Kappa=1.005218;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:46 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-fluorocyclopropyl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-fluorocyclopropyl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.001036. 3-C#3c[#3c@6n1h]#3c[#3c1h1h]1f1h 3.9025 0.0000 0.0317 -0.0795 0.0000 0.0210 0.0000 0.0000 0.0652 0.0606 0.0000 -0.0822 -0.1626 0.0000 0.0000 0.2254 -0.0646 0.0103 0.0000 0.0000 -0.0085 0.0648 0.0000 0.0000 0.0144 0.0298 Symmetrie: mz KS: X:H(12) Y:F(1) AX2:F0.052095 AX1:H-0.030120 Kappa=1.013515;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:46 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridine-2-one !Degree of planarity (1 is planar): 0.000561. 3-C#3c[#3c@6n1h]#3c[#3c1h1h]1h1h 3.9223 0.0000 0.0070 0.0063 0.0000 0.0321 0.0000 0.0000 0.0050 0.0213 0.0000 -0.1921 -0.1145 0.0000 0.0000 0.0005 -0.0890 0.0152 0.0000 0.0000 0.0135 0.0253 0.0000 0.0000 0.0152 -0.0238 Symmetrie: mz KS: X:C(9) Y:C(12) AX1:C0.044037 AX2:C0.035979 Kappa=1.012194;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aziridine !Degree of planarity (1 is planar): 0.001299. 3-C#3n[#3c1h]#3c[#3n1h1h]1h1h 3.9394 0.0000 -0.0076 0.0109 0.0000 0.0394 0.0000 0.0000 -0.0160 0.0411 0.0000 -0.2062 -0.1239 0.0000 0.0000 0.0196 -0.0929 0.0212 0.0000 0.0000 0.0067 0.0311 0.0000 0.0000 0.0217 -0.0286 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.059022 AX2:C0.033601 Kappa=1.007277;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.3-trimethyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.3-trimethyldiaziridine !Degree of planarity (1 is planar): 0.005434. 3-C#3n[#3n1c]#3n[#3n1h]1c1c 4.0792 0.0000 0.0000 0.0000 0.0178 0.0176 0.0000 0.0000 0.0697 0.0000 -0.0845 0.0000 0.0000 0.2849 0.0000 0.0000 0.0000 -0.0515 0.0000 0.0000 -0.0467 0.0000 0.0000 0.0000 0.0339 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:N(6) AX2:N0.026902 Kappa=1.008575;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.018731. 3-C#3n[#3n1c]#3n[#3n1h]1h1h 3.9217 0.0000 -0.0062 0.0048 0.0000 0.0471 0.0000 0.0000 0.0151 0.0418 0.0000 -0.2163 -0.1350 0.0000 0.0000 0.0025 -0.1051 0.0288 0.0000 0.0000 0.0091 0.0213 0.0000 0.0000 0.0229 -0.0409 Symmetrie: mz KS: X:N(3) Y:N(2) AX2:N0.031101 AX1:N0.030146 Kappa=1.004703;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaziridine !Degree of planarity (1 is planar): 0.000000. 3-C#3n[#3n1h]#3n[#3n1h]1h1h 3.9762 0.0000 0.0000 0.0000 -0.0089 0.0161 0.0000 0.0000 -0.0674 0.0000 0.0800 0.0000 0.0000 0.2776 0.0000 0.0000 0.0000 -0.0405 0.0000 0.0000 0.0363 0.0000 0.0000 0.0000 0.0297 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:H(7) AX2:H0.017256 Kappa=1.000234;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2.3.3-tetramethyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2.3.3-tetramethyloxirane !Degree of planarity (1 is planar): 0.000000. 3-C#3o[#3c]#3c[#3o1c1c]1c1c 4.0430 0.0000 -0.0347 0.0180 0.0000 0.0592 0.0000 0.0000 -0.0470 0.0711 0.0000 -0.2089 -0.1472 0.0000 0.0000 0.0353 -0.0930 0.0195 0.0000 0.0000 0.0002 0.0392 0.0000 0.0000 0.0396 -0.0447 Symmetrie: mz KS: X:O(4) Y:C(5) AX1:O0.054769 AX2:C0.025256 Kappa=1.010261;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyloxirane !Degree of planarity (1 is planar): 0.000402. 3-C#3o[#3c]#3c[#3o1c1h]1c1h 3.9640 0.0000 0.0082 0.0205 -0.0318 -0.0708 -0.0057 0.0710 0.0238 -0.0057 0.1642 0.0118 -0.0584 -0.1455 0.0163 -0.0155 -0.1563 0.0369 -0.0036 -0.0521 0.0153 -0.0012 0.0059 0.0176 0.0209 0.0025 Symmetrie: 1 KS: Z:O(7) Y:C(4) AX1:O0.072900 AX2:C0.037077 Kappa=1.009812;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyleneoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyloxirane !Degree of planarity (1 is planar): 0.000160. 3-C#3o[#3c]#3c[#3o1c1h]1h1h 3.9116 0.0000 -0.0265 0.0239 0.0000 0.0573 0.0000 0.0000 -0.0460 0.0696 0.0000 -0.2069 -0.1372 0.0000 0.0000 0.0322 -0.0946 0.0165 0.0000 0.0000 0.0093 0.0378 0.0000 0.0000 0.0313 -0.0382 Symmetrie: mz KS: X:O(7) Y:C(4) AX1:O0.074372 AX2:C0.030649 Kappa=1.008525;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyleneoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyloxirane !Degree of planarity (1 is planar): 0.000224. 3-C#3o[#3c]#3c[#3o1h1h]1c1h 3.9541 0.0000 0.0101 -0.0117 -0.0320 -0.0662 0.0694 -0.0166 -0.0209 0.0205 0.1678 -0.0606 0.0078 0.1092 -0.0981 0.0759 -0.1357 0.0395 -0.0482 0.0205 -0.0126 0.0104 -0.0062 0.0154 0.0081 -0.0171 Symmetrie: 1 KS: Z:O(7) Y:H(5) AX1:O0.074372 AX2:H-0.033455 Kappa=1.010007;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxirane !Degree of planarity (1 is planar): 0.000000. 3-C#3o[#3c]#3c[#3o1h1h]1h1h 3.8994 0.0000 -0.0268 0.0178 0.0000 0.0595 0.0000 0.0000 -0.0405 0.0693 0.0000 -0.2108 -0.1357 0.0000 0.0000 0.0343 -0.0947 0.0164 0.0000 0.0000 0.0047 0.0359 0.0000 0.0000 0.0319 -0.0360 Symmetrie: mz KS: X:O(7) Y:C(4) AX1:O0.075547 AX2:C0.031056 Kappa=1.008579;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2.3.3-tetraphenyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2.3.3-tetraphenyloxirane !Degree of planarity (1 is planar): 0.032475. 3-C#3o[#3c]#3c[#3o@6c@6c]@6c@6c 4.0065 0.0000 -0.0376 0.0095 0.0000 0.0633 0.0000 0.0000 -0.0355 0.0649 0.0000 -0.2126 -0.1440 0.0000 0.0000 0.0403 -0.0907 0.0150 0.0000 0.0000 -0.0017 0.0348 0.0000 0.0000 0.0361 -0.0400 Symmetrie: mz KS: X:O(9) Y:C(10) AX1:O0.034640 AX2:C0.032302 Kappa=1.016256;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 0.999564. 3-N#333si[#33si#3n#3c#3c]#33si[#333si#3n]@6c 5.3142 0.0000 0.0519 0.0844 0.0000 -0.0243 0.0000 0.0000 -0.0095 0.0033 0.0000 0.0249 0.0373 0.0000 0.0000 0.1160 -0.1052 -0.0030 0.0000 0.0000 0.0009 0.0002 0.0000 0.0000 -0.0094 0.0038 Symmetrie: mz KS: X:Si(8) Y:Si(16) AX1:Si0.005167 AX2:Si-0.029002 Kappa=0.989289;=0.816444;=0.816444;=0.816444;=0.816444;=0.816444; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriletetrahydroxydimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriletetrahydroxydimer !Degree of planarity (1 is planar): 1.000000. 3-N#33si[#33si#3n1o1o]#33si[#33si#3n1o1o]@6c 5.3890 0.0000 0.0000 0.0000 -0.0766 -0.0048 0.0000 0.0000 0.0015 0.0000 0.1326 0.0000 0.0000 0.0726 0.0000 0.0000 0.0000 -0.0216 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0000 0.0060 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:Si(8) AX1:C0.064540 AX2:Si0.008988 Kappa=0.986197;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriledihydroxy-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriledihydroxy-dimer !Degree of planarity (1 is planar): 0.999213. 3-N#33si[#33si#3n1o1o]#33si[#33si#3n]@6c 5.3580 0.0000 0.0000 0.0000 -0.1151 0.0120 0.0000 0.0000 -0.0253 0.0000 0.1875 0.0000 0.0000 0.0819 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0000 -0.0016 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:Si(8) AX1:C0.062626 AX2:Si0.014008 Kappa=0.986561;=0.775429;=0.775429;=0.775429;=0.775429;=0.775429; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aziridine !Degree of planarity (1 is planar): 0.019902. 3-N#3c[#3c1h1h]#3c[#3c1h1h]1h 5.0804 0.0000 -0.0702 0.0911 0.0000 -0.0371 0.0000 0.0000 -0.0491 -0.0558 0.0000 0.0688 0.0367 0.0000 0.0000 0.0695 0.0125 -0.0044 0.0000 0.0000 0.0296 -0.0159 0.0000 0.0000 0.0130 -0.0241 Symmetrie: mz KS: X:DUM1 Z:C(2) AX2:C-0.006337 Kappa=0.997441;=1.114213;=1.114213;=1.114213;=1.114213;=1.114213; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.3-trimethyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.3-trimethyldiaziridine !Degree of planarity (1 is planar): 0.012270. 3-N#3n[#3c1c]#3c[#3n1c1c]1h 5.0495 0.0000 0.0992 -0.0298 -0.0720 -0.0750 -0.0455 0.0242 0.0454 -0.0336 0.0553 0.0309 -0.0320 -0.0571 -0.0215 -0.0295 -0.0561 0.0290 -0.0139 -0.0220 -0.0141 -0.0006 0.0155 -0.0048 0.0193 0.0156 Symmetrie: 1 KS: Z:N(4) Y:C(2) AX2:C0.008159 AX1:N-0.012121 Kappa=0.998617;=1.084557;=1.084557;=1.084557;=1.084557;=1.084557; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.011876. 3-N#3n[#3c1c]#3c[#3n1h1h]1h 5.0474 0.0000 0.0508 -0.0950 -0.0651 0.0369 -0.0431 0.0698 -0.0536 -0.0001 0.1033 0.0203 -0.0208 -0.0014 0.0037 -0.0416 -0.0007 0.0356 -0.0121 0.0194 -0.0016 0.0025 0.0028 -0.0042 0.0154 -0.0213 Symmetrie: 1 KS: Z:H(8) Y:C(4) AX1:H0.023140 AX2:C0.012851 Kappa=0.996846;=1.106454;=1.106454;=1.106454;=1.106454;=1.106454; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.3-trimethyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.3-trimethyldiaziridine !Degree of planarity (1 is planar): 0.025179. 3-N#3n[#3c1h]#3c[#3n1c1c]1c 5.1737 0.0000 0.0682 -0.0920 -0.0560 -0.0029 0.0108 0.0556 -0.0850 -0.0566 0.0519 0.0350 0.0144 0.0760 0.0193 -0.0242 -0.0578 0.0172 0.0191 0.0201 -0.0015 0.0010 -0.0205 0.0082 0.0247 0.0058 Symmetrie: 1 KS: Z:C(2) Y:C(5) AX1:C0.018793 AX2:C0.005737 Kappa=0.995294;=1.093084;=1.093084;=1.093084;=1.093084;=1.093084; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.021983. 3-N#3n[#3c1h]#3c[#3n1h1h]1c 5.1493 0.0000 -0.0627 -0.0874 -0.0645 -0.0028 -0.0080 0.0585 -0.0818 0.0557 0.0527 -0.0362 0.0059 0.0718 -0.0156 0.0255 -0.0594 0.0187 -0.0178 0.0222 0.0070 -0.0047 0.0213 0.0004 0.0217 -0.0098 Symmetrie: 1 KS: Z:C(4) Y:C(1) AX1:C0.030146 AX2:C0.004263 Kappa=0.994765;=1.112372;=1.112372;=1.112372;=1.112372;=1.112372; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaziridine !Degree of planarity (1 is planar): 0.016446. 3-N#3n[#3c1h]#3c[#3n1h1h]1h 5.0304 0.0000 0.0993 -0.0422 -0.0722 0.0012 -0.0541 -0.0237 0.0908 -0.0206 0.0457 0.0180 -0.0323 -0.0627 -0.0133 -0.0340 -0.0557 0.0212 -0.0173 -0.0211 -0.0103 -0.0023 0.0161 -0.0123 0.0257 0.0132 Symmetrie: 1 KS: Z:C(3) Y:N(2) AX1:C0.017261 AX2:N-0.024650 Kappa=0.997591;=1.124062;=1.124062;=1.124062;=1.124062;=1.124062; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2.3.3-tetramethyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2.3.3-tetramethyloxirane !Degree of planarity (1 is planar): 1.000000. 3-O#3c[#3c1c1c]#3c[#3c1c1c] 6.2424 0.0000 -0.0631 -0.0373 0.0000 0.1146 0.0000 0.0000 -0.0009 -0.0043 0.0000 -0.0203 -0.0116 0.0000 0.0000 0.0035 -0.0296 0.0071 0.0000 0.0000 0.0057 0.0010 0.0000 0.0000 0.0052 -0.0189 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C-0.043048 AX2:C-0.043093 Kappa=0.995189;=1.253605;=1.253605;=1.253605;=1.253605;=1.253605; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyloxirane !Degree of planarity (1 is planar): 1.000000. 3-O#3c[#3c1c1h]#3c[#3c1c1h] 6.2343 0.0000 -0.0660 -0.0390 0.0000 0.1160 0.0000 0.0000 -0.0006 -0.0039 0.0000 -0.0207 -0.0116 0.0000 0.0000 0.0033 -0.0297 0.0076 0.0000 0.0000 0.0054 -0.0003 0.0000 0.0000 0.0046 -0.0185 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C-0.036504 AX2:C-0.036508 Kappa=0.994950;=1.253923;=1.253923;=1.253923;=1.253923;=1.253923; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyleneoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyloxirane !Degree of planarity (1 is planar): 1.000000. 3-O#3c[#3c1c1h]#3c[#3c1h1h] 6.2271 0.0000 -0.0683 -0.0390 0.0000 0.1186 0.0000 0.0000 -0.0060 0.0009 0.0000 -0.0215 -0.0136 0.0000 0.0000 -0.0009 -0.0305 0.0088 0.0000 0.0000 -0.0073 0.0018 0.0000 0.0000 0.0100 -0.0086 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C-0.032003 AX2:C-0.033455 Kappa=0.994828;=1.262161;=1.262161;=1.262161;=1.262161;=1.262161; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxirane !Degree of planarity (1 is planar): 1.000000. 3-O#3c[#3c1h1h]#3c[#3c1h1h] 6.2191 0.0000 -0.0701 -0.0415 0.0000 0.1221 0.0000 0.0000 0.0012 -0.0016 0.0000 -0.0219 -0.0124 0.0000 0.0000 0.0043 -0.0313 0.0075 0.0000 0.0000 0.0041 -0.0034 0.0000 0.0000 0.0046 -0.0150 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C-0.029018 AX2:C-0.029018 Kappa=0.994731;=1.252694;=1.252694;=1.252694;=1.252694;=1.252694; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2.3.3-tetraphenyloxirane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2.3.3-tetraphenyloxirane !Degree of planarity (1 is planar): 1.000000. 3-O#3c[#3c@6c@6c]#3c[#3c@6c@6c] 6.2379 0.0000 -0.0632 -0.0385 0.0000 0.1166 0.0000 0.0000 0.0011 -0.0004 0.0000 -0.0207 -0.0120 0.0000 0.0000 0.0050 -0.0312 0.0069 0.0000 0.0000 0.0068 0.0020 0.0000 0.0000 0.0065 -0.0192 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C-0.033360 AX2:C-0.033483 Kappa=0.996259;=1.261724;=1.261724;=1.261724;=1.261724;=1.261724; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 1.000000. 33-Si#333si[#3n#3n#3c#3c]#3n[#333si@6c]#3n[#333si@6c] 3.8995 0.0000 -0.1058 -0.0959 0.0000 -0.2297 0.0000 0.0000 0.0146 0.1439 0.0000 -0.0834 -0.0754 0.0000 0.0000 0.1045 -0.1425 0.0251 0.0000 0.0000 0.0002 0.0009 0.0000 0.0000 0.1009 -0.0208 Symmetrie: mz KS: X:N(9) Y:N(1) AX1:N-0.028990 AX2:N-0.029002 Kappa=0.992107;=0.851552;=0.851552;=0.851552;=0.851552;=0.851552; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriledihydroxy-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriledihydroxy-dimer !Degree of planarity (1 is planar): 1.000000. 33-Si#33si[#3n#3n1o1o]#3n[#33si@6c]#3n[#33si@6c] 3.7425 0.0000 0.0000 0.0000 -0.1757 0.2022 0.0000 0.0000 -0.0977 0.0000 -0.0758 0.0000 0.0000 -0.1685 0.0000 0.0000 0.0000 -0.0670 0.0000 0.0000 -0.0649 0.0000 0.0000 0.0000 0.0024 0.0000 Symmetrie: mm2 KS: Z:Si(8) Y:N(9) AX2:N-0.030162 AX1:Si-0.348883 Kappa=1.009640;=0.924362;=0.924362;=0.924362;=0.924362;=0.924362; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriletetrahydroxydimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriletetrahydroxydimer !Degree of planarity (1 is planar): 0.000010. 33-Si#33si[#3n#3n1o1o]#3n[#33si@6c]#3n[#33si@6c]1o1o 4.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: chemcon?? KS: Z:Si(16) X:O(27) AX2:O0.039207 AX1:Si-0.290555 Kappa=0.957670;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriledihydroxy-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriledihydroxy-dimer !Degree of planarity (1 is planar): 0.000007. 33-Si#33si[#3n#3n]#3n[#33si@6c]#3n[#33si@6c]1o1o 4.0891 0.0000 0.0000 0.0000 -0.1495 0.1778 0.0000 0.0000 0.1695 0.0000 0.1467 0.0000 0.0000 -0.7194 0.0000 0.0000 0.0000 -0.2222 0.0000 0.0000 0.0779 0.0000 0.0000 0.0000 0.1268 0.0000 Symmetrie: mm2 KS: Z:Si(16) X:O(27) AX2:O0.039013 AX1:Si-0.348883 Kappa=0.948344;=0.786860;=0.786860;=0.786860;=0.786860;=0.786860; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetramethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetramethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1c]#333c[#333c#333c1c]1c 4.1136 0.0000 0.0000 0.0000 -0.0283 0.0771 0.0000 0.0000 0.0000 0.0000 0.1609 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1049 -0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0521 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(1) Y:C(5) AX1:C0.060670 AX2:C0.055988 Kappa=1.017047;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1c]#333c[#333c#333c1c]1h 4.0290 0.0000 0.0000 0.0000 -0.0399 0.0633 0.0000 0.0000 0.0000 0.0000 0.1327 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1005 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(14) Y:C(3) AX2:C0.056060 AX1:H0.046677 Kappa=1.010223;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1c]#333c[#333c#333c1h]1c 4.1240 0.0000 0.0000 0.0000 -0.0235 0.0845 0.0000 0.0000 0.0000 0.0000 0.1658 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1058 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0556 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(1) Y:C(3) AX1:C0.061210 AX2:C0.059479 Kappa=1.015057;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1c]#333c[#333c#333c1h]1h 4.0315 0.0000 0.0000 0.0000 -0.0372 0.0681 0.0000 0.0000 0.0000 0.0000 0.1373 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1015 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(10) Y:C(2) AX2:C0.060745 AX1:H0.046983 Kappa=1.009490;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1h]#333c[#333c#333c1h]1c 4.1146 0.0000 0.0000 0.0000 -0.0207 0.0841 0.0000 0.0000 0.0000 0.0000 0.1707 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1090 -0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0601 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(1) Y:C(5) AX1:C0.061769 AX2:C0.060872 Kappa=1.014914;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1c]#333c[#333c#333c1h]#333c[#333c#333c1h]1h 4.0257 0.0000 0.0000 0.0000 -0.0348 0.0706 0.0000 0.0000 0.0000 0.0000 0.1427 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1044 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0417 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(9) Y:C(2) AX2:C0.063199 AX1:H0.047356 Kappa=1.009588;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyltetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1h]#333c[#333c#333c1h]#333c[#333c#333c1h]1c 4.1098 0.0000 0.0000 0.0000 -0.0192 0.0884 0.0000 0.0000 0.0000 0.0000 0.1746 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1101 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(1) Y:C(4) AX2:C0.063202 AX1:C0.062290 Kappa=1.014725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetrahedrane !Degree of planarity (1 is planar): 0.000000. 333-C#333c[#333c#333c1h]#333c[#333c#333c1h]#333c[#333c#333c1h]1h 4.0222 0.0000 0.0000 0.0000 -0.0319 0.0740 0.0000 0.0000 0.0000 0.0000 0.1480 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1068 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0448 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(5) Y:C(2) AX2:C0.063550 AX1:H0.047794 Kappa=1.009216;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 0.000000. 333-Si#33si[#3n#3n]#3n[#33si@6c]#3n[#33si@6c]#3c[#3c1h]#3c[#3c1h] 3.8360 0.0000 -0.1130 -0.1051 0.0000 -0.1852 0.0000 0.0000 0.0151 0.2291 0.0000 -0.1914 -0.1789 0.0000 0.0000 0.2126 -0.2592 -0.0149 0.0000 0.0000 0.0048 0.0720 0.0000 0.0000 0.1033 -0.0137 Symmetrie: mz KS: X:N(9) Y:N(1) AX1:N0.005177 AX2:N0.005167 Kappa=0.992107;=0.851552;=0.851552;=0.851552;=0.851552;=0.851552; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclobutadiene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclobutadiene !Degree of planarity (1 is planar): 1.000000. 4-C#4c[#4c1h]#4c[#4c1h]1h 4.0047 0.0000 0.0005 0.0761 0.0000 -0.1463 0.0000 0.0000 -0.0690 0.0419 0.0000 -0.0248 0.0502 0.0000 0.0000 0.1308 -0.1612 0.0193 0.0000 0.0000 -0.0181 -0.0139 0.0000 0.0000 0.0161 -0.0091 Symmetrie: mz KS: X:C(3) Y:C(2) AX2:C0.208600 AX1:C-0.035360 Kappa=1.013621;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid !Degree of planarity (1 is planar): 1.000000. 4-C#4c[2o#4c]#4c[#4c1o]1o 4.0255 0.0000 0.0733 0.0757 0.0000 -0.1674 0.0000 0.0000 -0.0123 -0.0050 0.0000 0.0239 0.0472 0.0000 0.0000 0.1924 -0.1650 0.0120 0.0000 0.0000 -0.0131 0.0059 0.0000 0.0000 -0.0052 -0.0048 Symmetrie: mz KS: X:C(1) Y:C(6) AX2:C0.167375 AX1:C0.044862 Kappa=1.018561;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid_anion !Degree of planarity (1 is planar): 1.000000. 4-C#4c[2o#4c]#4c[2o#4c]1o 4.1007 0.0000 0.0860 0.0785 0.0000 -0.1339 0.0000 0.0000 0.0060 -0.0384 0.0000 0.0352 0.0469 0.0000 0.0000 0.2125 -0.1172 0.0180 0.0000 0.0000 -0.0010 0.0034 0.0000 0.0000 -0.0171 -0.0107 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.116426 AX2:C0.104446 Kappa=1.011774;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid !Degree of planarity (1 is planar): 1.000000. 4-C2o#4c[2o#4c]#4c[#4c1o] 3.9690 0.0000 -0.0374 -0.0212 0.0000 -0.2230 0.0000 0.0000 -0.0045 0.1349 0.0000 -0.0083 -0.0079 0.0000 0.0000 0.1583 -0.1576 0.0171 0.0000 0.0000 0.0055 0.0101 0.0000 0.0000 0.0628 -0.0044 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.044862 AX2:C-0.021590 Kappa=1.020622;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid_anion !Degree of planarity (1 is planar): 1.000000. 4-C2o#4c[2o#4c]#4c[2o#4c] 4.0390 0.0000 -0.0002 0.0025 0.0091 0.2085 0.0000 0.0000 -0.1335 0.0000 0.1879 0.0000 -0.0070 0.1424 0.0000 -0.0001 -0.0036 -0.0438 0.0000 0.0000 -0.0474 0.0000 0.0000 0.0000 0.0110 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:C(2) AX1:O0.186460 AX2:C0.012580 Kappa=1.011774;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 0.957495. 4-N#4si[#4n]#4si[#4n]1c 5.4807 0.0000 0.1008 0.0902 0.0000 -0.0395 0.0000 0.0000 -0.0045 -0.0335 0.0000 0.0327 0.0299 0.0000 0.0000 0.0861 -0.1230 -0.0019 0.0000 0.0000 0.0001 -0.0011 0.0000 0.0000 -0.0088 0.0005 Symmetrie: mz KS: Y:Si(4) X:Si(3) AX2:Si-0.011701 AX1:Si-0.014808 Kappa=0.980227;=0.813848;=0.813848;=0.813848;=0.813848;=0.813848; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrile-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrile-dimer !Degree of planarity (1 is planar): 1.000000. 4-N#4si[#4n]#4si[#4n]@6c 5.4993 0.0000 0.0000 0.0000 -0.1265 0.0151 0.0000 0.0000 -0.0527 0.0000 0.1817 0.0000 0.0000 0.0692 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 -0.0030 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:Si(8) AX1:C0.062880 AX2:Si-0.027086 Kappa=0.980240;=0.786383;=0.786383;=0.786383;=0.786383;=0.786383; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 1.000000. 4-Si#4n[#4si@6c]#4n[#4si1c] 3.6767 0.0000 -0.1418 -0.1095 0.0000 -0.1865 0.0000 0.0000 0.0033 0.1262 0.0000 -0.0617 -0.0532 0.0000 0.0000 0.0800 -0.1231 0.0075 0.0000 0.0000 -0.0027 0.0009 0.0000 0.0000 0.0717 -0.0173 Symmetrie: mz KS: X:N(5) Y:N(2) AX2:N-0.011701 AX1:N-0.026090 Kappa=1.015849;=0.942738;=0.942738;=0.942738;=0.942738;=0.942738; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrile-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrile-dimer !Degree of planarity (1 is planar): 1.000000. 4-Si#4n[#4si@6c]#4n[#4si@6c] 3.6359 0.0000 -0.1402 -0.1255 0.0000 -0.1845 0.0000 0.0000 0.0140 0.1278 0.0000 -0.0637 -0.0571 0.0000 0.0000 0.0817 -0.1140 0.0121 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0681 -0.0151 Symmetrie: mz KS: X:N(1) Y:N(9) AX1:N-0.027086 AX2:N-0.027113 Kappa=1.017920;=0.945315;=0.945315;=0.945315;=0.945315;=0.945315; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 5-C#55c[#55c#5c]#5c[#5c1h]1h 3.9567 0.0000 0.0533 0.0076 0.0000 -0.1539 0.0000 0.0000 0.0323 0.0165 0.0000 0.0388 -0.0042 0.0000 0.0000 0.2090 -0.0679 0.0179 0.0000 0.0000 0.0167 -0.0146 0.0000 0.0000 0.0017 0.0073 Symmetrie: mz KS: X:C(9) Y:C(11) AX1:C0.183766 AX2:C0.080048 Kappa=1.018972;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:47 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 5-C#55c[#65c#55c]#5c[#5c1h]1h 3.9561 0.0000 0.0529 0.0174 0.0000 -0.1728 0.0000 0.0000 0.0341 0.0173 0.0000 0.0399 0.0022 0.0000 0.0000 0.2076 -0.0768 0.0181 0.0000 0.0000 0.0116 -0.0120 0.0000 0.0000 0.0039 0.0089 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.187367 AX2:C0.057333 Kappa=1.019431;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:47 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-C#55n[#5n#55c]#5n[#5n]1h 3.8997 0.0000 0.0800 -0.0202 0.0000 -0.1204 0.0000 0.0000 0.0609 0.0705 0.0000 0.0227 -0.0116 0.0000 0.0000 0.2451 -0.0576 0.0299 0.0000 0.0000 0.0169 -0.0159 0.0000 0.0000 0.0081 0.0237 Symmetrie: mz KS: X:N(7) Y:N(4) AX1:N0.154003 AX2:N0.098599 Kappa=1.022887;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#55c1h]#5c[#55c1h]1h 3.9907 0.0000 0.0581 0.0187 0.0000 -0.1634 0.0000 0.0000 0.0346 0.0203 0.0000 0.0415 0.0017 0.0000 0.0000 0.2202 -0.0591 0.0170 0.0000 0.0000 0.0133 -0.0119 0.0000 0.0000 0.0075 0.0149 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.183766 AX2:C0.057333 Kappa=1.016468;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.999997. 5-C#5c[#5c1.5c]#5c[#5c1h]1c 4.0853 0.0000 0.0390 0.0305 0.0000 -0.1347 0.0000 0.0000 0.0410 -0.0120 0.0000 0.0407 -0.0016 0.0000 0.0000 0.2112 -0.0815 0.0186 0.0000 0.0000 0.0076 -0.0087 0.0000 0.0000 -0.0163 0.0375 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.177244 AX2:C0.085185 Kappa=1.016012;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c1.5c]#5c[#5c1h]1h 3.9919 0.0000 0.0000 0.0000 -0.0484 0.0754 0.0000 0.0000 -0.1096 -0.0002 0.2020 0.0000 0.0000 0.1258 0.0002 0.0000 0.0000 0.0043 0.0000 0.0000 -0.0305 -0.0001 0.0000 0.0000 -0.0043 0.0002 Symmetrie: 2z KS: Z:H(13) Y:C(3) AX2:C0.175358 AX1:H0.037338 Kappa=1.018383;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.999969. 5-C#5c[#5c1c]#5c[#5c1h]1.5c[1.5c1h] 4.0324 0.0000 0.0000 0.0000 0.0057 0.1151 0.0000 0.0000 -0.1065 -0.0006 0.1657 0.0000 0.0000 0.1619 0.0007 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0128 -0.0002 0.0000 0.0000 0.0083 0.0000 Symmetrie: 2z KS: Z:C(6) Y:C(1) AX1:C0.178034 AX2:C0.094150 Kappa=1.018383;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c1c]#5c[#5c1h]1h 4.0061 0.0000 0.0601 0.0163 0.0000 -0.1570 0.0000 0.0000 0.0321 0.0090 0.0000 0.0416 0.0025 0.0000 0.0000 0.2173 -0.0622 0.0201 0.0000 0.0000 0.0108 -0.0114 0.0000 0.0000 0.0044 0.0029 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.188530 AX2:C0.068829 Kappa=1.017428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline !Degree of planarity (1 is planar): 0.999725. 5-C#5c[#5c1h]#5c[#5c1h]1.5c[1.5n@6c] 3.9816 0.0000 0.0000 0.0000 0.0042 0.0856 0.0000 0.0000 -0.0950 0.0000 0.1647 0.0000 0.0000 0.1572 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 Symmetrie: mm2 KS: Z:C(13) Y:C(18) AX1:C0.165422 AX2:C0.085950 Kappa=1.026434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c1h]#5c[#5c1h]1h 4.0718 0.0000 0.0331 0.0459 0.0000 -0.1065 0.0000 0.0000 0.0047 -0.0142 0.0000 0.0083 0.0117 0.0000 0.0000 0.2087 -0.0675 0.0182 0.0000 0.0000 0.0076 -0.0238 0.0000 0.0000 0.0087 0.0064 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.127450 AX2:C0.127427 Kappa=1.010265;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c1h]#5c[#5c1h]@6c 4.4664 0.0000 0.0566 0.0757 0.0000 -0.1357 0.0000 0.0000 0.0048 -0.0162 0.0000 -0.0021 -0.0029 0.0000 0.0000 0.3006 -0.1110 0.0088 0.0000 0.0000 0.0041 -0.0139 0.0000 0.0000 0.1051 0.0683 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.112843 AX2:C0.112837 Kappa=0.997307;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienamine !Degree of planarity (1 is planar): 0.999985. 5-C#5c[#5c1n]#5c[#5c1h]1h 4.0461 0.0000 0.0500 0.0214 0.0000 -0.1126 0.0000 0.0000 0.0218 0.0119 0.0000 0.0354 0.0020 0.0000 0.0000 0.2121 -0.0685 0.0222 0.0000 0.0000 0.0091 -0.0095 0.0000 0.0000 0.0140 0.0022 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.184108 AX2:C0.072566 Kappa=1.015718;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c1o]#5c[#5c1h]1h 4.0511 0.0000 0.0540 0.0209 0.0000 -0.1181 0.0000 0.0000 0.0230 0.0108 0.0000 0.0358 0.0004 0.0000 0.0000 0.2091 -0.0731 0.0226 0.0000 0.0000 0.0084 -0.0098 0.0000 0.0000 0.0157 0.0029 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.189358 AX2:C0.068632 Kappa=1.015325;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5c@6c]#5c[#5c1h]1h 3.6834 0.0000 0.0000 0.0000 0.0001 -0.0868 0.0000 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 -0.0473 0.0000 Symmetrie: mm2 KS: X:C(9) Y:C(1) AX1:C0.144032 AX2:C0.112843 Kappa=1.024200;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-((3H-pyrrol-3-ylidene)methyl)-3-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-((3H-pyrrol-3-ylidene)methyl)-3-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1.5c]#5c[#5c1h]1c 4.0786 0.0000 0.0273 0.0273 0.0000 -0.1570 0.0000 0.0000 0.0107 0.0083 0.0000 0.0171 0.0162 0.0000 0.0000 0.2138 -0.0743 0.0152 0.0000 0.0000 0.0135 -0.0094 0.0000 0.0000 0.0121 0.0157 Symmetrie: mz KS: X:C(13) Y:C(10) AX1:C0.138316 AX2:C0.128066 Kappa=1.013786;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-2-yl)ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-2-yl)ethenol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1.5c]#5c[#5c1h]1h 4.0021 0.0000 0.0253 0.0307 0.0000 -0.1455 0.0000 0.0000 -0.0050 0.0115 0.0000 0.0170 0.0155 0.0000 0.0000 0.2084 -0.0661 0.0200 0.0000 0.0000 0.0039 -0.0167 0.0000 0.0000 0.0111 0.0053 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.156611 AX2:C0.124236 Kappa=1.015790;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-styryl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-styryl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1.5c]#5c[#5n1h]1h 4.0197 0.0000 0.0305 0.0293 0.0000 -0.1302 0.0000 0.0000 0.0036 0.0146 0.0000 0.0228 0.0139 0.0000 0.0000 0.2073 -0.0791 0.0222 0.0000 0.0000 0.0049 -0.0151 0.0000 0.0000 0.0131 0.0058 Symmetrie: mz KS: X:C(17) Y:C(14) AX1:C0.167903 AX2:C0.118320 Kappa=1.017198;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1c]#5c[#5c1c]1c 4.0954 0.0000 0.0297 0.0256 0.0000 -0.1236 0.0000 0.0000 0.0051 0.0057 0.0000 0.0248 0.0134 0.0000 0.0000 0.2081 -0.0759 0.0173 0.0000 0.0000 0.0065 -0.0099 0.0000 0.0000 0.0154 0.0107 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.159555 AX2:C0.105379 Kappa=1.013486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1c]#5c[#5c1c]1h 4.0154 0.0000 0.0000 0.0000 0.0432 0.0622 0.0000 0.0000 -0.0991 0.0000 -0.2024 0.0000 0.0000 -0.1213 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 -0.0259 0.0000 0.0000 0.0000 0.0030 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:C(2) AX2:C0.163676 Kappa=1.016142;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1c]#5c[#5c1h]1h 4.0154 0.0000 0.0354 0.0309 0.0000 -0.1281 0.0000 0.0000 0.0019 0.0039 0.0000 0.0215 0.0091 0.0000 0.0000 0.2105 -0.0661 0.0208 0.0000 0.0000 0.0051 -0.0186 0.0000 0.0000 0.0103 0.0010 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.166117 AX2:C0.114090 Kappa=1.016701;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1c]#5c[#5n1c]1h 4.0256 0.0000 0.0268 0.0344 0.0000 -0.1171 0.0000 0.0000 -0.0011 0.0073 0.0000 0.0179 0.0144 0.0000 0.0000 0.2041 -0.0747 0.0242 0.0000 0.0000 0.0021 -0.0143 0.0000 0.0000 0.0112 0.0060 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.161310 AX2:C0.122856 Kappa=1.016347;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999914. 5-C#5c[#5n1c]#5c[#5n1c]@6c 4.0767 0.0000 0.0197 0.0239 0.0000 -0.1140 0.0000 0.0000 -0.0007 0.0149 0.0000 0.0208 0.0160 0.0000 0.0000 0.2045 -0.0790 0.0170 0.0000 0.0000 0.0029 -0.0081 0.0000 0.0000 0.0147 0.0081 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.151369 AX2:C0.112509 Kappa=1.016950;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1c]#5c[#5n1h]1h 4.0489 0.0000 0.0277 0.0360 0.0000 -0.1264 0.0000 0.0000 -0.0056 0.0090 0.0000 0.0162 0.0150 0.0000 0.0000 0.2089 -0.0803 0.0231 0.0000 0.0000 0.0022 -0.0165 0.0000 0.0000 0.0161 0.0045 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.157680 AX2:C0.133292 Kappa=1.015228;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999720. 5-C#5c[#5n1c]#5c[#5n1h]@6c 4.0826 0.0000 0.0177 0.0281 0.0000 -0.1239 0.0000 0.0000 -0.0040 0.0170 0.0000 0.0195 0.0140 0.0000 0.0000 0.2051 -0.0916 0.0163 0.0000 0.0000 0.0011 -0.0075 0.0000 0.0000 0.0204 0.0120 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.149571 AX2:C0.121200 Kappa=1.017140;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dichloro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dichloro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1cl]#5c[#5c1h]1h 3.9569 0.0000 0.0216 0.0335 0.0000 -0.1270 0.0000 0.0000 -0.0071 0.0138 0.0000 0.0145 0.0091 0.0000 0.0000 0.2037 -0.0714 0.0260 0.0000 0.0000 -0.0004 -0.0183 0.0000 0.0000 0.0130 0.0015 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.169370 AX2:C0.120630 Kappa=1.015146;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-difluoro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-difluoro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1f]#5c[#5c1h]1h 4.0141 0.0000 0.0305 0.0263 0.0000 -0.1134 0.0000 0.0000 -0.0002 0.0202 0.0000 0.0200 0.0058 0.0000 0.0000 0.1999 -0.0767 0.0245 0.0000 0.0000 0.0021 -0.0176 0.0000 0.0000 0.0102 -0.0001 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.180182 AX2:C0.103085 Kappa=1.015230;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1.5c]1h 4.0294 0.0000 0.0436 0.0213 0.0000 -0.1342 0.0000 0.0000 0.0240 0.0129 0.0000 0.0361 -0.0018 0.0000 0.0000 0.2133 -0.0637 0.0194 0.0000 0.0000 0.0134 -0.0159 0.0000 0.0000 0.0045 0.0098 Symmetrie: mz KS: X:C(11) Y:C(8) AX1:C0.191714 AX2:C0.088080 Kappa=1.016356;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-2-methylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-2-methylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1c]1c 4.0871 0.0000 0.0505 0.0136 0.0000 -0.1543 0.0000 0.0000 0.0349 0.0153 0.0000 0.0417 0.0042 0.0000 0.0000 0.2068 -0.0914 0.0155 0.0000 0.0000 0.0155 0.0004 0.0000 0.0000 0.0129 0.0143 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.184625 AX2:C0.066752 Kappa=1.015174;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1c]1h 4.0007 0.0000 0.0231 0.0432 0.0000 -0.1274 0.0000 0.0000 -0.0090 -0.0020 0.0000 0.0032 0.0224 0.0000 0.0000 0.2049 -0.0704 0.0186 0.0000 0.0000 0.0051 -0.0135 0.0000 0.0000 0.0084 0.0088 Symmetrie: mz KS: X:C(1) Y:C(9) AX2:C0.165908 AX1:C0.113326 Kappa=1.016198;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1h]1c 4.0979 0.0000 0.0309 0.0279 0.0000 -0.1383 0.0000 0.0000 0.0047 0.0106 0.0000 0.0244 0.0146 0.0000 0.0000 0.2132 -0.0752 0.0099 0.0000 0.0000 0.0090 -0.0135 0.0000 0.0000 0.0210 0.0152 Symmetrie: mz KS: X:C(6) Y:C(11) AX1:C0.164157 AX2:C0.113326 Kappa=1.012509;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1h]1h 4.0291 0.0000 0.0184 0.0411 0.0000 -0.1374 0.0000 0.0000 -0.0085 0.0051 0.0000 0.0065 0.0256 0.0000 0.0000 0.2130 -0.0747 0.0188 0.0000 0.0000 0.0056 -0.0188 0.0000 0.0000 0.0047 0.0107 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.165484 AX1:C0.117790 Kappa=1.015687;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methoxy-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methoxy-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1h]1o 4.0045 0.0000 0.0554 0.0733 0.0000 -0.1216 0.0000 0.0000 0.0304 -0.0346 0.0000 0.0369 0.0359 0.0000 0.0000 0.2579 -0.0753 0.0122 0.0000 0.0000 0.0027 -0.0133 0.0000 0.0000 -0.0040 -0.0096 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.162325 AX2:C0.116855 Kappa=1.019235;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.999951. 5-C#5c[#5n1h]#5c[#5c1h]@6c 4.0693 0.0000 0.0258 0.0226 0.0000 -0.1360 0.0000 0.0000 0.0017 0.0165 0.0000 0.0204 0.0110 0.0000 0.0000 0.2143 -0.0773 0.0112 0.0000 0.0000 0.0038 -0.0110 0.0000 0.0000 0.0192 0.0122 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.157685 AX2:C0.110007 Kappa=1.016485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methoxy-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methoxy-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5c1o]1h 4.0443 0.0000 0.0378 0.0300 0.0000 -0.1159 0.0000 0.0000 0.0073 0.0144 0.0000 0.0182 0.0100 0.0000 0.0000 0.2056 -0.0701 0.0220 0.0000 0.0000 0.0089 -0.0167 0.0000 0.0000 0.0125 0.0051 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.160713 AX2:C0.116855 Kappa=1.013798;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.998421. 5-C#5c[#5n1h]#5c[#5c@6c]1h 4.0144 0.0000 0.0348 0.0315 0.0000 -0.1333 0.0000 0.0000 0.0093 0.0086 0.0000 0.0223 0.0095 0.0000 0.0000 0.2103 -0.0626 0.0195 0.0000 0.0000 0.0066 -0.0164 0.0000 0.0000 0.0095 0.0061 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.168554 AX2:C0.110007 Kappa=1.015580;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1h]#5c[#5n1h]1h 4.0335 0.0000 0.0266 0.0324 0.0000 -0.1334 0.0000 0.0000 -0.0002 0.0125 0.0000 0.0193 0.0160 0.0000 0.0000 0.2058 -0.0826 0.0214 0.0000 0.0000 0.0059 -0.0158 0.0000 0.0000 0.0160 0.0031 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.162692 AX2:C0.129347 Kappa=1.014485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrazol-4-yl)-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrazol-4-yl)-1H-pyrazole !Degree of planarity (1 is planar): 0.999990. 5-C#5c[#5n1h]#5c[#5n1h]@5c 4.0604 0.0000 0.0237 0.0314 0.0000 -0.1340 0.0000 0.0000 -0.0007 0.0170 0.0000 0.0199 0.0147 0.0000 0.0000 0.2088 -0.0920 0.0122 0.0000 0.0000 0.0030 -0.0072 0.0000 0.0000 0.0248 0.0128 Symmetrie: mz KS: X:C(7) Y:C(10) AX1:C0.156423 AX2:C0.121897 Kappa=1.017204;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999991. 5-C#5c[#5n1h]#5c[#5n1h]@6c 4.0935 0.0000 0.0201 0.0261 0.0000 -0.1332 0.0000 0.0000 -0.0016 0.0172 0.0000 0.0165 0.0138 0.0000 0.0000 0.2105 -0.0945 0.0157 0.0000 0.0000 0.0029 -0.0088 0.0000 0.0000 0.0213 0.0063 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.153519 AX2:C0.124844 Kappa=1.016645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-amine !Degree of planarity (1 is planar): 0.999759. 5-C#5c[#5n1n]#5c[#5c1h]1h 4.0366 0.0000 0.0278 0.0310 0.0000 -0.1043 0.0000 0.0000 -0.0056 0.0084 0.0000 0.0188 0.0097 0.0000 0.0000 0.2080 -0.0653 0.0243 0.0000 0.0000 0.0028 -0.0177 0.0000 0.0000 0.0132 0.0011 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.165554 AX2:C0.113960 Kappa=1.015769;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.999874. 5-C#5c[#5n1n]#5c[#5n1h]1h 4.0412 0.0000 0.0313 0.0294 0.0000 -0.0996 0.0000 0.0000 0.0041 0.0168 0.0000 0.0102 0.0183 0.0000 0.0000 0.1974 -0.0925 0.0249 0.0000 0.0000 0.0057 -0.0137 0.0000 0.0000 0.0106 0.0127 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.159344 AX1:C0.130838 Kappa=1.017576;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.998970. 5-C#5c[#5n1n]#5c[#5n1h]@6c 4.0826 0.0000 0.0095 0.0291 0.0000 -0.0991 0.0000 0.0000 -0.0140 0.0203 0.0000 0.0163 0.0137 0.0000 0.0000 0.2008 -0.0892 0.0186 0.0000 0.0000 -0.0011 -0.0072 0.0000 0.0000 0.0243 0.0104 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.148716 AX2:C0.119315 Kappa=1.018079;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diphenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diphenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.986760. 5-C#5c[#5n1n]#5c[#5n@6c]@6c 4.0875 0.0000 0.0156 0.0244 0.0050 -0.0930 0.0017 -0.0058 -0.0123 0.0184 -0.0066 0.0163 0.0157 -0.0132 0.0143 0.2041 -0.0747 0.0183 0.0033 0.0028 0.0004 -0.0060 0.0044 0.0034 0.0256 0.0064 Symmetrie: 1 KS: X:C(2) Y:C(10) AX1:C0.151791 AX2:C0.107545 Kappa=1.017853;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-ol !Degree of planarity (1 is planar): 0.999995. 5-C#5c[#5n1o]#5c[#5c1h]1h 4.0451 0.0000 0.0291 0.0323 0.0000 -0.1021 0.0000 0.0000 -0.0069 0.0092 0.0000 0.0187 0.0088 0.0000 0.0000 0.2041 -0.0689 0.0248 0.0000 0.0000 0.0021 -0.0174 0.0000 0.0000 0.0138 0.0022 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.169195 AX2:C0.112332 Kappa=1.015150;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-dimethyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-dimethyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999901. 5-C#5c[#5n1o]#5c[#5n1h]1c 4.1171 0.0000 0.0182 0.0367 0.0000 -0.0997 0.0000 0.0000 -0.0142 0.0119 0.0000 0.0169 0.0190 0.0000 0.0000 0.1982 -0.0881 0.0222 0.0000 0.0000 -0.0053 -0.0113 0.0000 0.0000 0.0287 0.0086 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.157661 AX2:C0.128475 Kappa=1.014140;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5n1o]#5c[#5n1h]1h 4.0644 0.0000 0.0187 0.0390 0.0000 -0.0975 0.0000 0.0000 -0.0153 0.0131 0.0000 0.0141 0.0141 0.0000 0.0000 0.1969 -0.0852 0.0260 0.0000 0.0000 -0.0005 -0.0155 0.0000 0.0000 0.0170 0.0037 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.159572 AX2:C0.130041 Kappa=1.014158;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999387. 5-C#5c[#5n1o]#5c[#5n1h]@6c 4.0858 0.0000 0.0100 0.0271 0.0000 -0.0993 0.0000 0.0000 -0.0159 0.0202 0.0000 0.0168 0.0149 0.0000 0.0000 0.1984 -0.0892 0.0197 0.0000 0.0000 -0.0017 -0.0077 0.0000 0.0000 0.0218 0.0088 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.153530 AX2:C0.119049 Kappa=1.017965;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-5-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-5-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.997978. 5-C#5c[#5n@6c]#5c[#5c1h]1h 4.0087 0.0000 0.0305 0.0337 0.0000 -0.1358 0.0000 0.0000 -0.0016 0.0049 0.0000 0.0186 0.0122 0.0000 0.0000 0.2108 -0.0665 0.0196 0.0000 0.0000 0.0055 -0.0181 0.0000 0.0000 0.0107 0.0004 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.157430 AX2:C0.122419 Kappa=1.017086;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-5-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-5-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.998031. 5-C#5c[#5n@6c]#5c[#5n1h]1c 4.0857 0.0000 0.0187 0.0315 0.0000 -0.1314 0.0000 0.0000 -0.0048 0.0130 0.0000 0.0208 0.0187 0.0000 0.0000 0.2012 -0.0888 0.0160 0.0000 0.0000 0.0006 -0.0086 0.0000 0.0000 0.0223 0.0118 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.148677 AX2:C0.128777 Kappa=1.014651;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-diphenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-diphenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999934. 5-C#5c[#5n@6c]#5c[#5n1h]1h 4.0087 0.0000 0.0350 0.0320 0.0000 -0.1345 0.0000 0.0000 0.0087 0.0135 0.0000 0.0217 0.0115 0.0000 0.0000 0.2060 -0.0716 0.0214 0.0000 0.0000 0.0074 -0.0146 0.0000 0.0000 0.0112 0.0053 Symmetrie: mz KS: X:C(16) Y:C(1) AX1:C0.170862 AX2:C0.120125 Kappa=1.017108;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-diphenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-diphenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.996409. 5-C#5c[#5n@6c]#5c[#5n1h]@6c 4.0780 0.0000 0.0134 0.0298 0.0000 -0.1267 0.0000 0.0000 -0.0023 0.0201 0.0000 0.0202 0.0151 0.0000 0.0000 0.2023 -0.0970 0.0129 0.0000 0.0000 0.0005 -0.0121 0.0000 0.0000 0.0202 0.0161 Symmetrie: mz KS: X:C(8) Y:C(17) AX1:C0.145785 AX2:C0.123693 Kappa=1.017221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 0.999998. 5-C#5c[#5n@6n]#5c[#5c1h]1h 4.0278 0.0000 0.0193 0.0419 0.0000 -0.1212 0.0000 0.0000 -0.0143 0.0075 0.0000 0.0150 0.0133 0.0000 0.0000 0.2027 -0.0777 0.0214 0.0000 0.0000 0.0031 -0.0169 0.0000 0.0000 0.0118 0.0062 Symmetrie: mz KS: X:C(8) Y:C(10) AX1:C0.154294 AX2:C0.129807 Kappa=1.014604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-cyanofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-cyanofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1.5c]#5c[#5c1h]1h 3.9651 0.0000 0.0141 0.0329 0.0000 -0.1624 0.0000 0.0000 -0.0037 0.0141 0.0000 0.0062 0.0235 0.0000 0.0000 0.2032 -0.0758 0.0217 0.0000 0.0000 0.0084 -0.0166 0.0000 0.0000 -0.0011 0.0049 Symmetrie: mz KS: X:C(1) Y:C(4) AX2:C0.175082 AX1:C0.116620 Kappa=1.019472;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furanyl-4H-4.9-diazabenzoazulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furanyl-4H-4.9-diazabenzoazulene !Degree of planarity (1 is planar): 0.966154. 5-C#5c[#5o1.5n]#5c[#5c1h]1.5c[2n1h] 4.0540 0.0000 0.0171 0.0108 0.0000 -0.0989 0.0000 0.0000 -0.0070 0.0254 0.0000 0.0112 -0.0015 0.0000 0.0000 0.2016 -0.0667 0.0197 0.0000 0.0000 -0.0009 -0.0039 0.0000 0.0000 0.0294 0.0051 Symmetrie: mz KS: X:C(8) Y:C(5) AX1:C0.171457 AX2:C0.098269 Kappa=1.020838;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-2-amine !Degree of planarity (1 is planar): 0.999998. 5-C#5c[#5o1.5n]#5c[#5c1h]1h 4.0483 0.0000 0.0333 0.0258 0.0000 -0.0988 0.0000 0.0000 0.0011 0.0174 0.0000 0.0230 0.0042 0.0000 0.0000 0.2009 -0.0759 0.0237 0.0000 0.0000 0.0025 -0.0139 0.0000 0.0000 0.0150 0.0011 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.174583 AX2:C0.102919 Kappa=1.014003;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-amino-4-chlorofuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-amino-4-chlorofuran-3-ol !Degree of planarity (1 is planar): 0.999873. 5-C#5c[#5o1.5n]#5c[#5c1o]1cl 4.0710 0.0000 0.0671 0.0576 0.0000 -0.0385 0.0000 0.0000 0.0251 -0.0461 0.0000 0.0296 0.0134 0.0000 0.0000 0.2042 -0.0779 0.0194 0.0000 0.0000 0.0047 0.0022 0.0000 0.0000 0.0239 0.0063 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.176666 AX2:C0.106637 Kappa=1.014847;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1c]1c 4.0921 0.0000 0.0379 0.0163 0.0000 -0.1316 0.0000 0.0000 0.0141 0.0115 0.0000 0.0311 0.0109 0.0000 0.0000 0.2021 -0.0799 0.0159 0.0000 0.0000 0.0082 -0.0066 0.0000 0.0000 0.0120 0.0116 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.178186 AX2:C0.094528 Kappa=1.013692;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2.4-dimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2.4-dimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1c]1f 3.9917 0.0000 -0.1350 0.0177 0.0000 -0.0872 0.0000 0.0000 -0.0894 -0.0158 0.0000 -0.0675 0.0182 0.0000 0.0000 0.2652 0.0051 0.0256 0.0000 0.0000 -0.0237 -0.0043 0.0000 0.0000 0.0074 -0.0028 Symmetrie: mz KS: X:F(1) Y:C(3) AX2:C0.184084 AX1:F-0.005764 Kappa=1.018878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1h]1cl 4.1248 0.0000 0.0693 0.0595 0.0000 -0.0925 0.0000 0.0000 0.0323 -0.0594 0.0000 0.0348 0.0168 0.0000 0.0000 0.2268 -0.0749 0.0189 0.0000 0.0000 0.0058 -0.0088 0.0000 0.0000 0.0098 0.0062 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.179192 AX2:C0.109740 Kappa=1.006474;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1h]1f 3.9811 0.0000 0.0937 0.0970 0.0000 -0.0922 0.0000 0.0000 0.0403 -0.0786 0.0000 0.0539 0.0431 0.0000 0.0000 0.2556 -0.0760 0.0243 0.0000 0.0000 0.0113 -0.0207 0.0000 0.0000 -0.0049 -0.0015 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.182973 AX2:C0.115860 Kappa=1.018935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1h]1h 4.0153 0.0000 0.0398 0.0190 0.0000 -0.1346 0.0000 0.0000 0.0076 0.0091 0.0000 0.0274 0.0082 0.0000 0.0000 0.2051 -0.0734 0.0231 0.0000 0.0000 0.0044 -0.0171 0.0000 0.0000 0.0041 0.0002 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.180901 AX2:C0.106483 Kappa=1.015802;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:48 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-5-methylfuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-5-methylfuran-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1o]1cl 4.1039 0.0000 0.0743 0.0490 0.0000 -0.0801 0.0000 0.0000 0.0348 -0.0461 0.0000 0.0367 0.0169 0.0000 0.0000 0.2176 -0.0831 0.0229 0.0000 0.0000 0.0083 -0.0054 0.0000 0.0000 0.0108 0.0023 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.178305 AX2:C0.107899 Kappa=1.009366;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:48 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-5-methylfuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-5-methylfuran-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5c1o]1f 3.9541 0.0000 0.1014 0.0862 0.0000 -0.0790 0.0000 0.0000 0.0418 -0.0647 0.0000 0.0571 0.0436 0.0000 0.0000 0.2459 -0.0844 0.0287 0.0000 0.0000 0.0132 -0.0172 0.0000 0.0000 -0.0055 -0.0059 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.183173 AX2:C0.112146 Kappa=1.021869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5n1h]1c 4.0768 0.0000 0.0302 0.0128 0.0000 -0.1281 0.0000 0.0000 0.0098 0.0172 0.0000 0.0299 0.0129 0.0000 0.0000 0.1926 -0.0953 0.0170 0.0000 0.0000 0.0082 -0.0042 0.0000 0.0000 0.0170 0.0124 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.177278 AX2:C0.115300 Kappa=1.014834;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1c]#5c[#5n1h]1h 4.0158 0.0000 0.0320 0.0207 0.0000 -0.1253 0.0000 0.0000 0.0038 0.0149 0.0000 0.0249 0.0109 0.0000 0.0000 0.1947 -0.0863 0.0240 0.0000 0.0000 0.0025 -0.0120 0.0000 0.0000 0.0070 0.0058 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.180164 AX2:C0.121055 Kappa=1.015784;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one !Degree of planarity (1 is planar): 0.983262. 5-C#5c[#5o1h]#5c[#5c1.5c]1c 4.1677 0.0000 0.0551 0.0118 0.0000 -0.1453 0.0000 0.0000 0.0162 0.0148 0.0000 0.0368 -0.0029 0.0000 0.0000 0.2180 -0.0802 0.0134 0.0000 0.0000 0.0162 -0.0021 0.0000 0.0000 0.0217 0.0128 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.199388 AX2:C0.072879 Kappa=1.008141;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1.5c]1h 4.0193 0.0000 0.0452 0.0171 0.0000 -0.1442 0.0000 0.0000 0.0210 0.0193 0.0000 0.0301 0.0056 0.0000 0.0000 0.2057 -0.0733 0.0193 0.0000 0.0000 0.0078 -0.0150 0.0000 0.0000 0.0062 0.0067 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.187985 AX2:C0.097865 Kappa=1.015488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1c]1c 4.0946 0.0000 0.0433 0.0186 0.0000 -0.1441 0.0000 0.0000 0.0188 0.0102 0.0000 0.0315 0.0078 0.0000 0.0000 0.2080 -0.0828 0.0146 0.0000 0.0000 0.0111 -0.0061 0.0000 0.0000 0.0152 0.0121 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.185579 AX2:C0.094528 Kappa=1.014233;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1c]1h 4.0294 0.0000 0.0426 0.0228 0.0000 -0.1400 0.0000 0.0000 0.0150 0.0100 0.0000 0.0272 0.0093 0.0000 0.0000 0.2075 -0.0736 0.0201 0.0000 0.0000 0.0050 -0.0146 0.0000 0.0000 0.0091 0.0034 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.184838 AX2:C0.101955 Kappa=1.013842;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-thiochromeno[4.3-c]furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-thiochromeno[4.3-c]furan !Degree of planarity (1 is planar): 0.997145. 5-C#5c[#5o1h]#5c[#5c1c]@6c 4.0473 0.0000 0.0296 0.0128 0.0000 -0.1448 0.0000 0.0000 0.0144 0.0177 0.0000 0.0281 0.0045 0.0000 0.0000 0.2036 -0.0986 0.0159 0.0000 0.0000 0.0038 -0.0054 0.0000 0.0000 0.0110 0.0128 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.177660 AX2:C0.101187 Kappa=1.016429;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1cl]1h 3.9588 0.0000 0.0506 0.0097 0.0000 -0.1367 0.0000 0.0000 0.0202 0.0205 0.0000 0.0280 0.0028 0.0000 0.0000 0.1973 -0.0809 0.0259 0.0000 0.0000 0.0111 -0.0110 0.0000 0.0000 0.0117 0.0009 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.184675 AX2:C0.110271 Kappa=1.013486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-5-methylfuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-5-methylfuran-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1cl]1o 3.9808 0.0000 0.0823 0.0459 0.0000 -0.1312 0.0000 0.0000 0.0246 -0.0290 0.0000 0.0522 0.0242 0.0000 0.0000 0.2442 -0.1093 0.0197 0.0000 0.0000 0.0152 -0.0075 0.0000 0.0000 -0.0228 0.0114 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.182428 AX2:C0.107899 Kappa=1.016227;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2.4-dimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2.4-dimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1f]1c 4.0736 0.0000 0.0448 0.0099 0.0000 -0.1417 0.0000 0.0000 0.0203 0.0205 0.0000 0.0328 0.0047 0.0000 0.0000 0.1972 -0.0916 0.0170 0.0000 0.0000 0.0144 -0.0024 0.0000 0.0000 0.0162 0.0089 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.182527 AX2:C0.110465 Kappa=1.015613;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1f]1h 3.9989 0.0000 0.0484 0.0165 0.0000 -0.1356 0.0000 0.0000 0.0182 0.0185 0.0000 0.0284 0.0043 0.0000 0.0000 0.1949 -0.0809 0.0230 0.0000 0.0000 0.0091 -0.0099 0.0000 0.0000 0.0096 0.0014 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.182688 AX2:C0.116326 Kappa=1.015588;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-5-methylfuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-5-methylfuran-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1f]1o 4.0263 0.0000 0.0807 0.0541 0.0000 -0.1304 0.0000 0.0000 0.0251 -0.0303 0.0000 0.0535 0.0259 0.0000 0.0000 0.2432 -0.1144 0.0166 0.0000 0.0000 0.0123 -0.0060 0.0000 0.0000 -0.0204 0.0169 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.180992 AX2:C0.112146 Kappa=1.017237;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1.5c[3c] 4.0170 0.0000 0.0451 -0.0273 0.0000 -0.1334 0.0000 0.0000 0.0109 -0.0158 0.0000 0.0260 -0.0071 0.0000 0.0000 0.2099 0.0836 0.0076 0.0000 0.0000 0.0027 0.0024 0.0000 0.0000 0.0203 -0.0120 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.174218 AX2:C0.124637 Kappa=1.023360;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1.5c[3n] 4.0674 0.0000 0.0480 -0.0327 0.0000 -0.1236 0.0000 0.0000 0.0112 -0.0059 0.0000 0.0260 -0.0072 0.0000 0.0000 0.2153 0.0803 0.0078 0.0000 0.0000 0.0028 0.0039 0.0000 0.0000 0.0178 -0.0099 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.174906 AX2:C0.123005 Kappa=1.020486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1c 4.0720 0.0000 0.0396 0.0126 0.0000 -0.1473 0.0000 0.0000 0.0152 0.0108 0.0000 0.0307 0.0093 0.0000 0.0000 0.2064 -0.0875 0.0148 0.0000 0.0000 0.0094 -0.0081 0.0000 0.0000 0.0158 0.0079 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.182287 AX2:C0.101955 Kappa=1.014667;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1cl 4.1187 0.0000 0.0698 0.0587 0.0000 -0.1059 0.0000 0.0000 0.0339 -0.0556 0.0000 0.0354 0.0182 0.0000 0.0000 0.2309 -0.0798 0.0168 0.0000 0.0000 0.0078 -0.0102 0.0000 0.0000 0.0120 0.0084 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.183361 AX2:C0.110271 Kappa=1.006389;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1f 3.9823 0.0000 0.0944 0.0968 0.0000 -0.1059 0.0000 0.0000 0.0400 -0.0738 0.0000 0.0552 0.0439 0.0000 0.0000 0.2616 -0.0847 0.0222 0.0000 0.0000 0.0129 -0.0224 0.0000 0.0000 -0.0018 0.0017 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.184984 AX2:C0.116326 Kappa=1.018413;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]1h 4.0252 0.0000 0.0435 0.0192 0.0000 -0.1461 0.0000 0.0000 0.0125 0.0125 0.0000 0.0289 0.0103 0.0000 0.0000 0.2091 -0.0791 0.0195 0.0000 0.0000 0.0060 -0.0161 0.0000 0.0000 0.0094 -0.0003 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.184040 AX2:C0.107230 Kappa=1.015368;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminofuran !Degree of planarity (1 is planar): 0.992411. 5-C#5c[#5o1h]#5c[#5c1h]1n 3.9974 0.0000 -0.0539 0.0212 0.0000 -0.1414 0.0000 0.0000 -0.0126 -0.0197 0.0000 -0.0429 0.0174 0.0000 0.0000 0.2348 0.0125 0.0038 0.0000 0.0000 -0.0055 -0.0099 0.0000 0.0000 0.0055 0.0029 Symmetrie: mz KS: X:N(6) Y:C(2) AX2:C0.177936 AX1:N0.064248 Kappa=1.018485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthio-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthio-furan !Degree of planarity (1 is planar): 0.992510. 5-C#5c[#5o1h]#5c[#5c1h]1s[1c] 4.1429 0.0000 0.0419 0.0186 0.0000 -0.1226 0.0000 0.0000 0.0202 -0.0092 0.0000 0.0260 0.0046 0.0000 0.0000 0.2125 -0.0793 0.0139 0.0000 0.0000 0.0040 -0.0051 0.0000 0.0000 0.0258 0.0128 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.179281 AX2:C0.100459 Kappa=1.006828;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(phenylsulfonyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(phenylsulfonyl)furan !Degree of planarity (1 is planar): 0.998062. 5-C#5c[#5o1h]#5c[#5c1h]1s[2o2o@6c] 4.0456 0.0000 0.0512 0.0310 0.0000 -0.1043 0.0000 0.0000 0.0201 -0.0265 0.0000 0.0183 -0.0052 0.0000 0.0000 0.1987 -0.0625 0.0099 0.0000 0.0000 0.0028 -0.0115 0.0000 0.0000 0.0121 0.0002 Symmetrie: mz KS: X:C(10) Y:C(13) AX1:C0.180542 AX2:C0.105763 Kappa=1.016516;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylsulfinyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylsulfinyl-furan !Degree of planarity (1 is planar): 0.999905. 5-C#5c[#5o1h]#5c[#5c1h]1s[2o@6c] 4.1411 0.0000 0.0311 0.0099 0.0000 -0.1224 0.0000 0.0000 0.0165 -0.0120 0.0000 0.0269 0.0016 0.0000 0.0000 0.1988 -0.0753 0.0199 0.0000 0.0000 0.0022 -0.0138 0.0000 0.0000 0.0097 0.0111 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.180607 AX2:C0.103384 Kappa=1.010399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c1h]@5c 4.0323 0.0000 0.0418 0.0260 0.0000 -0.1322 0.0000 0.0000 0.0105 0.0075 0.0000 0.0255 0.0045 0.0000 0.0000 0.2164 -0.0811 0.0141 0.0000 0.0000 0.0060 -0.0099 0.0000 0.0000 0.0109 0.0093 Symmetrie: mz KS: X:C(7) Y:C(10) AX1:C0.177121 AX2:C0.102803 Kappa=1.020986;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylfuran !Degree of planarity (1 is planar): 0.999876. 5-C#5c[#5o1h]#5c[#5c1h]@6c 4.0591 0.0000 0.0347 0.0118 0.0000 -0.1455 0.0000 0.0000 0.0115 0.0202 0.0000 0.0268 0.0080 0.0000 0.0000 0.2087 -0.0861 0.0121 0.0000 0.0000 0.0048 -0.0080 0.0000 0.0000 0.0165 0.0101 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.176089 AX2:C0.099496 Kappa=1.017366;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminofuran !Degree of planarity (1 is planar): 0.999838. 5-C#5c[#5o1h]#5c[#5c1n]1h 4.0380 0.0000 0.0000 0.0000 0.0433 0.0688 0.0000 0.0000 -0.1045 0.0000 -0.2024 0.0000 0.0000 -0.1246 0.0000 0.0000 0.0000 0.0109 0.0000 0.0000 -0.0293 0.0000 0.0000 0.0000 0.0094 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:C(4) AX2:C0.183657 Kappa=1.013505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthio-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthio-furan !Degree of planarity (1 is planar): 0.999752. 5-C#5c[#5o1h]#5c[#5c1s]1h 3.9849 0.0000 0.0472 0.0156 0.0000 -0.1429 0.0000 0.0000 0.0177 0.0151 0.0000 0.0281 0.0053 0.0000 0.0000 0.2031 -0.0754 0.0229 0.0000 0.0000 0.0109 -0.0125 0.0000 0.0000 0.0090 0.0031 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.186756 AX2:C0.100459 Kappa=1.012187;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5c@5c]1h 4.0052 0.0000 0.0451 0.0138 0.0000 -0.1477 0.0000 0.0000 0.0176 0.0218 0.0000 0.0312 0.0059 0.0000 0.0000 0.2044 -0.0743 0.0199 0.0000 0.0000 0.0075 -0.0132 0.0000 0.0000 0.0076 0.0050 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.188170 AX2:C0.102803 Kappa=1.014682;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-thiochromeno[4.3-c]furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-thiochromeno[4.3-c]furan !Degree of planarity (1 is planar): 0.998656. 5-C#5c[#5o1h]#5c[#5c@6c]1c 4.0273 0.0000 0.0445 0.0255 0.0000 -0.1408 0.0000 0.0000 0.0224 0.0026 0.0000 0.0342 0.0058 0.0000 0.0000 0.1985 -0.0930 0.0177 0.0000 0.0000 0.0049 -0.0088 0.0000 0.0000 0.0108 0.0182 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.185723 AX2:C0.101187 Kappa=1.016429;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylfuran !Degree of planarity (1 is planar): 0.998810. 5-C#5c[#5o1h]#5c[#5c@6c]1h 4.0182 0.0000 0.0083 0.0503 0.0000 -0.1414 0.0000 0.0000 -0.0202 -0.0004 0.0000 -0.0023 0.0284 0.0000 0.0000 0.2031 -0.0768 0.0200 0.0000 0.0000 0.0017 -0.0147 0.0000 0.0000 0.0084 0.0064 Symmetrie: mz KS: X:C(2) Y:C(5) AX2:C0.186697 AX1:C0.099496 Kappa=1.014313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-amine !Degree of planarity (1 is planar): 0.999991. 5-C#5c[#5o1h]#5c[#5n1.5n]1h 4.0208 0.0000 0.0501 0.0102 0.0000 -0.1130 0.0000 0.0000 0.0290 0.0198 0.0000 0.0297 0.0068 0.0000 0.0000 0.1942 -0.0865 0.0245 0.0000 0.0000 0.0083 -0.0103 0.0000 0.0000 0.0086 0.0050 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.201885 AX2:C0.111491 Kappa=1.016468;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5n1c]1c 4.0839 0.0000 0.0352 0.0119 0.0000 -0.1333 0.0000 0.0000 0.0184 0.0176 0.0000 0.0305 0.0117 0.0000 0.0000 0.1961 -0.0949 0.0168 0.0000 0.0000 0.0094 -0.0022 0.0000 0.0000 0.0179 0.0114 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.185396 AX2:C0.106515 Kappa=1.014928;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5n1h]1h 3.9772 0.0000 0.0072 0.0395 0.0000 -0.1342 0.0000 0.0000 -0.0189 0.0098 0.0000 0.0048 0.0295 0.0000 0.0000 0.1927 -0.0937 0.0221 0.0000 0.0000 -0.0003 -0.0146 0.0000 0.0000 0.0054 0.0061 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.184969 AX1:C0.119422 Kappa=1.019459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylisoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylisoxazol-3-amine !Degree of planarity (1 is planar): 0.999671. 5-C#5c[#5o1h]#5c[#5n1n]1c 4.0707 0.0000 0.0401 0.0056 0.0000 -0.1197 0.0000 0.0000 0.0243 0.0212 0.0000 0.0333 0.0077 0.0000 0.0000 0.1904 -0.0981 0.0197 0.0000 0.0000 0.0132 -0.0018 0.0000 0.0000 0.0191 0.0117 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.186126 AX2:C0.105957 Kappa=1.016346;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylisoxazol-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylisoxazol-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5n1o]1c 4.0404 0.0000 0.0405 -0.0011 0.0000 -0.1244 0.0000 0.0000 0.0230 0.0268 0.0000 0.0326 0.0082 0.0000 0.0000 0.1876 -0.1020 0.0188 0.0000 0.0000 0.0136 0.0005 0.0000 0.0000 0.0199 0.0104 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.184964 AX2:C0.112935 Kappa=1.018382;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5n1o]1h 3.9853 0.0000 0.0462 0.0069 0.0000 -0.1201 0.0000 0.0000 0.0208 0.0251 0.0000 0.0290 0.0065 0.0000 0.0000 0.1888 -0.0929 0.0244 0.0000 0.0000 0.0097 -0.0076 0.0000 0.0000 0.0123 0.0039 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.186973 AX2:C0.118183 Kappa=1.017470;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3-phenylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3-phenylisoxazole !Degree of planarity (1 is planar): 0.997467. 5-C#5c[#5o1h]#5c[#5n@6c]1c 4.0594 0.0000 0.0339 0.0095 0.0000 -0.1343 0.0000 0.0000 0.0149 0.0196 0.0000 0.0293 0.0130 0.0000 0.0000 0.1953 -0.0888 0.0160 0.0000 0.0000 0.0088 -0.0037 0.0000 0.0000 0.0178 0.0111 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.185045 AX2:C0.101368 Kappa=1.016245;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1h]#5c[#5n@6c]1h 4.0128 0.0000 0.0407 0.0172 0.0000 -0.1326 0.0000 0.0000 0.0164 0.0176 0.0000 0.0288 0.0094 0.0000 0.0000 0.1977 -0.0822 0.0223 0.0000 0.0000 0.0075 -0.0115 0.0000 0.0000 0.0084 0.0039 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.188792 AX2:C0.109904 Kappa=1.016029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-amine !Degree of planarity (1 is planar): 0.999978. 5-C#5c[#5o1n]#5c[#5c1h]1h 4.0379 0.0000 0.0297 0.0231 0.0000 -0.0981 0.0000 0.0000 -0.0021 0.0160 0.0000 0.0238 0.0083 0.0000 0.0000 0.1980 -0.0771 0.0249 0.0000 0.0000 0.0022 -0.0157 0.0000 0.0000 0.0100 0.0000 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.177412 AX2:C0.103748 Kappa=1.015097;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-amino-4-fluorofuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-amino-4-fluorofuran-3-ol !Degree of planarity (1 is planar): 0.999818. 5-C#5c[#5o1n]#5c[#5c1o]1f 3.9060 0.0000 0.1009 0.1016 0.0000 -0.0394 0.0000 0.0000 0.0334 -0.0677 0.0000 0.0478 0.0369 0.0000 0.0000 0.2282 -0.0790 0.0153 0.0000 0.0000 0.0046 0.0046 0.0000 0.0000 0.0285 0.0123 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.181461 AX2:C0.112004 Kappa=1.030900;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1o]#5c[#5c1h]1h 4.0500 0.0000 0.0324 0.0228 0.0000 -0.0998 0.0000 0.0000 -0.0025 0.0160 0.0000 0.0240 0.0073 0.0000 0.0000 0.1962 -0.0795 0.0255 0.0000 0.0000 0.0019 -0.0154 0.0000 0.0000 0.0105 -0.0007 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.180194 AX2:C0.102481 Kappa=1.014148;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran-2.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran-2.4-diol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1o]#5c[#5c1o]1cl 4.0503 0.0000 0.0630 0.0568 0.0000 -0.0489 0.0000 0.0000 0.0238 -0.0339 0.0000 0.0313 0.0139 0.0000 0.0000 0.2038 -0.0840 0.0194 0.0000 0.0000 0.0031 0.0047 0.0000 0.0000 0.0256 0.0091 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.181761 AX2:C0.102918 Kappa=1.016586;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran-2.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran-2.4-diol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o1o]#5c[#5c1o]1f 3.8654 0.0000 0.0914 0.0980 0.0000 -0.0433 0.0000 0.0000 0.0293 -0.0581 0.0000 0.0539 0.0417 0.0000 0.0000 0.2261 -0.0878 0.0281 0.0000 0.0000 0.0088 -0.0115 0.0000 0.0000 -0.0018 -0.0032 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.184653 AX2:C0.108328 Kappa=1.031275;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o@5c]#5c[#5c1h]1h 4.0198 0.0000 0.0377 0.0205 0.0000 -0.1338 0.0000 0.0000 0.0065 0.0126 0.0000 0.0240 0.0100 0.0000 0.0000 0.2090 -0.0770 0.0222 0.0000 0.0000 0.0039 -0.0156 0.0000 0.0000 0.0111 -0.0026 Symmetrie: mz KS: X:C(8) Y:C(10) AX1:C0.173015 AX2:C0.110429 Kappa=1.016261;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5o@6c]#5c[#5c1h]1h 4.0083 0.0000 0.0125 0.0414 0.0000 -0.1406 0.0000 0.0000 -0.0091 0.0070 0.0000 0.0049 0.0261 0.0000 0.0000 0.2051 -0.0713 0.0224 0.0000 0.0000 0.0054 -0.0156 0.0000 0.0000 0.0034 0.0051 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.172810 AX1:C0.113447 Kappa=1.016470;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-diphenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-diphenylfuran !Degree of planarity (1 is planar): 0.997163. 5-C#5c[#5o@6c]#5c[#5c1h]@6c 4.0689 0.0000 0.0268 0.0181 0.0000 -0.1370 0.0000 0.0000 0.0101 0.0201 0.0000 0.0280 0.0102 0.0000 0.0000 0.2018 -0.0924 0.0119 0.0000 0.0000 0.0007 -0.0097 0.0000 0.0000 0.0103 0.0161 Symmetrie: mz KS: X:C(8) Y:C(17) AX1:C0.164472 AX2:C0.104091 Kappa=1.016954;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1.5c]#5c[#5c1h]1h 3.9486 0.0000 0.0177 0.0243 0.0000 -0.1554 0.0000 0.0000 -0.0042 -0.0014 0.0000 0.0212 0.0156 0.0000 0.0000 0.2208 -0.0383 0.0235 0.0000 0.0000 0.0073 -0.0158 0.0000 0.0000 0.0031 0.0019 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.163021 AX2:C0.124295 Kappa=1.016100;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1.5c]#5c[#5n1h]1h 3.9704 0.0000 0.0242 0.0137 0.0000 -0.1145 0.0000 0.0000 0.0158 0.0051 0.0000 0.0188 0.0155 0.0000 0.0000 0.2205 -0.0365 0.0265 0.0000 0.0000 0.0058 -0.0116 0.0000 0.0000 0.0014 0.0023 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.160986 AX2:C0.135493 Kappa=1.016985;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylamino-thiophene-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylamino-thiophene-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1.5n]#5c[#5c1h]1.5c[3n] 4.0409 0.0000 0.0204 -0.0337 0.0000 -0.0799 0.0000 0.0000 -0.0156 0.0115 0.0000 0.0131 -0.0077 0.0000 0.0000 0.2245 0.0255 0.0145 0.0000 0.0000 0.0045 -0.0029 0.0000 0.0000 0.0209 0.0009 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.143727 AX2:C0.127088 Kappa=1.018965;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1c]#5c[#5c1c]1h 3.9859 0.0000 0.0332 0.0266 0.0000 -0.1375 0.0000 0.0000 0.0133 -0.0061 0.0000 0.0259 0.0107 0.0000 0.0000 0.2209 -0.0273 0.0245 0.0000 0.0000 0.0095 -0.0126 0.0000 0.0000 0.0048 0.0055 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.174901 AX2:C0.108902 Kappa=1.012256;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1c]#5c[#5c1h]1h 3.9847 0.0000 0.0307 0.0247 0.0000 -0.1443 0.0000 0.0000 0.0079 -0.0030 0.0000 0.0266 0.0116 0.0000 0.0000 0.2244 -0.0301 0.0240 0.0000 0.0000 0.0094 -0.0136 0.0000 0.0000 0.0053 0.0056 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.172987 AX2:C0.115534 Kappa=1.013197;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisothiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1c]#5c[#5n1h]1h 3.9771 0.0000 0.0230 0.0344 0.0000 -0.1376 0.0000 0.0000 0.0037 -0.0040 0.0000 0.0235 0.0119 0.0000 0.0000 0.2161 -0.0446 0.0241 0.0000 0.0000 0.0074 -0.0103 0.0000 0.0000 0.0035 0.0133 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.168856 AX2:C0.122011 Kappa=1.013932;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylamino-thiophene-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylamino-thiophene-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1h]#5c[#5c1.5c]1h 3.9588 0.0000 0.0357 0.0158 0.0000 -0.1601 0.0000 0.0000 0.0202 0.0097 0.0000 0.0311 0.0072 0.0000 0.0000 0.2247 -0.0373 0.0206 0.0000 0.0000 0.0137 -0.0173 0.0000 0.0000 -0.0028 0.0141 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.185794 AX2:C0.111943 Kappa=1.015444;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthiophen-2-amine !Degree of planarity (1 is planar): 0.999911. 5-C#5c[#5s1h]#5c[#5c1c]1h 3.9967 0.0000 0.0298 0.0275 0.0000 -0.1544 0.0000 0.0000 0.0147 -0.0025 0.0000 0.0278 0.0095 0.0000 0.0000 0.2247 -0.0335 0.0218 0.0000 0.0000 0.0112 -0.0177 0.0000 0.0000 0.0020 0.0071 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.179919 AX2:C0.110839 Kappa=1.011449;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1h]#5c[#5c1h]1c 4.0518 0.0000 0.0285 0.0195 0.0000 -0.1567 0.0000 0.0000 0.0120 0.0010 0.0000 0.0304 0.0124 0.0000 0.0000 0.2261 -0.0509 0.0164 0.0000 0.0000 0.0135 -0.0070 0.0000 0.0000 0.0091 0.0161 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.175369 AX2:C0.108902 Kappa=1.010878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1h]#5c[#5c1h]1h 3.9830 0.0000 0.0283 0.0245 0.0000 -0.1537 0.0000 0.0000 0.0080 0.0017 0.0000 0.0274 0.0134 0.0000 0.0000 0.2241 -0.0409 0.0218 0.0000 0.0000 0.0100 -0.0151 0.0000 0.0000 0.0058 0.0087 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.174113 AX2:C0.116680 Kappa=1.012486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:49 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1h]#5c[#5n1h]1h 3.9399 0.0000 0.0163 0.0221 0.0000 -0.1593 0.0000 0.0000 -0.0067 0.0210 0.0000 0.0215 0.0153 0.0000 0.0000 0.2169 -0.0542 0.0216 0.0000 0.0000 0.0081 -0.0081 0.0000 0.0000 0.0085 0.0167 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.167029 AX2:C0.142500 Kappa=1.013991;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:49 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthiophen-2-amine !Degree of planarity (1 is planar): 0.999901. 5-C#5c[#5s1n]#5c[#5c1h]1c 4.0366 0.0000 0.0195 0.0243 0.0000 -0.1116 0.0000 0.0000 0.0008 -0.0015 0.0000 0.0260 0.0143 0.0000 0.0000 0.2157 -0.0434 0.0213 0.0000 0.0000 0.0024 -0.0071 0.0000 0.0000 0.0148 0.0110 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.167066 AX2:C0.110839 Kappa=1.014656;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-amine !Degree of planarity (1 is planar): 0.999984. 5-C#5c[#5s1n]#5c[#5c1h]1h 4.0009 0.0000 0.0219 0.0281 0.0000 -0.1124 0.0000 0.0000 -0.0002 -0.0030 0.0000 0.0249 0.0113 0.0000 0.0000 0.2183 -0.0367 0.0257 0.0000 0.0000 0.0082 -0.0126 0.0000 0.0000 0.0075 0.0048 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.170792 AX2:C0.114399 Kappa=1.012961;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s1o]#5c[#5c1h]1h 4.0048 0.0000 0.0238 0.0281 0.0000 -0.1148 0.0000 0.0000 -0.0009 -0.0034 0.0000 0.0246 0.0113 0.0000 0.0000 0.2167 -0.0416 0.0273 0.0000 0.0000 0.0063 -0.0124 0.0000 0.0000 0.0074 0.0050 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.174919 AX2:C0.112905 Kappa=1.013382;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methylthio)thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methylthio)thiophene !Degree of planarity (1 is planar): 0.999979. 5-C#5c[#5s1s]#5c[#5c1h]1h 4.1558 0.0000 0.0867 0.0401 0.0000 -0.1745 0.0000 0.0000 0.0412 0.0074 0.0000 0.0163 0.0040 0.0000 0.0000 0.2899 -0.0345 0.0156 0.0000 0.0000 0.0064 -0.0195 0.0000 0.0000 0.0887 0.0261 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.167935 AX2:C0.120748 Kappa=1.007001;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(thiophen-2-yl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(thiophen-2-yl)furan !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#5s@5c]#5c[#5c1h]1h 3.9687 0.0000 0.0193 0.0253 0.0000 -0.1498 0.0000 0.0000 -0.0011 0.0003 0.0000 0.0217 0.0147 0.0000 0.0000 0.2212 -0.0386 0.0228 0.0000 0.0000 0.0071 -0.0147 0.0000 0.0000 0.0059 0.0039 Symmetrie: mz KS: X:C(1) Y:C(8) AX1:C0.164973 AX2:C0.121603 Kappa=1.015039;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/s-indacene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: s-indacene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#65c1h]#5c[#65c1h]1h 4.0289 0.0000 0.0000 0.0000 0.0480 0.0795 0.0000 0.0000 -0.1176 0.0000 -0.2165 0.0000 0.0000 -0.1274 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0305 0.0000 0.0000 0.0000 -0.0031 0.0000 Symmetrie: mm2 KS: Z:DUM3 Y:C(4) AX2:C0.159688 Kappa=1.014604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#65n1h]#5c[#65c1c]1h 4.0345 0.0000 0.0269 0.0417 0.0000 -0.1451 0.0000 0.0000 -0.0001 0.0050 0.0000 0.0116 0.0183 0.0000 0.0000 0.2174 -0.0598 0.0202 0.0000 0.0000 0.0058 -0.0184 0.0000 0.0000 0.0074 0.0008 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.149049 AX2:C0.134814 Kappa=1.012924;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#65n1h]#5c[#65c1c]1o 4.0519 0.0000 0.0576 0.0821 0.0000 -0.1411 0.0000 0.0000 0.0069 -0.0477 0.0000 0.0345 0.0437 0.0000 0.0000 0.2686 -0.0763 0.0136 0.0000 0.0000 0.0033 -0.0126 0.0000 0.0000 -0.0162 -0.0006 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.148958 AX2:C0.135860 Kappa=1.015037;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#65n1h]#5c[#65c1h]1h 4.0259 0.0000 0.0282 0.0391 0.0000 -0.1573 0.0000 0.0000 -0.0045 0.0077 0.0000 0.0127 0.0211 0.0000 0.0000 0.2199 -0.0605 0.0180 0.0000 0.0000 0.0052 -0.0191 0.0000 0.0000 0.0091 0.0008 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.147370 AX2:C0.139453 Kappa=1.014426;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[1.2-f][1.2.4]triazin-6-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[1.2-f][1.2.4]triazin-6-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#65n1h]#5c[#65c1h]1o 4.0504 0.0000 0.0567 0.0811 0.0000 -0.1502 0.0000 0.0000 0.0264 -0.0347 0.0000 0.0309 0.0427 0.0000 0.0000 0.2703 -0.0779 0.0118 0.0000 0.0000 0.0070 -0.0114 0.0000 0.0000 -0.0052 -0.0106 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.142245 AX2:C0.141842 Kappa=1.014301;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azulene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[#75c1h]#5c[#75c1h]1h 3.9857 0.0000 0.0000 0.0000 0.0514 0.0892 0.0000 0.0000 -0.1545 0.0000 -0.2200 0.0000 0.0000 -0.1249 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 -0.0254 0.0000 0.0000 0.0000 -0.0011 0.0000 Symmetrie: mm2 KS: Z:C(14) Y:C(7) AX2:C0.139583 Kappa=1.017890;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienoneoxime/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienoneoxime !Degree of planarity (1 is planar): 1.000000. 5-C#5c[1.5n#5c]#5c[#5c1h]1h 4.0024 0.0000 0.0555 0.0114 0.0000 -0.1477 0.0000 0.0000 0.0385 0.0212 0.0000 0.0398 -0.0056 0.0000 0.0000 0.2098 -0.0746 0.0185 0.0000 0.0000 0.0173 -0.0101 0.0000 0.0000 0.0055 0.0222 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.194084 AX2:C0.066302 Kappa=1.016008;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylcyclopenta-2.4-dienethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylcyclopenta-2.4-dienethione !Degree of planarity (1 is planar): 1.000000. 5-C#5c[1.5s#5c]#5c[#5c1h]1h 3.9991 0.0000 0.0482 0.0209 0.0000 -0.1229 0.0000 0.0000 0.0289 0.0108 0.0000 0.0197 0.0010 0.0000 0.0000 0.2082 -0.0732 0.0168 0.0000 0.0000 0.0137 -0.0176 0.0000 0.0000 0.0030 0.0208 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.154407 AX2:C0.112740 Kappa=1.012901;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5c]#5c[#5c1h]1c 4.0623 0.0000 0.0498 0.0045 0.0000 -0.1513 0.0000 0.0000 0.0435 0.0171 0.0000 0.0415 -0.0024 0.0000 0.0000 0.2092 -0.0688 0.0137 0.0000 0.0000 0.0221 -0.0054 0.0000 0.0000 0.0049 0.0212 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.188530 AX2:C0.057528 Kappa=1.015326;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5c]#5c[#5c1h]1h 3.9915 0.0000 0.0521 0.0127 0.0000 -0.1476 0.0000 0.0000 0.0417 0.0147 0.0000 0.0398 -0.0032 0.0000 0.0000 0.2082 -0.0625 0.0189 0.0000 0.0000 0.0181 -0.0133 0.0000 0.0000 -0.0030 0.0155 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.190473 AX2:C0.068997 Kappa=1.017812;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienamine !Degree of planarity (1 is planar): 0.992903. 5-C#5c[2c#5c]#5c[#5c1h]1n 4.0272 0.0000 0.0646 -0.0189 0.0000 -0.1560 0.0000 0.0000 0.0534 0.0039 0.0000 0.0459 -0.0067 0.0000 0.0000 0.2290 0.0794 0.0080 0.0000 0.0000 0.0194 0.0016 0.0000 0.0000 -0.0214 -0.0134 Symmetrie: mz KS: X:C(5) Y:N(7) AX1:C0.184108 AX2:N0.078646 Kappa=1.017477;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienol !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5c]#5c[#5c1h]1o 3.9886 0.0000 0.0835 -0.0443 0.0000 -0.1432 0.0000 0.0000 0.0531 0.0396 0.0000 0.0590 -0.0146 0.0000 0.0000 0.2437 0.0842 0.0126 0.0000 0.0000 0.0217 0.0087 0.0000 0.0000 -0.0384 -0.0239 Symmetrie: mz KS: X:C(5) Y:O(7) AX1:C0.189358 AX2:O0.043041 Kappa=1.018816;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3-(propan-2-ylidene)furan-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3-(propan-2-ylidene)furan-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5c]#5c[#5o1h]1c 4.0938 0.0000 0.0499 0.0038 0.0000 -0.1387 0.0000 0.0000 0.0243 0.0147 0.0000 0.0407 0.0007 0.0000 0.0000 0.2116 -0.0655 0.0141 0.0000 0.0000 0.0166 -0.0059 0.0000 0.0000 0.0103 0.0084 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.200224 AX2:C0.070899 Kappa=1.014654;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylenefuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylenefuran-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5c]#5c[#5o1h]1h 4.0359 0.0000 0.0503 0.0135 0.0000 -0.1372 0.0000 0.0000 0.0239 0.0165 0.0000 0.0405 -0.0029 0.0000 0.0000 0.2090 -0.0672 0.0203 0.0000 0.0000 0.0146 -0.0105 0.0000 0.0000 0.0052 0.0094 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.202352 AX2:C0.088687 Kappa=1.014693;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-2-methylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-2-methylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5n]#5c[#5c1c]1c 4.0555 0.0000 0.0445 0.0076 0.0000 -0.1566 0.0000 0.0000 0.0384 0.0134 0.0000 0.0407 0.0003 0.0000 0.0000 0.2048 -0.0759 0.0157 0.0000 0.0000 0.0214 -0.0045 0.0000 0.0000 0.0039 0.0193 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.184625 AX2:C0.064916 Kappa=1.016040;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2c#5n]#5c[#5n1c]1c 4.0530 0.0000 0.0405 0.0171 0.0000 -0.1454 0.0000 0.0000 0.0380 0.0011 0.0000 0.0389 -0.0026 0.0000 0.0000 0.1824 -0.1103 0.0201 0.0000 0.0000 0.0054 -0.0051 0.0000 0.0000 -0.0004 0.0273 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.184077 AX2:C0.097701 Kappa=1.018461;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-4-phenylfuran-2(5H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-4-phenylfuran-2(5H)-one !Degree of planarity (1 is planar): 0.999816. 5-C#5c[2c#5o]#5c[#5c1h]@6c 4.0262 0.0000 0.0504 0.0001 0.0000 -0.1910 0.0000 0.0000 0.0415 -0.0294 0.0000 0.0410 -0.0011 0.0000 0.0000 0.2115 0.0667 0.0119 0.0000 0.0000 0.0194 -0.0004 0.0000 0.0000 -0.0013 -0.0078 Symmetrie: mz KS: X:C(10) Y:C(4) AX1:C0.192179 AX2:C0.071412 Kappa=1.017972;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienimine !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2n#5c]#5c[#5c1h]1h 3.9962 0.0000 0.0508 0.0124 0.0000 -0.1515 0.0000 0.0000 0.0459 0.0173 0.0000 0.0431 -0.0049 0.0000 0.0000 0.2046 -0.0637 0.0204 0.0000 0.0000 0.0189 -0.0103 0.0000 0.0000 -0.0047 0.0158 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.198606 AX2:C0.050611 Kappa=1.017313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-3H-pyrazol-3-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-3H-pyrazol-3-imine !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2n#5n]#5c[#5n1c]1h 3.9411 0.0000 0.0479 0.0037 0.0000 -0.1495 0.0000 0.0000 0.0364 0.0150 0.0000 0.0411 -0.0007 0.0000 0.0000 0.1874 -0.0754 0.0245 0.0000 0.0000 0.0156 -0.0090 0.0000 0.0000 -0.0112 0.0061 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.203433 AX2:C0.080425 Kappa=1.020996;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5c]#5c[#5c1h]1h 3.9931 0.0000 0.0506 0.0131 0.0000 -0.1538 0.0000 0.0000 0.0482 0.0203 0.0000 0.0449 -0.0042 0.0000 0.0000 0.1996 -0.0643 0.0213 0.0000 0.0000 0.0191 -0.0060 0.0000 0.0000 -0.0058 0.0151 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.205165 AX2:C0.031938 Kappa=1.018434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminocyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminocyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5c]#5c[1.5n#5c]1h 4.1888 0.0000 0.0544 0.0463 0.0000 -0.0880 0.0000 0.0000 0.0237 0.0269 0.0000 0.0275 0.0021 0.0000 0.0000 0.2253 -0.0709 0.0206 0.0000 0.0000 0.0140 -0.0071 0.0000 0.0000 0.0430 0.0168 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.180943 AX2:C0.078289 Kappa=1.004862;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5n]#5c[#5c1h]1.5c[@5c1h] 4.0818 0.0000 0.0134 0.0130 0.0000 -0.1254 0.0000 0.0000 0.0515 -0.0171 0.0000 0.0286 -0.0005 0.0000 0.0000 0.2126 -0.0108 0.0159 0.0000 0.0000 0.0028 -0.0077 0.0000 0.0000 -0.0136 0.0016 Symmetrie: mz KS: X:C(7) Y:C(12) AX1:C0.168544 AX2:C0.088080 Kappa=1.015433;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5n]#5c[#5c1h]1h 3.9716 0.0000 0.0507 0.0102 0.0000 -0.1726 0.0000 0.0000 0.0527 0.0227 0.0000 0.0469 -0.0032 0.0000 0.0000 0.1955 -0.0704 0.0219 0.0000 0.0000 0.0204 -0.0041 0.0000 0.0000 -0.0063 0.0159 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.209710 AX2:C0.028340 Kappa=1.018511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one !Degree of planarity (1 is planar): 0.998069. 5-C#5c[2o#5o]#5c[#5c1c]1.5c[@5c1c] 3.9669 0.0000 0.0000 0.0000 0.0357 0.1226 0.0000 0.0000 -0.0682 0.0000 0.1493 0.0000 0.0000 0.1573 0.0000 0.0000 0.0000 -0.0119 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0000 0.0165 0.0000 Symmetrie: mm2 KS: Z:C(8) Y:C(4) AX1:C0.180022 AX2:C0.072879 Kappa=1.019055;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5o]#5c[#5c1c]1h 3.9677 0.0000 0.0619 0.0105 0.0000 -0.1649 0.0000 0.0000 0.0504 0.0267 0.0000 0.0439 0.0000 0.0000 0.0000 0.1980 -0.0697 0.0234 0.0000 0.0000 0.0160 0.0000 0.0000 0.0000 -0.0021 0.0000 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.204768 AX2:C0.061169 Kappa=1.018076;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5o]#5c[#5c1h]1c 4.0247 0.0000 0.0508 0.0038 0.0000 -0.1923 0.0000 0.0000 0.0564 -0.0382 0.0000 0.0468 0.0018 0.0000 0.0000 0.1964 0.0800 0.0144 0.0000 0.0000 0.0251 -0.0102 0.0000 0.0000 -0.0034 -0.0108 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C0.204768 AX2:C0.056231 Kappa=1.017005;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C#5c[2o#5o]#5c[#5c1h]1h 3.9492 0.0000 0.0610 0.0094 0.0000 -0.1845 0.0000 0.0000 0.0545 0.0302 0.0000 0.0480 -0.0009 0.0000 0.0000 0.1967 -0.0716 0.0220 0.0000 0.0000 0.0189 -0.0003 0.0000 0.0000 -0.0058 0.0046 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.210197 AX2:C0.052055 Kappa=1.018332;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-4-phenylfuran-2(5H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-4-phenylfuran-2(5H)-one !Degree of planarity (1 is planar): 0.997406. 5-C#5c[2o#5o]#5c[#5c@6c]1h 3.9680 0.0000 0.0535 0.0135 0.0000 -0.1480 0.0000 0.0000 0.0396 0.0210 0.0000 0.0380 0.0016 0.0000 0.0000 0.1969 -0.0668 0.0244 0.0000 0.0000 0.0140 0.0005 0.0000 0.0000 -0.0005 -0.0022 Symmetrie: mz KS: X:C(3) Y:O(13) AX1:C0.192179 Kappa=1.018181;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#55c1h]#5n[#55c]1h 3.9300 0.0000 0.0568 -0.0042 0.0000 -0.1459 0.0000 0.0000 0.0534 0.0540 0.0000 0.0144 -0.0043 0.0000 0.0000 0.2630 -0.0391 0.0231 0.0000 0.0000 0.0165 -0.0205 0.0000 0.0000 0.0016 0.0280 Symmetrie: mz KS: X:N(6) Y:N(8) AX1:N0.149019 AX2:N0.092634 Kappa=1.019074;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dichloro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dichloro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5c[#5c1h]1cl 4.1094 0.0000 0.0929 0.0205 0.0000 -0.0678 0.0000 0.0000 0.0718 -0.0272 0.0000 0.0378 -0.0046 0.0000 0.0000 0.2379 -0.0801 0.0224 0.0000 0.0000 0.0220 -0.0123 0.0000 0.0000 0.0004 0.0371 Symmetrie: mz KS: X:C(5) Y:N(2) AX1:C0.169370 AX2:N0.085717 Kappa=1.007941;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-difluoro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-difluoro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5c[#5c1h]1f 3.9763 0.0000 0.1270 0.0613 0.0000 -0.0633 0.0000 0.0000 0.0795 -0.0520 0.0000 0.0655 0.0170 0.0000 0.0000 0.2595 -0.0945 0.0275 0.0000 0.0000 0.0258 -0.0269 0.0000 0.0000 -0.0199 0.0401 Symmetrie: mz KS: X:C(5) Y:N(2) AX1:C0.180182 AX2:N0.090398 Kappa=1.020352;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrole !Degree of planarity (1 is planar): 0.999934. 5-C#5n[#5c1c]#5c[#5c1h]1h 3.9740 0.0000 0.0594 -0.0049 0.0000 -0.1046 0.0000 0.0000 0.0652 0.0321 0.0000 0.0293 -0.0114 0.0000 0.0000 0.2129 -0.0847 0.0207 0.0000 0.0000 0.0156 -0.0133 0.0000 0.0000 -0.0047 0.0342 Symmetrie: mz KS: X:C(7) Y:N(2) AX1:C0.163912 AX2:N0.092293 Kappa=1.017782;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5c[#5n1h]1h 3.9953 0.0000 -0.0315 0.0577 0.0000 -0.1039 0.0000 0.0000 -0.0801 -0.0029 0.0000 -0.0191 0.0304 0.0000 0.0000 0.2201 -0.0666 0.0240 0.0000 0.0000 -0.0035 -0.0221 0.0000 0.0000 0.0310 -0.0146 Symmetrie: mz KS: X:N(7) Y:C(2) AX2:C0.170231 AX1:N0.087460 Kappa=1.018995;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trimethylimidazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5n[#5c1c]1c 3.9314 0.0000 0.0000 0.0000 0.0227 0.1215 0.0000 0.0000 -0.0909 0.0000 0.2105 0.0000 0.0000 0.1486 0.0000 0.0000 0.0000 -0.0102 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0054 0.0000 Symmetrie: mm2 KS: Z:C(12) Y:N(1) AX2:N0.120858 AX1:C0.057317 Kappa=1.023147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylimidazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5n[#5c1c]1h 3.9227 0.0000 0.0010 0.0017 0.0000 -0.1317 0.0000 0.0000 -0.0128 0.0374 0.0000 0.0017 0.0024 0.0000 0.0000 0.2310 -0.0690 0.0254 0.0000 0.0000 0.0073 -0.0212 0.0000 0.0000 0.0088 0.0069 Symmetrie: mz KS: X:N(2) Y:N(1) AX1:N0.130441 AX2:N0.130416 Kappa=1.021735;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5n[#5c]1c 4.0588 0.0000 0.0542 -0.0059 0.0000 -0.1334 0.0000 0.0000 0.0512 0.0536 0.0000 0.0156 -0.0011 0.0000 0.0000 0.2580 -0.0563 0.0188 0.0000 0.0000 0.0186 -0.0130 0.0000 0.0000 0.0211 0.0357 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.147342 AX2:N0.094864 Kappa=1.018459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5n[#5c]1h 3.9540 0.0000 -0.0198 0.0550 0.0000 -0.1280 0.0000 0.0000 -0.0757 -0.0080 0.0000 -0.0088 0.0100 0.0000 0.0000 0.2518 -0.0572 0.0233 0.0000 0.0000 0.0027 -0.0257 0.0000 0.0000 0.0254 -0.0022 Symmetrie: mz KS: X:N(7) Y:N(1) AX2:N0.151581 AX1:N0.101096 Kappa=1.022812;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 0.991065. 5-C#5n[#5c1c]#5n[#5c]1n 4.0550 0.0000 0.0712 0.0202 0.0000 -0.1421 0.0000 0.0000 0.0532 0.0295 0.0000 0.0219 0.0083 0.0000 0.0000 0.2888 -0.0557 0.0152 0.0000 0.0000 0.0174 -0.0098 0.0000 0.0000 0.0052 0.0312 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.151477 AX2:N0.099857 Kappa=1.018836;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-imidazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-imidazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1c]#5n[#5c]1o 4.0230 0.0000 0.0927 -0.0430 0.0000 -0.1420 0.0000 0.0000 0.0539 0.0004 0.0000 0.0307 -0.0193 0.0000 0.0000 0.3090 0.0487 0.0185 0.0000 0.0000 0.0161 0.0167 0.0000 0.0000 -0.0171 -0.0241 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.159423 AX2:O0.051707 Kappa=1.020561;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:50 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2H-isoindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2H-isoindole !Degree of planarity (1 is planar): 0.999934. 5-C#5n[#5c1c]#65c[#65c#6c]1h 3.9567 0.0000 -0.0291 0.0436 0.0000 -0.0876 0.0000 0.0000 -0.0702 -0.0066 0.0000 -0.0128 0.0163 0.0000 0.0000 0.2162 -0.0503 0.0247 0.0000 0.0000 0.0003 -0.0209 0.0000 0.0000 0.0195 -0.0152 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.148276 AX1:N0.098066 Kappa=1.020706;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:50 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-((3H-pyrrol-3-ylidene)methyl)-3-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-((3H-pyrrol-3-ylidene)methyl)-3-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1c]1.5c[@5c1h] 4.0534 0.0000 -0.0382 -0.0241 0.0000 -0.1122 0.0000 0.0000 -0.0623 -0.0216 0.0000 -0.0285 -0.0037 0.0000 0.0000 0.2322 0.0617 0.0140 0.0000 0.0000 -0.0074 0.0105 0.0000 0.0000 0.0360 -0.0037 Symmetrie: mz KS: X:N(11) Y:C(7) AX2:C0.129141 AX1:N0.081136 Kappa=1.016394;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1c]1c 4.0818 0.0000 -0.0303 0.0526 0.0000 -0.1075 0.0000 0.0000 -0.0691 -0.0039 0.0000 -0.0193 0.0312 0.0000 0.0000 0.2329 -0.0556 0.0171 0.0000 0.0000 -0.0082 -0.0220 0.0000 0.0000 0.0444 0.0028 Symmetrie: mz KS: X:N(8) Y:C(3) AX2:C0.159555 AX1:N0.088739 Kappa=1.015267;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1c]1h 3.9982 0.0000 0.0667 -0.0073 0.0000 -0.1012 0.0000 0.0000 0.0566 0.0308 0.0000 0.0289 -0.0145 0.0000 0.0000 0.2172 -0.0933 0.0214 0.0000 0.0000 0.0160 -0.0147 0.0000 0.0000 0.0079 0.0307 Symmetrie: mz KS: X:C(1) Y:N(8) AX1:C0.164157 AX2:N0.089735 Kappa=1.017315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-2-yl)ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-2-yl)ethenol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1h]1.5c[2c1o] 4.0359 0.0000 -0.0263 0.0559 0.0000 -0.1074 0.0000 0.0000 -0.0650 -0.0026 0.0000 -0.0222 0.0193 0.0000 0.0000 0.2345 -0.0605 0.0177 0.0000 0.0000 -0.0071 -0.0225 0.0000 0.0000 0.0426 0.0103 Symmetrie: mz KS: X:N(7) Y:C(4) AX2:C0.156611 AX1:N0.088041 Kappa=1.019740;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-(1-(2H-pyrrol-2-ylidene)ethyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-(1-(2H-pyrrol-2-ylidene)ethyl)-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1h]1.5c[@5c1c] 4.0344 0.0000 -0.0367 0.0322 0.0000 -0.1122 0.0000 0.0000 -0.0645 0.0145 0.0000 -0.0256 0.0050 0.0000 0.0000 0.2361 -0.0633 0.0150 0.0000 0.0000 -0.0083 -0.0160 0.0000 0.0000 0.0425 0.0116 Symmetrie: mz KS: X:N(7) Y:C(4) AX2:C0.137981 AX1:N0.085219 Kappa=1.018897;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1h]1.5c[@5c1h] 4.0212 0.0000 -0.0318 0.0260 0.0000 -0.1203 0.0000 0.0000 -0.0624 0.0197 0.0000 -0.0274 0.0045 0.0000 0.0000 0.2363 -0.0549 0.0159 0.0000 0.0000 -0.0035 -0.0124 0.0000 0.0000 0.0434 0.0035 Symmetrie: mz KS: X:N(11) Y:C(8) AX2:C0.139206 AX1:N0.085758 Kappa=1.020485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole !Degree of planarity (1 is planar): 0.998861. 5-C#5n[#5c1h]#5c[#5c1h]1.5c[@6c@5c] 4.0611 0.0000 -0.0290 0.0330 0.0000 -0.1160 0.0000 0.0000 -0.0658 0.0165 0.0000 -0.0274 0.0066 0.0000 0.0000 0.2383 -0.0574 0.0125 0.0000 0.0000 -0.0078 -0.0147 0.0000 0.0000 0.0456 0.0147 Symmetrie: mz KS: X:N(17) Y:C(14) AX2:C0.136638 AX1:N0.084729 Kappa=1.016334;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1h]1c 4.0953 0.0000 -0.0290 0.0555 0.0000 -0.1198 0.0000 0.0000 -0.0732 -0.0037 0.0000 -0.0174 0.0311 0.0000 0.0000 0.2378 -0.0652 0.0136 0.0000 0.0000 -0.0088 -0.0244 0.0000 0.0000 0.0471 0.0056 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.163676 AX1:N0.091730 Kappa=1.013651;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1h]1h 4.0010 0.0000 0.0590 -0.0106 0.0000 -0.1121 0.0000 0.0000 0.0635 0.0401 0.0000 0.0321 -0.0096 0.0000 0.0000 0.2163 -0.0905 0.0204 0.0000 0.0000 0.0169 -0.0202 0.0000 0.0000 0.0000 0.0351 Symmetrie: mz KS: X:C(1) Y:N(7) AX1:C0.165484 AX2:N0.092532 Kappa=1.017937;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-5-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-5-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.999554. 5-C#5n[#5c1h]#5c[#5c1h]@6c 4.0638 0.0000 -0.0358 0.0417 0.0000 -0.1131 0.0000 0.0000 -0.0733 0.0071 0.0000 -0.0224 0.0219 0.0000 0.0000 0.2352 -0.0691 0.0150 0.0000 0.0000 -0.0066 -0.0176 0.0000 0.0000 0.0370 -0.0066 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.157430 AX1:N0.082399 Kappa=1.018101;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 0.999998. 5-C#5n[#5c1h]#5c[#5c1h]@6n 4.0272 0.0000 0.0022 0.0941 0.0000 -0.0942 0.0000 0.0000 -0.0198 -0.0503 0.0000 -0.0116 0.0334 0.0000 0.0000 0.2569 -0.0522 0.0202 0.0000 0.0000 -0.0006 -0.0254 0.0000 0.0000 0.0241 -0.0007 Symmetrie: mz KS: X:N(18) Y:C(9) AX2:C0.154294 AX1:N0.101344 Kappa=1.020698;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methoxy-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methoxy-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5c1o]1h 4.0067 0.0000 -0.0218 0.0518 0.0000 -0.0788 0.0000 0.0000 -0.0648 0.0079 0.0000 -0.0196 0.0225 0.0000 0.0000 0.2281 -0.0569 0.0245 0.0000 0.0000 -0.0036 -0.0194 0.0000 0.0000 0.0330 0.0039 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.162325 AX1:N0.086888 Kappa=1.018368;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.998003. 5-C#5n[#5c1h]#5c[#5c@6c]1h 3.9953 0.0000 0.0607 -0.0066 0.0000 -0.1093 0.0000 0.0000 0.0534 0.0331 0.0000 0.0274 -0.0114 0.0000 0.0000 0.2185 -0.0971 0.0215 0.0000 0.0000 0.0155 -0.0167 0.0000 0.0000 0.0085 0.0308 Symmetrie: mz KS: X:C(1) Y:N(9) AX1:C0.157685 AX2:N0.095539 Kappa=1.018495;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-imidazole-4.5-dicarbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-imidazole-4.5-dicarbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1.5c]1.5c[3n] 4.0207 0.0000 -0.0242 0.0545 0.0000 -0.1024 0.0000 0.0000 -0.0616 0.0094 0.0000 -0.0209 0.0204 0.0000 0.0000 0.2384 -0.0646 0.0149 0.0000 0.0000 -0.0041 -0.0097 0.0000 0.0000 0.0371 0.0062 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.153205 AX1:N0.088336 Kappa=1.024748;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-4-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-4-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1.5c]1h 3.9457 0.0000 -0.0298 0.0470 0.0000 -0.1277 0.0000 0.0000 -0.0625 0.0114 0.0000 -0.0171 0.0252 0.0000 0.0000 0.2269 -0.0594 0.0254 0.0000 0.0000 0.0019 -0.0237 0.0000 0.0000 0.0217 -0.0035 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.164915 AX1:N0.099314 Kappa=1.021966;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1c]1h 4.0129 0.0000 -0.0382 0.0593 0.0000 -0.0990 0.0000 0.0000 -0.0737 0.0029 0.0000 -0.0214 0.0295 0.0000 0.0000 0.2261 -0.0582 0.0259 0.0000 0.0000 -0.0012 -0.0221 0.0000 0.0000 0.0292 -0.0042 Symmetrie: mz KS: X:N(6) Y:C(2) AX2:C0.169681 AX1:N0.084687 Kappa=1.017193;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1h]1.5c[3n] 4.0550 0.0000 0.0689 -0.0111 0.0000 -0.0892 0.0000 0.0000 0.0598 0.0375 0.0000 0.0288 -0.0194 0.0000 0.0000 0.2136 -0.1160 0.0124 0.0000 0.0000 0.0110 -0.0051 0.0000 0.0000 0.0223 0.0360 Symmetrie: mz KS: X:C(4) Y:N(13) AX1:C0.160369 AX2:N0.081544 Kappa=1.021764;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1h]1c 4.0771 0.0000 -0.0389 0.0568 0.0000 -0.1143 0.0000 0.0000 -0.0809 0.0071 0.0000 -0.0176 0.0348 0.0000 0.0000 0.2235 -0.0710 0.0179 0.0000 0.0000 -0.0102 -0.0197 0.0000 0.0000 0.0452 0.0041 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.169772 AX1:N0.083911 Kappa=1.014938;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1h]1h 4.0013 0.0000 -0.0313 0.0619 0.0000 -0.1095 0.0000 0.0000 0.0371 -0.0685 0.0000 -0.0163 0.0337 0.0000 0.0000 0.2290 0.0374 0.0235 0.0000 0.0000 -0.0209 -0.0117 0.0000 0.0000 -0.0161 -0.0297 Symmetrie: mz KS: X:H(2) Y:C(3) AX2:C0.171952 AX1:H0.040922 Kappa=1.016994;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-nitro-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-nitro-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5c[#5n1n]1.5c[3n] 4.0478 0.0000 -0.0242 0.0396 0.0000 -0.1100 0.0000 0.0000 -0.0652 0.0075 0.0000 -0.0167 0.0264 0.0000 0.0000 0.2437 -0.0611 0.0206 0.0000 0.0000 -0.0019 -0.0125 0.0000 0.0000 0.0384 -0.0256 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.156813 AX1:N0.088263 Kappa=1.019628;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.999741. 5-C#5n[#5c1h]#5c[#5n1n]1c 4.0855 0.0000 0.0539 -0.0241 0.0000 -0.0735 0.0000 0.0000 0.0572 0.0477 0.0000 0.0351 -0.0089 0.0000 0.0000 0.1976 -0.1182 0.0234 0.0000 0.0000 0.0149 -0.0114 0.0000 0.0000 0.0299 0.0295 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.164880 AX2:N0.075458 Kappa=1.016110;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.999505. 5-C#5n[#5c1h]#5c[#5n1n]1h 4.0257 0.0000 0.0550 -0.0166 0.0000 -0.0614 0.0000 0.0000 0.0585 0.0452 0.0000 0.0326 -0.0159 0.0000 0.0000 0.2038 -0.1103 0.0278 0.0000 0.0000 0.0124 -0.0174 0.0000 0.0000 0.0074 0.0342 Symmetrie: mz KS: X:C(4) Y:N(7) AX1:C0.168678 AX2:N0.072827 Kappa=1.018547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazolium !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5n[#5c1h]1h 3.8562 0.0000 0.0000 0.0000 0.0138 0.1253 0.0000 0.0000 -0.1048 0.0000 0.2319 0.0000 0.0000 0.1597 0.0000 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0392 0.0000 0.0000 0.0000 -0.0061 0.0000 Symmetrie: mm2 KS: Z:H(7) Y:N(5) AX2:N0.133121 AX1:H0.039837 Kappa=1.027648;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.999998. 5-C#5n[#5c1h]#5n[#5c]1c 4.0710 0.0000 0.0483 -0.0002 0.0000 -0.1436 0.0000 0.0000 0.0416 0.0502 0.0000 0.0114 -0.0018 0.0000 0.0000 0.2638 -0.0607 0.0156 0.0000 0.0000 0.0199 -0.0179 0.0000 0.0000 0.0284 0.0388 Symmetrie: mz KS: X:N(3) Y:N(7) AX1:N0.144868 AX2:N0.107670 Kappa=1.016637;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5n[#5c]1h 3.9785 0.0000 -0.0277 0.0501 0.0000 -0.1357 0.0000 0.0000 0.0340 -0.0671 0.0000 -0.0098 0.0154 0.0000 0.0000 0.2667 0.0270 0.0225 0.0000 0.0000 -0.0263 -0.0090 0.0000 0.0000 -0.0093 -0.0200 Symmetrie: mz KS: X:H(7) Y:N(5) AX2:N0.153364 AX1:H0.038394 Kappa=1.023463;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 0.996261. 5-C#5n[#5c1h]#5n[#5c]1n 4.0307 0.0000 0.0710 0.0081 0.0000 -0.1504 0.0000 0.0000 0.0513 0.0302 0.0000 0.0199 0.0031 0.0000 0.0000 0.2914 -0.0617 0.0134 0.0000 0.0000 0.0207 -0.0084 0.0000 0.0000 0.0022 0.0082 Symmetrie: mz KS: X:N(4) Y:N(7) AX1:N0.152466 AX2:N0.097325 Kappa=1.020927;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 0.992714. 5-C#5n[#5c1h]#5n[#5c]1s[2o1c] 4.1437 0.0000 0.0454 -0.0116 0.0000 -0.1186 0.0000 0.0000 0.0606 0.0239 0.0000 0.0083 -0.0100 0.0000 0.0000 0.2589 -0.0523 0.0210 0.0000 0.0000 0.0153 -0.0165 0.0000 0.0000 0.0040 0.0310 Symmetrie: mz KS: X:N(5) Y:N(8) AX1:N0.154331 AX2:N0.108248 Kappa=1.013234;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#5n[#5c]@6c 4.0442 0.0000 0.0529 -0.0126 0.0000 -0.1384 0.0000 0.0000 0.0441 0.0616 0.0000 0.0093 -0.0083 0.0000 0.0000 0.2646 -0.0603 0.0162 0.0000 0.0000 0.0141 -0.0110 0.0000 0.0000 0.0249 0.0315 Symmetrie: mz KS: X:N(11) Y:N(3) AX1:N0.143253 AX2:N0.094630 Kappa=1.020718;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoindole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c1h]#65c[#65c#6c]1h 4.0136 0.0000 -0.0333 0.0447 0.0000 -0.0965 0.0000 0.0000 -0.0682 0.0003 0.0000 -0.0120 0.0196 0.0000 0.0000 0.2253 -0.0515 0.0222 0.0000 0.0000 -0.0009 -0.0234 0.0000 0.0000 0.0216 -0.0137 Symmetrie: mz KS: X:N(5) Y:C(1) AX2:C0.149541 AX1:N0.098472 Kappa=1.017016;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)1-H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)1-H-pyrrole !Degree of planarity (1 is planar): 0.997500. 5-C#5n[#5c1s]#5c[#5c1h]1h 3.9628 0.0000 0.0641 -0.0202 0.0000 -0.1116 0.0000 0.0000 0.0716 0.0517 0.0000 0.0351 -0.0154 0.0000 0.0000 0.2122 -0.0906 0.0224 0.0000 0.0000 0.0209 -0.0143 0.0000 0.0000 0.0038 0.0398 Symmetrie: mz KS: X:C(11) Y:N(9) AX1:C0.175089 AX2:N0.074963 Kappa=1.018498;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.995209. 5-C#5n[#5c@6c]#5c[#5c1h]1c 4.0615 0.0000 0.0617 -0.0209 0.0000 -0.1100 0.0000 0.0000 0.0645 0.0472 0.0000 0.0336 -0.0067 0.0000 0.0000 0.2152 -0.0905 0.0176 0.0000 0.0000 0.0205 -0.0096 0.0000 0.0000 0.0175 0.0340 Symmetrie: mz KS: X:C(3) Y:N(6) AX1:C0.164512 AX2:N0.076111 Kappa=1.015692;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.995687. 5-C#5n[#5c@6c]#5c[#5c1h]1h 3.9682 0.0000 -0.0343 0.0537 0.0000 -0.1074 0.0000 0.0000 -0.0816 -0.0081 0.0000 -0.0218 0.0275 0.0000 0.0000 0.2208 -0.0552 0.0222 0.0000 0.0000 -0.0053 -0.0222 0.0000 0.0000 0.0292 -0.0168 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.168972 AX1:N0.083544 Kappa=1.019710;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-amine !Degree of planarity (1 is planar): 0.997340. 5-C#5n[#5c@6c]#5c[#5c1h]1n 4.0561 0.0000 0.0808 0.0019 0.0000 -0.1185 0.0000 0.0000 0.0640 0.0214 0.0000 0.0452 0.0042 0.0000 0.0000 0.2457 -0.1035 0.0142 0.0000 0.0000 0.0201 -0.0063 0.0000 0.0000 -0.0021 0.0338 Symmetrie: mz KS: X:C(3) Y:N(6) AX1:C0.165554 AX2:N0.081643 Kappa=1.016562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-ol !Degree of planarity (1 is planar): 0.998116. 5-C#5n[#5c@6c]#5c[#5c1h]1o 4.0137 0.0000 -0.0868 0.0631 0.0000 -0.1063 0.0000 0.0000 -0.0172 -0.0572 0.0000 -0.0490 0.0327 0.0000 0.0000 0.2758 0.0643 0.0174 0.0000 0.0000 -0.0158 -0.0180 0.0000 0.0000 0.0106 -0.0396 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.169195 AX1:O0.040034 Kappa=1.018842;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-amino-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-amino-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 0.992241. 5-C#5n[#5c@6c]#5c[#5n1.5n]1.5c[3n] 4.0803 0.0000 0.0571 0.0221 0.0000 -0.0353 0.0000 0.0000 0.0435 -0.0489 0.0000 0.0191 0.0189 0.0000 0.0000 0.2134 0.0938 0.0177 0.0000 0.0000 0.0114 -0.0002 0.0000 0.0000 0.0192 -0.0222 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.148765 AX2:C0.140684 Kappa=1.021655;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 0.999461. 5-C#5n[#5c@6c]#5c[#5n1h]1.5c[3n] 4.0520 0.0000 0.0655 -0.0193 0.0000 -0.0821 0.0000 0.0000 0.0624 0.0361 0.0000 0.0317 -0.0145 0.0000 0.0000 0.2230 -0.1069 0.0197 0.0000 0.0000 0.0142 -0.0108 0.0000 0.0000 -0.0055 0.0318 Symmetrie: mz KS: X:C(4) Y:N(8) AX1:C0.164207 AX2:N0.069016 Kappa=1.022503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-1-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-1-phenyl-1H-imidazole !Degree of planarity (1 is planar): 0.998847. 5-C#5n[#5c@6c]#5c[#5n1h]1c 4.0628 0.0000 0.0616 -0.0272 0.0000 -0.1083 0.0000 0.0000 0.0718 0.0467 0.0000 0.0383 -0.0092 0.0000 0.0000 0.2098 -0.1074 0.0202 0.0000 0.0000 0.0195 -0.0123 0.0000 0.0000 0.0131 0.0402 Symmetrie: mz KS: X:C(4) Y:N(7) AX1:C0.173821 AX2:N0.071219 Kappa=1.017879;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-imidazole !Degree of planarity (1 is planar): 0.998161. 5-C#5n[#5c@6c]#5c[#5n1h]1h 4.0003 0.0000 -0.0377 0.0563 0.0000 -0.1042 0.0000 0.0000 -0.0861 -0.0005 0.0000 -0.0223 0.0313 0.0000 0.0000 0.2243 -0.0654 0.0246 0.0000 0.0000 -0.0043 -0.0217 0.0000 0.0000 0.0317 -0.0186 Symmetrie: mz KS: X:N(6) Y:C(4) AX2:C0.177138 AX1:N0.077862 Kappa=1.019333;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.988688. 5-C#5n[#5c@6c]#5c[#5n1n]1h 3.9842 0.0000 0.0569 -0.0220 0.0000 -0.0562 0.0000 0.0000 0.0597 0.0483 0.0000 0.0293 -0.0149 0.0000 0.0000 0.1922 -0.1043 0.0292 0.0000 0.0000 0.0118 -0.0115 0.0000 0.0000 0.0071 0.0237 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.167548 AX2:N0.069381 Kappa=1.018365;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylphenyl-3-methyl-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylphenyl-3-methyl-imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c@6c]#5n[#5c1c] 4.1110 0.0000 -0.0982 -0.1303 0.0000 -0.1889 0.0000 0.0000 -0.0181 0.0974 0.0000 -0.0460 -0.0577 0.0000 0.0000 0.1221 -0.0593 0.0299 0.0000 0.0000 0.0018 -0.0049 0.0000 0.0000 0.0556 0.0242 Symmetrie: mz KS: X:N(11) Y:N(9) AX1:N0.102407 AX2:N0.096406 Kappa=1.003986;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-diphenyl-imidazole-ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-diphenyl-imidazole-ylide !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c@6c]#5n[#5c@6c] 4.0928 0.0000 -0.1073 -0.1375 0.0000 -0.1961 0.0000 0.0000 -0.0246 0.0981 0.0000 -0.0462 -0.0563 0.0000 0.0000 0.1182 -0.0658 0.0284 0.0000 0.0000 -0.0005 -0.0007 0.0000 0.0000 0.0534 0.0165 Symmetrie: mz KS: X:N(1) Y:N(9) AX1:N0.097742 AX2:N0.097711 Kappa=1.006137;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-imidazole !Degree of planarity (1 is planar): 0.998418. 5-C#5n[#5c@6c]#5n[#5c]1c 4.0457 0.0000 0.0583 -0.0129 0.0000 -0.1349 0.0000 0.0000 0.0542 0.0624 0.0000 0.0166 -0.0022 0.0000 0.0000 0.2559 -0.0519 0.0183 0.0000 0.0000 0.0185 -0.0118 0.0000 0.0000 0.0200 0.0339 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.150605 AX2:N0.084367 Kappa=1.018994;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.996406. 5-C#5n[#5c@6c]#5n[#5c]1h 3.9267 0.0000 0.0551 -0.0021 0.0000 -0.1319 0.0000 0.0000 0.0516 0.0472 0.0000 0.0119 -0.0054 0.0000 0.0000 0.2556 -0.0490 0.0227 0.0000 0.0000 0.0178 -0.0190 0.0000 0.0000 -0.0055 0.0184 Symmetrie: mz KS: X:N(12) Y:N(4) AX1:N0.151617 AX2:N0.101438 Kappa=1.024669;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-2-methylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-2-methylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5c1c]1h 3.9773 0.0000 0.0553 0.0261 0.0000 -0.1949 0.0000 0.0000 0.0338 0.0132 0.0000 0.0328 0.0087 0.0000 0.0000 0.2518 -0.0265 0.0175 0.0000 0.0000 0.0139 -0.0131 0.0000 0.0000 0.0045 -0.0041 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.173030 AX2:C0.066752 Kappa=1.019466;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-(1-(2H-pyrrol-2-ylidene)ethyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-(1-(2H-pyrrol-2-ylidene)ethyl)-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5c1h]1.5c[@5c1c] 4.0616 0.0000 0.0032 -0.0092 0.0000 -0.1352 0.0000 0.0000 0.0470 0.0112 0.0000 0.0352 -0.0157 0.0000 0.0000 0.2477 -0.0086 0.0155 0.0000 0.0000 -0.0023 -0.0029 0.0000 0.0000 -0.0178 0.0206 Symmetrie: mz KS: X:C(2) Y:N(12) AX1:C0.159020 AX2:N0.060137 Kappa=1.016388;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5c1h]1.5c[@5c1h] 4.0247 0.0000 0.0067 -0.0117 0.0000 -0.1433 0.0000 0.0000 0.0494 0.0136 0.0000 0.0367 -0.0140 0.0000 0.0000 0.2470 -0.0018 0.0150 0.0000 0.0000 -0.0003 -0.0019 0.0000 0.0000 -0.0177 0.0210 Symmetrie: mz KS: X:C(6) Y:N(2) AX1:C0.170829 AX2:N0.061891 Kappa=1.020485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole !Degree of planarity (1 is planar): 0.998282. 5-C#5n[#5c]#5c[#5c1h]1.5c[@6c@5c] 4.0440 0.0000 -0.0100 -0.0016 0.0000 -0.1357 0.0000 0.0000 -0.0364 -0.0328 0.0000 -0.0307 0.0191 0.0000 0.0000 0.2431 0.0422 0.0148 0.0000 0.0000 -0.0010 0.0018 0.0000 0.0000 0.0295 0.0081 Symmetrie: mz KS: X:N(13) Y:C(2) AX2:C0.156751 AX1:N0.061435 Kappa=1.018387;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethylpyrrole_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethylpyrrole_anion !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5c1h]1c 4.1421 0.0000 0.0145 0.0521 0.0000 -0.1112 0.0000 0.0000 -0.0097 -0.0117 0.0000 -0.0077 0.0236 0.0000 0.0000 0.2507 -0.0322 0.0130 0.0000 0.0000 0.0054 -0.0242 0.0000 0.0000 0.0272 0.0072 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.141986 AX1:N0.103080 Kappa=1.009635;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5c1h]1h 3.9547 0.0000 0.0721 0.0166 0.0000 -0.2247 0.0000 0.0000 0.0471 0.0270 0.0000 0.0416 0.0069 0.0000 0.0000 0.2512 -0.0248 0.0184 0.0000 0.0000 0.0160 -0.0100 0.0000 0.0000 0.0008 -0.0034 Symmetrie: mz KS: X:N(3) Y:C(5) AX1:N0.185913 AX2:C0.038503 Kappa=1.021467;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-imidazole-4.5-dicarbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-imidazole-4.5-dicarbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1.5c]1.5c[3n] 4.0229 0.0000 0.0221 0.0472 0.0000 -0.1315 0.0000 0.0000 -0.0081 0.0219 0.0000 -0.0110 0.0201 0.0000 0.0000 0.2538 -0.0379 0.0145 0.0000 0.0000 -0.0019 -0.0098 0.0000 0.0000 0.0185 0.0138 Symmetrie: mz KS: X:N(9) Y:C(4) AX2:C0.153205 AX1:N0.094554 Kappa=1.024989;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1.5c]1h 3.9710 0.0000 0.0172 0.0367 0.0000 -0.1590 0.0000 0.0000 -0.0096 0.0253 0.0000 -0.0074 0.0207 0.0000 0.0000 0.2468 -0.0356 0.0226 0.0000 0.0000 0.0076 -0.0191 0.0000 0.0000 0.0167 0.0103 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.160369 AX1:N0.108630 Kappa=1.019794;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-nitro-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-nitro-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1.5c]1n 3.9258 0.0000 0.0556 0.1014 0.0000 -0.0968 0.0000 0.0000 0.0269 -0.0447 0.0000 -0.0118 0.0223 0.0000 0.0000 0.2383 -0.0270 0.0242 0.0000 0.0000 0.0088 -0.0220 0.0000 0.0000 0.0274 0.0256 Symmetrie: mz KS: X:N(9) Y:C(4) AX2:C0.156813 AX1:N0.115517 Kappa=1.024185;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1c]1h 4.0240 0.0000 0.0031 0.0464 0.0000 -0.1298 0.0000 0.0000 -0.0240 0.0127 0.0000 -0.0141 0.0279 0.0000 0.0000 0.2468 -0.0361 0.0256 0.0000 0.0000 0.0047 -0.0205 0.0000 0.0000 0.0198 0.0044 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.169772 AX1:N0.086944 Kappa=1.017225;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:51 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.995373. 5-C#5n[#5c]#5c[#5n1c]1n 4.0774 0.0000 0.0161 0.0680 0.0000 -0.1361 0.0000 0.0000 -0.0173 -0.0082 0.0000 -0.0064 0.0427 0.0000 0.0000 0.2724 -0.0330 0.0154 0.0000 0.0000 -0.0016 -0.0100 0.0000 0.0000 0.0220 0.0003 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.164880 AX1:N0.091664 Kappa=1.015576;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:51 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-4-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-4-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1h]1.5c[3n] 4.0692 0.0000 0.0178 0.0630 0.0000 -0.1196 0.0000 0.0000 -0.0179 0.0070 0.0000 -0.0168 0.0240 0.0000 0.0000 0.2584 -0.0431 0.0118 0.0000 0.0000 -0.0034 -0.0104 0.0000 0.0000 0.0317 0.0181 Symmetrie: mz KS: X:N(13) Y:C(4) AX2:C0.164915 AX1:N0.090060 Kappa=1.021133;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1h]1c 4.0847 0.0000 0.0409 0.0176 0.0000 -0.1416 0.0000 0.0000 0.0143 0.0326 0.0000 0.0328 -0.0007 0.0000 0.0000 0.2344 -0.0914 0.0141 0.0000 0.0000 0.0145 -0.0088 0.0000 0.0000 0.0219 0.0332 Symmetrie: mz KS: X:C(7) Y:N(3) AX1:C0.169681 AX2:N0.084544 Kappa=1.014721;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5n1h]1h 4.0290 0.0000 -0.0432 0.0202 0.0000 -0.1386 0.0000 0.0000 0.0243 -0.0189 0.0000 -0.0164 0.0255 0.0000 0.0000 0.2501 0.0197 0.0223 0.0000 0.0000 -0.0191 -0.0059 0.0000 0.0000 -0.0231 -0.0153 Symmetrie: mz KS: X:H(4) Y:C(1) AX2:C0.171952 AX1:H0.039306 Kappa=1.015169;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.995296. 5-C#5n[#5c]#5c[#5n1h]1n 4.0652 0.0000 0.0568 0.0354 0.0000 -0.1472 0.0000 0.0000 0.0205 0.0031 0.0000 0.0414 0.0056 0.0000 0.0000 0.2556 -0.1031 0.0118 0.0000 0.0000 0.0112 -0.0049 0.0000 0.0000 -0.0097 0.0167 Symmetrie: mz KS: X:C(6) Y:N(3) AX1:C0.168678 AX2:N0.092154 Kappa=1.015725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5o1h]1h 3.9950 0.0000 -0.0103 0.0473 0.0000 -0.1432 0.0000 0.0000 -0.0378 0.0130 0.0000 -0.0171 0.0350 0.0000 0.0000 0.2431 -0.0431 0.0249 0.0000 0.0000 0.0005 -0.0192 0.0000 0.0000 0.0156 -0.0041 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.189375 AX1:N0.074276 Kappa=1.018975;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylthiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5s1c]1c 4.0360 0.0000 0.0350 0.0057 0.0000 -0.1437 0.0000 0.0000 0.0148 0.0219 0.0000 0.0402 -0.0026 0.0000 0.0000 0.2451 -0.0538 0.0218 0.0000 0.0000 0.0178 -0.0036 0.0000 0.0000 -0.0062 0.0290 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.169684 AX2:N0.083463 Kappa=1.014099;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylthiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylthiazol-2-amine !Degree of planarity (1 is planar): 0.999888. 5-C#5n[#5c]#5c[#5s1c]1h 3.9497 0.0000 0.0488 0.0159 0.0000 -0.1409 0.0000 0.0000 0.0182 0.0099 0.0000 0.0405 -0.0103 0.0000 0.0000 0.2457 -0.0295 0.0258 0.0000 0.0000 0.0139 -0.0148 0.0000 0.0000 -0.0088 0.0167 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.183828 AX2:N0.086287 Kappa=1.014689;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5s1h]1c 4.0151 0.0000 -0.0062 -0.0365 0.0000 -0.1536 0.0000 0.0000 -0.0286 -0.0031 0.0000 -0.0168 -0.0327 0.0000 0.0000 0.2539 0.0190 0.0181 0.0000 0.0000 -0.0104 0.0133 0.0000 0.0000 0.0357 -0.0098 Symmetrie: mz KS: X:N(7) Y:C(1) AX1:N0.086405 AX2:C0.044090 Kappa=1.014758;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5c]#5c[#5s1h]1h 3.9435 0.0000 -0.0021 0.0414 0.0000 -0.1493 0.0000 0.0000 -0.0250 0.0027 0.0000 -0.0174 0.0302 0.0000 0.0000 0.2495 -0.0148 0.0245 0.0000 0.0000 -0.0004 -0.0176 0.0000 0.0000 0.0223 0.0041 Symmetrie: mz KS: X:N(5) Y:C(2) AX2:C0.177219 AX1:N0.092933 Kappa=1.015560;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-amino-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-amino-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 0.997474. 5-C#5n[#5c]1.5n[1h1h]#5c[#5n1.5c] 4.0134 0.0000 0.0197 -0.0489 0.0000 -0.1720 0.0000 0.0000 -0.0084 -0.0106 0.0000 -0.0055 -0.0274 0.0000 0.0000 0.2801 0.0345 0.0120 0.0000 0.0000 -0.0032 0.0064 0.0000 0.0000 0.0101 0.0027 Symmetrie: mz KS: X:N(6) Y:N(5) AX1:N0.102207 AX2:N0.096943 Kappa=1.021655;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trispyrazolylborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trispyrazolylborate_anion !Degree of planarity (1 is planar): 0.999883. 5-C#5n[#5n1b]#5c[#5c1h]1h 3.9450 0.0000 -0.0130 0.0396 0.0000 -0.1363 0.0000 0.0000 -0.0505 -0.0050 0.0000 -0.0091 0.0254 0.0000 0.0000 0.2253 -0.0531 0.0211 0.0000 0.0000 -0.0016 -0.0233 0.0000 0.0000 0.0226 -0.0054 Symmetrie: mz KS: X:N(4) Y:C(6) AX2:C0.156863 AX1:N0.111869 Kappa=1.019527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-dimethyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-dimethyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999991. 5-C#5n[#5n1c]#5c[#5c1c]1o 4.0123 0.0000 0.0013 -0.0981 0.0000 -0.1156 0.0000 0.0000 -0.0237 0.0483 0.0000 0.0027 -0.0554 0.0000 0.0000 0.2777 0.0524 0.0200 0.0000 0.0000 -0.0071 0.0188 0.0000 0.0000 0.0241 0.0292 Symmetrie: mz KS: X:N(7) Y:O(1) AX1:N0.114277 AX2:O0.042333 Kappa=1.019286;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5c[#5c1h]1c 4.0467 0.0000 -0.0235 0.0441 0.0000 -0.1300 0.0000 0.0000 -0.0671 -0.0008 0.0000 -0.0090 0.0301 0.0000 0.0000 0.2238 -0.0665 0.0195 0.0000 0.0000 -0.0120 -0.0181 0.0000 0.0000 0.0368 -0.0009 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.157680 AX1:N0.104232 Kappa=1.016554;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylpyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylpyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5c[#5c1h]1h 4.0630 0.0000 -0.0311 0.0232 0.0000 -0.1374 0.0000 0.0000 -0.0740 0.0029 0.0000 -0.0056 0.0367 0.0000 0.0000 0.2388 -0.0677 0.0322 0.0000 0.0000 -0.0007 -0.0327 0.0000 0.0000 0.0183 -0.0335 Symmetrie: mz KS: X:N(4) Y:N(5) AX1:N0.109647 Kappa=1.018491;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5c[#5c1h]1o 4.0108 0.0000 0.0037 -0.0973 0.0000 -0.1262 0.0000 0.0000 -0.0267 0.0452 0.0000 0.0019 -0.0538 0.0000 0.0000 0.2799 0.0561 0.0188 0.0000 0.0000 -0.0067 0.0198 0.0000 0.0000 0.0292 0.0285 Symmetrie: mz KS: X:N(6) Y:O(1) AX1:N0.114604 AX2:O0.044399 Kappa=1.018358;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.997260. 5-C#5n[#5n1c]#5c[#5c@6c]1c 4.0423 0.0000 -0.0239 0.0405 0.0000 -0.1251 0.0000 0.0000 -0.0638 0.0012 0.0000 -0.0089 0.0287 0.0000 0.0000 0.2227 -0.0605 0.0203 0.0000 0.0000 -0.0105 -0.0165 0.0000 0.0000 0.0335 0.0016 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.148077 AX1:N0.104498 Kappa=1.017626;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999029. 5-C#5n[#5n1c]#5c[#5c@6c]1h 3.9511 0.0000 -0.0198 0.0451 0.0000 -0.1220 0.0000 0.0000 -0.0653 -0.0089 0.0000 -0.0114 0.0241 0.0000 0.0000 0.2167 -0.0599 0.0260 0.0000 0.0000 -0.0043 -0.0216 0.0000 0.0000 0.0212 -0.0135 Symmetrie: mz KS: X:N(2) Y:C(5) AX2:C0.153519 AX1:N0.111761 Kappa=1.020598;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-4-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-4-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.997734. 5-C#5n[#5n1c]#5c[#5c@6c]1o 4.0005 0.0000 0.0038 -0.0931 0.0000 -0.1285 0.0000 0.0000 -0.0231 0.0430 0.0000 0.0030 -0.0538 0.0000 0.0000 0.2817 0.0521 0.0207 0.0000 0.0000 -0.0062 0.0170 0.0000 0.0000 0.0255 0.0281 Symmetrie: mz KS: X:N(12) Y:O(1) AX1:N0.130950 AX2:O0.050466 Kappa=1.021983;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5n[#5c]1h 4.0494 0.0000 0.0304 -0.0226 0.0000 -0.1559 0.0000 0.0000 0.0497 0.0586 0.0000 0.0179 0.0110 0.0000 0.0000 0.2660 -0.0573 0.0335 0.0000 0.0000 0.0189 -0.0277 0.0000 0.0000 -0.0102 0.0162 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.144655 Kappa=1.022670;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5n[#5n]1c 4.0095 0.0000 0.0531 -0.0154 0.0000 -0.1562 0.0000 0.0000 0.0529 0.0553 0.0000 0.0197 0.0013 0.0000 0.0000 0.2471 -0.0593 0.0231 0.0000 0.0000 0.0176 -0.0090 0.0000 0.0000 0.0245 0.0321 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.146179 AX2:N0.116522 Kappa=1.021468;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-tetrazole !Degree of planarity (1 is planar): 0.999939. 5-C#5n[#5n1c]#5n[#5n]1h 3.9099 0.0000 0.0646 -0.0073 0.0000 -0.1472 0.0000 0.0000 0.0605 0.0496 0.0000 0.0185 -0.0005 0.0000 0.0000 0.2421 -0.0518 0.0288 0.0000 0.0000 0.0146 -0.0171 0.0000 0.0000 0.0105 0.0177 Symmetrie: mz KS: X:N(4) Y:N(5) AX1:N0.151221 Kappa=1.024942;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-5-(methylthio)-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-5-(methylthio)-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5n[#5n]1s[1c] 4.0853 0.0000 0.0569 -0.0161 0.0000 -0.1481 0.0000 0.0000 0.0533 0.0276 0.0000 0.0108 -0.0078 0.0000 0.0000 0.2538 -0.0521 0.0228 0.0000 0.0000 0.0136 0.0008 0.0000 0.0000 0.0267 0.0194 Symmetrie: mz KS: X:N(5) Y:N(2) AX1:N0.143751 AX2:N0.116055 Kappa=1.014491;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#5n[#5n]1s[1h] 4.0663 0.0000 0.0619 -0.0103 0.0000 -0.1437 0.0000 0.0000 0.0562 0.0212 0.0000 0.0143 -0.0065 0.0000 0.0000 0.2555 -0.0496 0.0216 0.0000 0.0000 0.0101 0.0010 0.0000 0.0000 0.0195 0.0252 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.145324 AX2:N0.118525 Kappa=1.014085;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#65c[#65c#6c]1c 4.0330 0.0000 -0.0245 0.0336 0.0000 -0.1176 0.0000 0.0000 -0.0601 0.0013 0.0000 -0.0019 0.0212 0.0000 0.0000 0.2257 -0.0655 0.0215 0.0000 0.0000 -0.0085 -0.0158 0.0000 0.0000 0.0323 -0.0031 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.141737 AX1:N0.110314 Kappa=1.019722;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1c]#65c[#65c#6c]1h 3.9364 0.0000 -0.0216 0.0382 0.0000 -0.1139 0.0000 0.0000 -0.0622 -0.0034 0.0000 -0.0041 0.0190 0.0000 0.0000 0.2231 -0.0559 0.0260 0.0000 0.0000 -0.0005 -0.0205 0.0000 0.0000 0.0201 -0.0142 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.145541 AX1:N0.114753 Kappa=1.024135;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-5-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-5-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.998503. 5-C#5n[#5n1h]#5c[#5c1c]@6c 4.0505 0.0000 -0.0266 0.0396 0.0000 -0.1249 0.0000 0.0000 -0.0644 0.0061 0.0000 -0.0134 0.0254 0.0000 0.0000 0.2328 -0.0655 0.0182 0.0000 0.0000 -0.0071 -0.0153 0.0000 0.0000 0.0363 0.0032 Symmetrie: mz KS: X:N(10) Y:C(2) AX2:C0.148677 AX1:N0.100104 Kappa=1.018985;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5c[#5c1h]1c 4.0674 0.0000 -0.0211 0.0490 0.0000 -0.1406 0.0000 0.0000 -0.0660 0.0004 0.0000 -0.0110 0.0309 0.0000 0.0000 0.2303 -0.0712 0.0161 0.0000 0.0000 -0.0108 -0.0214 0.0000 0.0000 0.0433 0.0037 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.161310 AX1:N0.108039 Kappa=1.015403;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5c[#5c1h]1h 3.9860 0.0000 -0.0152 0.0504 0.0000 -0.1336 0.0000 0.0000 -0.0631 -0.0025 0.0000 -0.0126 0.0277 0.0000 0.0000 0.2307 -0.0657 0.0209 0.0000 0.0000 -0.0035 -0.0230 0.0000 0.0000 0.0380 -0.0122 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.162692 AX1:N0.110087 Kappa=1.019075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrazol-4-yl)-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrazol-4-yl)-1H-pyrazole !Degree of planarity (1 is planar): 0.999712. 5-C#5n[#5n1h]#5c[#5c@5c]1h 3.9830 0.0000 -0.0175 0.0499 0.0000 -0.1234 0.0000 0.0000 -0.0590 -0.0028 0.0000 -0.0131 0.0233 0.0000 0.0000 0.2273 -0.0598 0.0244 0.0000 0.0000 -0.0042 -0.0202 0.0000 0.0000 0.0313 -0.0035 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.156424 AX1:N0.110069 Kappa=1.018294;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.998948. 5-C#5n[#5n1h]#5c[#5c@6c]1c 4.0537 0.0000 -0.0226 0.0424 0.0000 -0.1327 0.0000 0.0000 -0.0631 0.0028 0.0000 -0.0104 0.0294 0.0000 0.0000 0.2269 -0.0635 0.0177 0.0000 0.0000 -0.0074 -0.0162 0.0000 0.0000 0.0380 0.0044 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.149571 AX1:N0.107715 Kappa=1.016886;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1H-pyrazole-4-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1H-pyrazole-4-yl)pyrimidine !Degree of planarity (1 is planar): 0.999059. 5-C#5n[#5n1h]#5c[#5c@6c]1h 3.9699 0.0000 -0.0164 0.0509 0.0000 -0.1281 0.0000 0.0000 -0.0585 -0.0027 0.0000 -0.0137 0.0248 0.0000 0.0000 0.2269 -0.0607 0.0216 0.0000 0.0000 -0.0047 -0.0215 0.0000 0.0000 0.0333 -0.0015 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.155190 AX1:N0.112744 Kappa=1.018742;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.999303. 5-C#5n[#5n1h]#5c[#5c@6c]1n 4.0541 0.0000 -0.0088 0.0638 0.0000 -0.1427 0.0000 0.0000 -0.0497 -0.0166 0.0000 -0.0042 0.0396 0.0000 0.0000 0.2634 -0.0639 0.0137 0.0000 0.0000 -0.0098 -0.0131 0.0000 0.0000 0.0285 -0.0116 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.148716 AX1:N0.110551 Kappa=1.017169;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.998098. 5-C#5n[#5n1h]#5c[#5c@6c]1o 4.0174 0.0000 0.0015 -0.0932 0.0000 -0.1322 0.0000 0.0000 -0.0275 0.0395 0.0000 0.0019 -0.0539 0.0000 0.0000 0.2841 0.0583 0.0177 0.0000 0.0000 -0.0046 0.0195 0.0000 0.0000 0.0322 0.0241 Symmetrie: mz KS: X:N(12) Y:O(1) AX1:N0.117749 AX2:O0.050806 Kappa=1.019187;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-diphenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-diphenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.998440. 5-C#5n[#5n1h]#5c[#5c@6c]@6c 4.0408 0.0000 -0.0221 0.0341 0.0000 -0.1272 0.0000 0.0000 -0.0640 0.0018 0.0000 -0.0138 0.0251 0.0000 0.0000 0.2302 -0.0622 0.0167 0.0000 0.0000 -0.0084 -0.0126 0.0000 0.0000 0.0383 -0.0038 Symmetrie: mz KS: X:N(15) Y:C(1) AX2:C0.145785 AX1:N0.102795 Kappa=1.019565;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.3-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.3-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5c[#5n1h]1h 3.9643 0.0000 -0.0278 0.0473 0.0000 -0.1342 0.0000 0.0000 -0.0693 0.0051 0.0000 -0.0105 0.0332 0.0000 0.0000 0.2219 -0.0774 0.0252 0.0000 0.0000 -0.0029 -0.0225 0.0000 0.0000 0.0290 -0.0170 Symmetrie: mz KS: X:N(1) Y:N(4) AX1:N0.112284 Kappa=1.022217;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5c]1h 3.9740 0.0000 0.0482 0.0024 0.0000 -0.1541 0.0000 0.0000 0.0457 0.0448 0.0000 0.0144 0.0018 0.0000 0.0000 0.2600 -0.0677 0.0231 0.0000 0.0000 0.0153 -0.0185 0.0000 0.0000 0.0048 0.0290 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.147148 AX2:N0.117749 Kappa=1.021377;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5n]1c 4.0362 0.0000 0.0522 -0.0086 0.0000 -0.1633 0.0000 0.0000 0.0487 0.0541 0.0000 0.0182 0.0016 0.0000 0.0000 0.2566 -0.0701 0.0190 0.0000 0.0000 0.0204 -0.0137 0.0000 0.0000 0.0384 0.0430 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.148703 AX2:N0.116935 Kappa=1.021362;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5n]1h 3.9841 0.0000 0.0588 0.0027 0.0000 -0.1585 0.0000 0.0000 0.0496 0.0463 0.0000 0.0194 0.0007 0.0000 0.0000 0.2621 -0.0654 0.0262 0.0000 0.0000 0.0146 -0.0214 0.0000 0.0000 0.0208 0.0397 Symmetrie: mz KS: X:N(3) Y:N(5) AX1:N0.153451 AX2:N0.121490 Kappa=1.022153;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylthio-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylthio-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5n]1s[1c] 4.0434 0.0000 0.0575 -0.0204 0.0000 -0.1610 0.0000 0.0000 0.0517 0.0347 0.0000 0.0123 -0.0114 0.0000 0.0000 0.2632 -0.0587 0.0213 0.0000 0.0000 0.0124 0.0021 0.0000 0.0000 0.0283 0.0283 Symmetrie: mz KS: X:N(4) Y:N(7) AX1:N0.145739 AX2:N0.115785 Kappa=1.015385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5n]1s[1h] 4.1049 0.0000 0.0586 -0.0009 0.0000 -0.1544 0.0000 0.0000 0.0468 0.0185 0.0000 0.0128 -0.0065 0.0000 0.0000 0.2674 -0.0670 0.0194 0.0000 0.0000 0.0088 -0.0041 0.0000 0.0000 0.0314 0.0425 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.147449 AX2:N0.118110 Kappa=1.013294;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#5n[#5n]@6c 4.0071 0.0000 0.0499 -0.0210 0.0000 -0.1638 0.0000 0.0000 0.0461 0.0622 0.0000 0.0143 -0.0047 0.0000 0.0000 0.2584 -0.0646 0.0194 0.0000 0.0000 0.0129 -0.0083 0.0000 0.0000 0.0307 0.0300 Symmetrie: mz KS: X:N(8) Y:N(11) AX1:N0.142653 AX2:N0.114787 Kappa=1.023888;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#65c[#65c#6c]1c 4.0494 0.0000 -0.0222 0.0342 0.0000 -0.1270 0.0000 0.0000 -0.0582 0.0039 0.0000 -0.0030 0.0206 0.0000 0.0000 0.2289 -0.0699 0.0178 0.0000 0.0000 -0.0004 -0.0135 0.0000 0.0000 0.0326 0.0007 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.142018 AX1:N0.113833 Kappa=1.018696;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n1h]#65c[#65c#6c]1h 3.9661 0.0000 -0.0189 0.0392 0.0000 -0.1204 0.0000 0.0000 -0.0598 0.0013 0.0000 -0.0044 0.0213 0.0000 0.0000 0.2286 -0.0608 0.0240 0.0000 0.0000 0.0006 -0.0223 0.0000 0.0000 0.0251 -0.0128 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.146986 AX1:N0.115410 Kappa=1.023415;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.996670. 5-C#5n[#5n@6c]#5c[#5c1h]1c 4.0315 0.0000 -0.0328 0.0455 0.0000 -0.1314 0.0000 0.0000 -0.0745 0.0051 0.0000 -0.0102 0.0306 0.0000 0.0000 0.2178 -0.0771 0.0190 0.0000 0.0000 -0.0127 -0.0170 0.0000 0.0000 0.0337 -0.0017 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.161108 AX1:N0.092854 Kappa=1.017125;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999287. 5-C#5n[#5n@6c]#5c[#5c1h]1h 3.9510 0.0000 0.0589 -0.0072 0.0000 -0.1321 0.0000 0.0000 0.0598 0.0361 0.0000 0.0319 -0.0050 0.0000 0.0000 0.2184 -0.0941 0.0242 0.0000 0.0000 0.0174 -0.0170 0.0000 0.0000 -0.0012 0.0325 Symmetrie: mz KS: X:C(3) Y:N(6) AX1:C0.168980 AX2:N0.101775 Kappa=1.022931;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.998824. 5-C#5n[#5n@6c]#5c[#5c1h]1n 4.0262 0.0000 -0.0174 0.0679 0.0000 -0.1409 0.0000 0.0000 -0.0603 -0.0165 0.0000 -0.0055 0.0404 0.0000 0.0000 0.2572 -0.0730 0.0133 0.0000 0.0000 -0.0135 -0.0109 0.0000 0.0000 0.0220 -0.0168 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.159344 AX1:N0.096341 Kappa=1.018939;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999031. 5-C#5n[#5n@6c]#5c[#5c1h]1o 3.9874 0.0000 -0.0801 -0.0548 0.0000 -0.1232 0.0000 0.0000 -0.0206 0.0510 0.0000 -0.0473 -0.0276 0.0000 0.0000 0.2742 -0.0615 0.0176 0.0000 0.0000 -0.0118 0.0187 0.0000 0.0000 0.0180 0.0370 Symmetrie: mz KS: X:O(1) Y:N(6) AX2:N0.102374 AX1:O0.047462 Kappa=1.019935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-diphenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-diphenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.999714. 5-C#5n[#5n@6c]#5c[#5c@6c]1n 4.0327 0.0000 -0.0181 0.0621 0.0000 -0.1380 0.0000 0.0000 -0.0563 -0.0140 0.0000 -0.0049 0.0386 0.0000 0.0000 0.2581 -0.0678 0.0154 0.0000 0.0000 -0.0122 -0.0096 0.0000 0.0000 0.0175 -0.0167 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.149458 AX1:N0.097639 Kappa=1.018561;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 0.998858. 5-C#5n[#5n@6c]#5n[#5n]1c 3.9994 0.0000 0.0565 -0.0214 0.0000 -0.1581 0.0000 0.0000 0.0537 0.0621 0.0000 0.0199 0.0000 0.0000 0.0000 0.2471 -0.0528 0.0225 0.0000 0.0000 0.0160 -0.0082 0.0000 0.0000 0.0237 0.0304 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.147819 AX2:N0.108748 Kappa=1.022218;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 0.999028. 5-C#5n[#5n@6c]#5n[#5n]1h 3.8959 0.0000 0.0659 -0.0086 0.0000 -0.1485 0.0000 0.0000 0.0616 0.0498 0.0000 0.0195 -0.0049 0.0000 0.0000 0.2424 -0.0486 0.0270 0.0000 0.0000 0.0127 -0.0137 0.0000 0.0000 0.0066 0.0233 Symmetrie: mz KS: X:N(9) Y:N(1) AX1:N0.153977 AX2:N0.115840 Kappa=1.025772;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazol-5-ol !Degree of planarity (1 is planar): 0.999540. 5-C#5n[#5n@6c]#5n[#5n]1o 3.9654 0.0000 0.0857 0.0359 0.0000 -0.1575 0.0000 0.0000 0.0757 0.0256 0.0000 0.0331 0.0195 0.0000 0.0000 0.2998 -0.0609 0.0224 0.0000 0.0000 0.0143 -0.0101 0.0000 0.0000 0.0016 0.0074 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.155836 AX2:N0.110857 Kappa=1.025728;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazol-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazol-5-thiol !Degree of planarity (1 is planar): 0.999361. 5-C#5n[#5n@6c]#5n[#5n]1s[1h] 4.0676 0.0000 0.0628 -0.0086 0.0000 -0.1462 0.0000 0.0000 0.0603 0.0283 0.0000 0.0120 -0.0065 0.0000 0.0000 0.2579 -0.0456 0.0221 0.0000 0.0000 0.0119 0.0003 0.0000 0.0000 0.0245 0.0237 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.147376 AX2:N0.109873 Kappa=1.015562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[#5c1c]1c 4.1012 0.0000 0.0516 0.0144 0.0000 -0.1420 0.0000 0.0000 0.0375 0.0365 0.0000 0.0415 -0.0025 0.0000 0.0000 0.2223 -0.1106 0.0164 0.0000 0.0000 0.0200 0.0004 0.0000 0.0000 0.0235 0.0364 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.184077 AX2:N0.043428 Kappa=1.015829;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-dimethyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-dimethyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999973. 5-C#5n[#5n]#5c[#5c1c]1h 4.0125 0.0000 0.0294 0.0388 0.0000 -0.1491 0.0000 0.0000 -0.0013 0.0084 0.0000 0.0076 0.0117 0.0000 0.0000 0.2508 -0.0188 0.0198 0.0000 0.0000 0.0114 -0.0256 0.0000 0.0000 0.0229 -0.0035 Symmetrie: mz KS: X:N(6) Y:C(3) AX1:N0.137686 AX2:C0.128475 Kappa=1.018533;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-styryl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-styryl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[#5c1h]1.5c[2c1h] 4.0657 0.0000 0.0184 0.0236 0.0000 -0.1572 0.0000 0.0000 -0.0144 0.0218 0.0000 0.0046 0.0085 0.0000 0.0000 0.2572 -0.0289 0.0127 0.0000 0.0000 0.0053 -0.0129 0.0000 0.0000 0.0316 0.0057 Symmetrie: mz KS: X:N(15) Y:C(16) AX1:N0.125713 AX2:C0.118320 Kappa=1.019191;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[#5c1h]1c 4.0838 0.0000 0.0214 0.0354 0.0000 -0.1576 0.0000 0.0000 -0.0035 0.0142 0.0000 0.0111 0.0166 0.0000 0.0000 0.2411 -0.0908 0.0135 0.0000 0.0000 0.0020 -0.0192 0.0000 0.0000 0.0087 0.0337 Symmetrie: mz KS: X:C(3) Y:N(6) AX2:N0.136649 AX1:C0.122856 Kappa=1.017395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[#5c1h]1h 4.0243 0.0000 0.0279 0.0410 0.0000 -0.1516 0.0000 0.0000 -0.0114 0.0128 0.0000 0.0093 0.0175 0.0000 0.0000 0.2550 -0.0189 0.0202 0.0000 0.0000 0.0090 -0.0239 0.0000 0.0000 0.0304 0.0085 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.136076 AX2:C0.129347 Kappa=1.017470;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-diphenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-diphenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999987. 5-C#5n[#5n]#5c[#5c1h]@6c 4.0712 0.0000 0.0211 -0.0329 0.0000 -0.1607 0.0000 0.0000 -0.0054 -0.0246 0.0000 0.0088 -0.0086 0.0000 0.0000 0.2394 0.1024 0.0129 0.0000 0.0000 0.0054 0.0135 0.0000 0.0000 0.0212 -0.0343 Symmetrie: mz KS: X:C(17) Y:C(2) AX1:C0.120125 AX2:C0.072273 Kappa=1.018921;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrazol-4-yl)-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrazol-4-yl)-1H-pyrazole !Degree of planarity (1 is planar): 0.999704. 5-C#5n[#5n]#5c[#5c@5c]1h 4.0135 0.0000 0.0306 0.0392 0.0000 -0.1446 0.0000 0.0000 -0.0024 0.0114 0.0000 0.0089 0.0134 0.0000 0.0000 0.2511 -0.0180 0.0216 0.0000 0.0000 0.0088 -0.0223 0.0000 0.0000 0.0253 0.0018 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.138194 AX2:C0.121889 Kappa=1.018612;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999099. 5-C#5n[#5n]#5c[#5c@6c]1c 4.0885 0.0000 0.0266 0.0333 0.0000 -0.1540 0.0000 0.0000 -0.0055 0.0181 0.0000 0.0108 0.0158 0.0000 0.0000 0.2539 -0.0238 0.0147 0.0000 0.0000 0.0085 -0.0155 0.0000 0.0000 0.0343 0.0156 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.138030 AX2:C0.112509 Kappa=1.016950;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-4-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-4-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.998929. 5-C#5n[#5n]#5c[#5c@6c]1h 3.9898 0.0000 0.0296 0.0389 0.0000 -0.1476 0.0000 0.0000 -0.0046 0.0083 0.0000 0.0081 0.0157 0.0000 0.0000 0.2495 -0.0242 0.0195 0.0000 0.0000 0.0095 -0.0221 0.0000 0.0000 0.0243 -0.0082 Symmetrie: mz KS: X:N(3) Y:N(2) AX1:N0.136839 Kappa=1.021261;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diphenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diphenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.999350. 5-C#5n[#5n]#5c[#5c@6c]@6c 4.0622 0.0000 0.0287 0.0233 0.0000 -0.1526 0.0000 0.0000 -0.0053 0.0178 0.0000 0.0092 0.0117 0.0000 0.0000 0.2554 -0.0191 0.0140 0.0000 0.0000 0.0093 -0.0174 0.0000 0.0000 0.0323 -0.0021 Symmetrie: mz KS: X:N(17) Y:C(3) AX1:N0.136240 AX2:C0.107545 Kappa=1.020343;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.3-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.3-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[#5n1h]1h 4.0176 0.0000 0.0204 0.0469 0.0000 -0.1373 0.0000 0.0000 -0.0260 0.0186 0.0000 -0.0050 0.0231 0.0000 0.0000 0.2429 -0.0464 0.0223 0.0000 0.0000 0.0007 -0.0185 0.0000 0.0000 0.0274 0.0118 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.168699 AX1:N0.102004 Kappa=1.017365;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-3-methyl-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-3-methyl-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[1.5n#5c]1c 4.0824 0.0000 0.0396 0.0173 0.0000 -0.1714 0.0000 0.0000 0.0121 0.0293 0.0000 0.0290 0.0001 0.0000 0.0000 0.2535 -0.0266 0.0138 0.0000 0.0000 0.0202 -0.0097 0.0000 0.0000 0.0226 0.0170 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.165217 AX2:C0.091257 Kappa=1.016717;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[1.5n#5c]1h 4.0023 0.0000 0.0470 0.0247 0.0000 -0.1630 0.0000 0.0000 0.0149 0.0203 0.0000 0.0269 -0.0005 0.0000 0.0000 0.2538 -0.0235 0.0189 0.0000 0.0000 0.0176 -0.0181 0.0000 0.0000 0.0210 -0.0004 Symmetrie: mz KS: X:N(4) Y:C(6) AX1:N0.167449 AX2:C0.100144 Kappa=1.020147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[2n#5c]1c 4.0732 0.0000 0.0620 -0.0059 0.0000 -0.1889 0.0000 0.0000 0.0504 -0.0339 0.0000 0.0369 0.0034 0.0000 0.0000 0.2440 0.0273 0.0168 0.0000 0.0000 0.0255 0.0024 0.0000 0.0000 0.0109 -0.0222 Symmetrie: mz KS: X:N(5) Y:C(4) AX1:N0.185929 AX2:C0.052621 Kappa=1.019836;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5c[2n#5c]1h 3.9882 0.0000 0.0699 0.0159 0.0000 -0.1854 0.0000 0.0000 0.0491 0.0257 0.0000 0.0373 -0.0033 0.0000 0.0000 0.2440 -0.0182 0.0227 0.0000 0.0000 0.0212 -0.0114 0.0000 0.0000 0.0037 0.0131 Symmetrie: mz KS: X:N(4) Y:C(2) AX1:N0.189866 AX2:C0.052844 Kappa=1.021980;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c1c]1c 4.0619 0.0000 0.0662 -0.0108 0.0000 -0.1401 0.0000 0.0000 0.0556 0.0585 0.0000 0.0231 -0.0032 0.0000 0.0000 0.2564 -0.0583 0.0204 0.0000 0.0000 0.0193 -0.0127 0.0000 0.0000 0.0269 0.0386 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.153523 AX2:N0.093156 Kappa=1.019517;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c1c]1h 3.9779 0.0000 0.0700 -0.0054 0.0000 -0.1334 0.0000 0.0000 0.0625 0.0514 0.0000 0.0239 -0.0054 0.0000 0.0000 0.2610 -0.0559 0.0261 0.0000 0.0000 0.0163 -0.0225 0.0000 0.0000 0.0006 0.0223 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.161084 AX2:N0.097316 Kappa=1.025353;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c1h]1c 4.0739 0.0000 0.0683 -0.0107 0.0000 -0.1472 0.0000 0.0000 0.0548 0.0607 0.0000 0.0242 -0.0048 0.0000 0.0000 0.2608 -0.0638 0.0178 0.0000 0.0000 0.0197 -0.0139 0.0000 0.0000 0.0339 0.0437 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.155997 AX2:N0.094548 Kappa=1.018378;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c1h]1h 3.9970 0.0000 0.0731 -0.0053 0.0000 -0.1403 0.0000 0.0000 0.0567 0.0552 0.0000 0.0237 -0.0061 0.0000 0.0000 0.2621 -0.0580 0.0243 0.0000 0.0000 0.0159 -0.0215 0.0000 0.0000 0.0125 0.0315 Symmetrie: mz KS: X:N(1) Y:N(3) AX1:N0.159702 AX2:N0.099245 Kappa=1.020996;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c1h]@6c 4.0489 0.0000 0.0640 -0.0167 0.0000 -0.1462 0.0000 0.0000 0.0497 0.0663 0.0000 0.0171 -0.0098 0.0000 0.0000 0.2650 -0.0627 0.0168 0.0000 0.0000 0.0145 -0.0117 0.0000 0.0000 0.0328 0.0371 Symmetrie: mz KS: X:N(8) Y:N(11) AX1:N0.149448 AX2:N0.093178 Kappa=1.021995;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.998586. 5-C#5n[#5n]#5n[#5c@6c]1c 4.0501 0.0000 0.0692 -0.0168 0.0000 -0.1411 0.0000 0.0000 0.0576 0.0664 0.0000 0.0235 -0.0039 0.0000 0.0000 0.2543 -0.0548 0.0202 0.0000 0.0000 0.0196 -0.0117 0.0000 0.0000 0.0256 0.0369 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.155590 AX2:N0.085309 Kappa=1.020196;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.999269. 5-C#5n[#5n]#5n[#5c@6c]1h 3.9667 0.0000 0.0731 -0.0101 0.0000 -0.1340 0.0000 0.0000 0.0646 0.0570 0.0000 0.0250 -0.0067 0.0000 0.0000 0.2587 -0.0561 0.0256 0.0000 0.0000 0.0170 -0.0208 0.0000 0.0000 0.0000 0.0215 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.163641 AX2:N0.091237 Kappa=1.025916;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diphenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diphenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.998726. 5-C#5n[#5n]#5n[#5c@6c]@6c 4.0332 0.0000 0.0682 -0.0247 0.0000 -0.1378 0.0000 0.0000 0.0508 0.0675 0.0000 0.0179 -0.0059 0.0000 0.0000 0.2596 -0.0458 0.0187 0.0000 0.0000 0.0163 -0.0102 0.0000 0.0000 0.0254 0.0251 Symmetrie: mz KS: X:N(10) Y:N(1) AX1:N0.149598 AX2:N0.082005 Kappa=1.023291;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5c]1h 4.0321 0.0000 0.0375 0.0315 0.0000 -0.1609 0.0000 0.0000 -0.0032 0.0287 0.0000 0.0192 0.0032 0.0000 0.0000 0.2842 -0.0270 0.0232 0.0000 0.0000 0.0133 -0.0225 0.0000 0.0000 0.0252 0.0260 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.144074 AX2:N0.102662 Kappa=1.018283;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#5n[#5n]1h 4.0460 0.0000 0.0307 0.0421 0.0000 -0.1592 0.0000 0.0000 -0.0103 0.0316 0.0000 0.0115 0.0060 0.0000 0.0000 0.2801 -0.0533 0.0240 0.0000 0.0000 0.0094 -0.0181 0.0000 0.0000 0.0389 0.0343 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.140269 AX2:N0.110917 Kappa=1.017685;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#65c[#65c#6c]1.5c[2c1h] 4.0552 0.0000 0.0235 0.0155 0.0000 -0.1486 0.0000 0.0000 -0.0114 0.0253 0.0000 0.0107 0.0015 0.0000 0.0000 0.2500 -0.0179 0.0146 0.0000 0.0000 0.0098 -0.0121 0.0000 0.0000 0.0266 0.0116 Symmetrie: mz KS: X:N(12) Y:C(1) AX1:N0.136275 AX2:C0.099513 Kappa=1.019563;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#65c[#65c#6c]1c 4.0895 0.0000 0.0289 0.0270 0.0000 -0.1534 0.0000 0.0000 0.0002 0.0205 0.0000 0.0186 0.0104 0.0000 0.0000 0.2559 -0.0240 0.0135 0.0000 0.0000 0.0137 -0.0115 0.0000 0.0000 0.0305 0.0223 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.146422 AX2:C0.107410 Kappa=1.017391;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#65c[#65c#6c]1h 4.0479 0.0000 0.0305 0.0330 0.0000 -0.1481 0.0000 0.0000 -0.0018 0.0156 0.0000 0.0167 0.0095 0.0000 0.0000 0.2524 -0.0144 0.0194 0.0000 0.0000 0.0100 -0.0197 0.0000 0.0000 0.0235 0.0086 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.147962 AX2:C0.114257 Kappa=1.015213;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-pyrazolo[4.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-pyrazolo[4.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#65c[#6n#65c]1c 4.0843 0.0000 0.0275 0.0259 0.0000 -0.1586 0.0000 0.0000 -0.0034 0.0247 0.0000 0.0191 0.0103 0.0000 0.0000 0.2537 -0.0281 0.0143 0.0000 0.0000 0.0146 -0.0081 0.0000 0.0000 0.0286 0.0200 Symmetrie: mz KS: X:N(3) Y:C(10) AX1:N0.146755 AX2:C0.106450 Kappa=1.018180;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5n]#65c[#6n#65c]1h 4.0222 0.0000 0.0288 0.0365 0.0000 -0.1472 0.0000 0.0000 -0.0115 0.0184 0.0000 0.0078 0.0112 0.0000 0.0000 0.2507 -0.0251 0.0210 0.0000 0.0000 0.0083 -0.0164 0.0000 0.0000 0.0292 0.0114 Symmetrie: mz KS: X:N(10) Y:C(6) AX1:N0.135677 AX2:C0.129831 Kappa=1.016201;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1c]1c 4.0938 0.0000 0.0430 0.0293 0.0000 -0.1753 0.0000 0.0000 0.0057 0.0155 0.0000 0.0190 0.0135 0.0000 0.0000 0.2531 -0.0193 0.0126 0.0000 0.0000 0.0126 -0.0102 0.0000 0.0000 0.0309 0.0194 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.155841 AX2:C0.106515 Kappa=1.017395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1c]1h 4.0429 0.0000 0.0487 0.0379 0.0000 -0.1717 0.0000 0.0000 0.0076 0.0066 0.0000 0.0176 0.0110 0.0000 0.0000 0.2543 -0.0122 0.0187 0.0000 0.0000 0.0115 -0.0200 0.0000 0.0000 0.0282 0.0054 Symmetrie: mz KS: X:N(6) Y:C(2) AX1:N0.160062 AX2:C0.115300 Kappa=1.017759;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:52 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylisoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylisoxazol-3-amine !Degree of planarity (1 is planar): 0.994619. 5-C#5n[#5o]#5c[#5c1c]1n 4.0855 0.0000 0.0515 -0.0502 0.0000 -0.1768 0.0000 0.0000 0.0186 -0.0015 0.0000 0.0223 -0.0225 0.0000 0.0000 0.2829 0.0206 0.0086 0.0000 0.0000 0.0085 0.0057 0.0000 0.0000 0.0138 -0.0052 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.152826 AX2:N0.081944 Kappa=1.017248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:52 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylisoxazol-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylisoxazol-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1c]1o 4.0571 0.0000 0.0702 -0.0746 0.0000 -0.1687 0.0000 0.0000 0.0229 0.0282 0.0000 0.0309 -0.0346 0.0000 0.0000 0.3023 0.0134 0.0130 0.0000 0.0000 0.0104 0.0135 0.0000 0.0000 0.0022 0.0037 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.158325 AX2:O0.054692 Kappa=1.018382;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3-phenylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3-phenylisoxazole !Degree of planarity (1 is planar): 0.998849. 5-C#5n[#5o]#5c[#5c1c]@6c 4.0880 0.0000 0.0415 0.0244 0.0000 -0.1715 0.0000 0.0000 0.0025 0.0184 0.0000 0.0152 0.0108 0.0000 0.0000 0.2562 -0.0167 0.0132 0.0000 0.0000 0.0078 -0.0109 0.0000 0.0000 0.0330 0.0115 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.149512 AX2:C0.101368 Kappa=1.019283;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1h]1h 4.0489 0.0000 0.0484 0.0372 0.0000 -0.1764 0.0000 0.0000 0.0014 0.0095 0.0000 0.0168 0.0120 0.0000 0.0000 0.2564 -0.0131 0.0170 0.0000 0.0000 0.0098 -0.0206 0.0000 0.0000 0.0335 0.0154 Symmetrie: mz KS: X:N(3) Y:C(5) AX1:N0.158105 Kappa=1.015041;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1h]1o 4.0481 0.0000 0.0713 -0.0719 0.0000 -0.1738 0.0000 0.0000 0.0190 0.0250 0.0000 0.0305 -0.0337 0.0000 0.0000 0.3045 0.0147 0.0119 0.0000 0.0000 0.0107 0.0134 0.0000 0.0000 0.0063 0.0015 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.156769 AX2:O0.057089 Kappa=1.018505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5c1h]@6c 4.0743 0.0000 0.0402 0.0245 0.0000 -0.1789 0.0000 0.0000 -0.0003 0.0229 0.0000 0.0147 0.0089 0.0000 0.0000 0.2582 -0.0232 0.0119 0.0000 0.0000 0.0078 -0.0108 0.0000 0.0000 0.0354 0.0191 Symmetrie: mz KS: X:N(8) Y:C(11) AX1:N0.149357 AX2:C0.109904 Kappa=1.019827;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.5-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.5-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5c[#5n1h]1h 4.0098 0.0000 0.0473 0.0267 0.0000 -0.1676 0.0000 0.0000 0.0040 0.0227 0.0000 0.0191 0.0132 0.0000 0.0000 0.2519 -0.0367 0.0221 0.0000 0.0000 0.0087 -0.0165 0.0000 0.0000 0.0304 0.0059 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.163451 AX2:C0.120339 Kappa=1.021503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1.2.4-oxadiazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1.2.4-oxadiazol-3-amine !Degree of planarity (1 is planar): 0.999031. 5-C#5n[#5o]#5n[#5c]1.5n[1c1h] 4.0525 0.0000 0.0601 -0.0214 0.0000 -0.1825 0.0000 0.0000 0.0203 -0.0267 0.0000 0.0259 0.0025 0.0000 0.0000 0.3074 0.0405 0.0112 0.0000 0.0000 0.0177 -0.0006 0.0000 0.0000 0.0126 0.0090 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.148800 AX2:N0.109873 Kappa=1.021937;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5n[#5c]1h 4.0222 0.0000 0.0594 0.0216 0.0000 -0.1816 0.0000 0.0000 0.0111 0.0287 0.0000 0.0298 -0.0016 0.0000 0.0000 0.2816 -0.0239 0.0212 0.0000 0.0000 0.0162 -0.0189 0.0000 0.0000 0.0211 0.0091 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.165024 AX2:N0.092094 Kappa=1.021463;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5n[#5c]@5c 4.0554 0.0000 0.0514 0.0191 0.0000 -0.1824 0.0000 0.0000 0.0133 0.0435 0.0000 0.0251 -0.0088 0.0000 0.0000 0.2830 -0.0363 0.0151 0.0000 0.0000 0.0140 -0.0067 0.0000 0.0000 0.0294 0.0435 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.155143 AX2:N0.078710 Kappa=1.021827;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#5n[#5c]@6c 4.0683 0.0000 0.0486 0.0119 0.0000 -0.1836 0.0000 0.0000 0.0101 0.0462 0.0000 0.0243 -0.0083 0.0000 0.0000 0.2812 -0.0365 0.0158 0.0000 0.0000 0.0129 -0.0075 0.0000 0.0000 0.0292 0.0401 Symmetrie: mz KS: X:N(8) Y:N(11) AX1:N0.154800 AX2:N0.078863 Kappa=1.021577;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5o]#65c[#66c#65c]1h 4.0199 0.0000 0.0549 0.0308 0.0000 -0.1742 0.0000 0.0000 0.0076 0.0108 0.0000 0.0223 0.0104 0.0000 0.0000 0.2545 -0.0114 0.0172 0.0000 0.0000 0.0129 -0.0197 0.0000 0.0000 0.0291 -0.0022 Symmetrie: mz KS: X:N(12) Y:C(10) AX1:N0.161228 AX2:C0.114315 Kappa=1.021295;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-amine !Degree of planarity (1 is planar): 0.999934. 5-C#5n[#5o]1.5n[1h1h]#5c[#5c1h] 4.0789 0.0000 0.0560 -0.0490 0.0000 -0.1879 0.0000 0.0000 0.0170 -0.0074 0.0000 0.0213 -0.0182 0.0000 0.0000 0.2924 0.0209 0.0060 0.0000 0.0000 0.0090 0.0027 0.0000 0.0000 0.0197 -0.0058 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.160515 AX2:N0.107378 Kappa=1.018423;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5s1c]#5c[#5c1h]1h 3.8002 0.0000 -0.0457 0.0277 0.0000 -0.1866 0.0000 0.0000 -0.0733 -0.0094 0.0000 -0.0006 0.0232 0.0000 0.0000 0.2213 -0.0202 0.0282 0.0000 0.0000 -0.0004 -0.0159 0.0000 0.0000 0.0089 -0.0010 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.142500 AX1:N0.134249 Kappa=1.019797;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5s1h]#5c[#5c1h]1h 3.8146 0.0000 -0.0358 0.0384 0.0000 -0.1930 0.0000 0.0000 -0.0714 -0.0066 0.0000 -0.0071 0.0246 0.0000 0.0000 0.2319 -0.0313 0.0236 0.0000 0.0000 -0.0027 -0.0177 0.0000 0.0000 0.0297 -0.0003 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.152250 AX1:N0.129642 Kappa=1.022575;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5s]#55c[#5n#55c]1h 3.9511 0.0000 0.0324 0.0214 0.0000 -0.1517 0.0000 0.0000 0.0062 0.0145 0.0000 0.0148 0.0104 0.0000 0.0000 0.2506 -0.0024 0.0218 0.0000 0.0000 0.0095 -0.0218 0.0000 0.0000 0.0113 0.0043 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.147068 AX2:C0.128124 Kappa=1.016674;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisothiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#5s]#5c[#5c1h]1h 3.9331 0.0000 0.0269 0.0367 0.0000 -0.1699 0.0000 0.0000 0.0017 0.0018 0.0000 0.0122 0.0131 0.0000 0.0000 0.2526 0.0020 0.0211 0.0000 0.0000 0.0092 -0.0211 0.0000 0.0000 0.0193 0.0046 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.148959 AX2:C0.122011 Kappa=1.019282;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-trimethyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1c]#5c[#65c1c]1c 4.0668 0.0000 0.0608 -0.0149 0.0000 -0.1245 0.0000 0.0000 0.0646 0.0385 0.0000 0.0401 -0.0085 0.0000 0.0000 0.2258 -0.0790 0.0189 0.0000 0.0000 0.0217 -0.0117 0.0000 0.0000 0.0019 0.0410 Symmetrie: mz KS: X:C(5) Y:N(2) AX1:C0.165579 AX2:N0.069590 Kappa=1.016486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1c]#5c[#65c1h]1c 4.0807 0.0000 0.0655 -0.0118 0.0000 -0.1358 0.0000 0.0000 0.0639 0.0402 0.0000 0.0391 -0.0069 0.0000 0.0000 0.2314 -0.0861 0.0158 0.0000 0.0000 0.0224 -0.0117 0.0000 0.0000 0.0180 0.0406 Symmetrie: mz KS: X:C(3) Y:N(10) AX1:C0.170050 AX2:N0.074747 Kappa=1.014719;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1c]#5c[#65c1h]1h 3.9904 0.0000 0.0610 -0.0067 0.0000 -0.1322 0.0000 0.0000 0.0670 0.0366 0.0000 0.0383 -0.0090 0.0000 0.0000 0.2279 -0.0757 0.0218 0.0000 0.0000 0.0178 -0.0185 0.0000 0.0000 -0.0127 0.0360 Symmetrie: mz KS: X:C(4) Y:N(2) AX1:C0.173220 AX2:N0.084068 Kappa=1.019800;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[d]imidazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[d]imidazolium_cation !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1c]#5n[#65c1h]1h 3.8689 0.0000 0.0012 -0.0030 0.0000 -0.1658 0.0000 0.0000 -0.0169 0.0323 0.0000 0.0030 0.0015 0.0000 0.0000 0.2485 -0.0748 0.0263 0.0000 0.0000 0.0086 -0.0230 0.0000 0.0000 0.0156 0.0081 Symmetrie: mz KS: X:N(2) Y:N(4) AX1:N0.135723 AX2:N0.130128 Kappa=1.026492;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1c]#5n[#65c]1h 3.9544 0.0000 0.0602 0.0023 0.0000 -0.1511 0.0000 0.0000 0.0633 0.0456 0.0000 0.0210 -0.0038 0.0000 0.0000 0.2630 -0.0389 0.0205 0.0000 0.0000 0.0163 -0.0188 0.0000 0.0000 -0.0118 0.0233 Symmetrie: mz KS: X:N(5) Y:N(2) AX1:N0.159978 AX2:N0.090989 Kappa=1.022889;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1.5c]1h 3.9763 0.0000 -0.0297 0.0523 0.0000 -0.1606 0.0000 0.0000 -0.0576 -0.0083 0.0000 -0.0165 0.0289 0.0000 0.0000 0.2448 -0.0437 0.0205 0.0000 0.0000 0.0026 -0.0263 0.0000 0.0000 0.0270 -0.0120 Symmetrie: mz KS: X:N(2) Y:C(3) AX1:N0.102848 Kappa=1.021393;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1c]1c 4.0774 0.0000 0.0665 -0.0135 0.0000 -0.1281 0.0000 0.0000 0.0621 0.0391 0.0000 0.0418 -0.0110 0.0000 0.0000 0.2261 -0.0950 0.0158 0.0000 0.0000 0.0211 -0.0117 0.0000 0.0000 0.0199 0.0414 Symmetrie: mz KS: X:C(3) Y:N(11) AX1:C0.167215 AX2:N0.076590 Kappa=1.015337;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylindole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1c]1h 4.0177 0.0000 -0.0322 0.0623 0.0000 -0.1238 0.0000 0.0000 -0.0702 -0.0112 0.0000 -0.0253 0.0316 0.0000 0.0000 0.2381 -0.0437 0.0223 0.0000 0.0000 -0.0018 -0.0246 0.0000 0.0000 0.0351 -0.0030 Symmetrie: mz KS: X:N(4) Y:C(7) AX1:N0.081574 Kappa=1.015640;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2-phenyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2-phenyl-1H-indole !Degree of planarity (1 is planar): 0.998249. 5-C#5n[#65c1h]#5c[#65c1c]@6c 4.0645 0.0000 0.0582 -0.0181 0.0000 -0.1250 0.0000 0.0000 0.0597 0.0433 0.0000 0.0354 -0.0145 0.0000 0.0000 0.2285 -0.0987 0.0150 0.0000 0.0000 0.0150 -0.0113 0.0000 0.0000 0.0163 0.0375 Symmetrie: mz KS: X:C(2) Y:N(10) AX1:C0.159886 AX2:N0.072926 Kappa=1.018048;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1h]1c 4.0834 0.0000 0.0662 -0.0129 0.0000 -0.1397 0.0000 0.0000 0.0638 0.0409 0.0000 0.0411 -0.0097 0.0000 0.0000 0.2304 -0.0950 0.0134 0.0000 0.0000 0.0227 -0.0122 0.0000 0.0000 0.0226 0.0432 Symmetrie: mz KS: X:C(4) Y:N(3) AX1:C0.171364 AX2:N0.080539 Kappa=1.014341;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1h]1cl 4.1063 0.0000 0.1011 0.0251 0.0000 -0.0959 0.0000 0.0000 0.0747 -0.0321 0.0000 0.0474 -0.0065 0.0000 0.0000 0.2513 -0.0849 0.0173 0.0000 0.0000 0.0221 -0.0129 0.0000 0.0000 0.0077 0.0417 Symmetrie: mz KS: X:C(4) Y:N(3) AX1:C0.176667 AX2:N0.088541 Kappa=1.008588;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1h]1f 3.9915 0.0000 0.1311 0.0638 0.0000 -0.1025 0.0000 0.0000 0.0811 -0.0523 0.0000 0.0706 0.0200 0.0000 0.0000 0.2820 -0.0947 0.0228 0.0000 0.0000 0.0262 -0.0279 0.0000 0.0000 -0.0071 0.0391 Symmetrie: mz KS: X:C(4) Y:N(3) AX1:C0.182717 AX2:N0.095560 Kappa=1.019484;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1h]1h 4.0017 0.0000 -0.0286 0.0613 0.0000 -0.1335 0.0000 0.0000 -0.0736 -0.0092 0.0000 -0.0232 0.0327 0.0000 0.0000 0.2386 -0.0467 0.0202 0.0000 0.0000 -0.0015 -0.0263 0.0000 0.0000 0.0384 -0.0038 Symmetrie: mz KS: X:N(4) Y:C(6) AX2:C0.174199 AX1:N0.084724 Kappa=1.016960;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c1h]1o 4.0416 0.0000 -0.0945 0.0578 0.0000 -0.1354 0.0000 0.0000 -0.0194 -0.0595 0.0000 -0.0482 0.0386 0.0000 0.0000 0.2860 0.0833 0.0126 0.0000 0.0000 -0.0162 -0.0195 0.0000 0.0000 0.0081 -0.0504 Symmetrie: mz KS: X:O(1) Y:C(4) AX2:C0.172817 AX1:O0.046927 Kappa=1.016794;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5c[#65c@5c]1h 3.9739 0.0000 -0.0289 0.0478 0.0000 -0.1332 0.0000 0.0000 -0.0660 -0.0059 0.0000 -0.0193 0.0282 0.0000 0.0000 0.2376 -0.0484 0.0211 0.0000 0.0000 -0.0009 -0.0235 0.0000 0.0000 0.0317 -0.0132 Symmetrie: mz KS: X:N(14) Y:C(7) AX2:C0.164258 AX1:N0.091237 Kappa=1.020223;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5n[#65c]1c 4.0568 0.0000 0.0603 -0.0046 0.0000 -0.1639 0.0000 0.0000 0.0523 0.0539 0.0000 0.0225 -0.0040 0.0000 0.0000 0.2697 -0.0566 0.0138 0.0000 0.0000 0.0216 -0.0127 0.0000 0.0000 0.0192 0.0393 Symmetrie: mz KS: X:N(8) Y:N(1) AX1:N0.157549 AX2:N0.085652 Kappa=1.018428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5n[#65c]1h 3.9820 0.0000 -0.0185 0.0659 0.0000 -0.1555 0.0000 0.0000 -0.0704 -0.0089 0.0000 -0.0137 0.0177 0.0000 0.0000 0.2718 -0.0501 0.0182 0.0000 0.0000 0.0018 -0.0258 0.0000 0.0000 0.0385 0.0118 Symmetrie: mz KS: X:N(7) Y:N(14) AX2:N0.161483 AX1:N0.091128 Kappa=1.019065;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 5-C#5n[#65c1h]#5n[#65c]1o 4.0203 0.0000 0.1000 -0.0356 0.0000 -0.1621 0.0000 0.0000 0.0623 -0.0135 0.0000 0.0386 -0.0097 0.0000 0.0000 0.3140 0.0460 0.0121 0.0000 0.0000 0.0180 0.0147 0.0000 0.0000 -0.0218 -0.0378 Symmetrie: mz KS: X:N(4) Y:O(1) AX1:N0.168507 AX2:O0.063256 Kappa=1.018877;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 0.992581. 5-C#5n[#65c1h]#5n[#65c]1s[2o1c] 4.1461 0.0000 0.0455 -0.0017 0.0000 -0.1426 0.0000 0.0000 0.0613 0.0185 0.0000 0.0144 -0.0106 0.0000 0.0000 0.2694 -0.0378 0.0191 0.0000 0.0000 0.0163 -0.0194 0.0000 0.0000 -0.0081 0.0421 Symmetrie: mz KS: X:N(5) Y:N(12) AX1:N0.162303 AX2:N0.100501 Kappa=1.013821;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 0.999999. 5-C#5n[#65c1s]#5n[#65c]1c 3.9989 0.0000 0.0560 -0.0138 0.0000 -0.1598 0.0000 0.0000 0.0588 0.0651 0.0000 0.0225 -0.0047 0.0000 0.0000 0.2623 -0.0420 0.0191 0.0000 0.0000 0.0211 -0.0120 0.0000 0.0000 -0.0029 0.0445 Symmetrie: mz KS: X:N(9) Y:N(2) AX1:N0.163277 AX2:N0.064602 Kappa=1.019685;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 0.999983. 5-C#5n[#65c1s]#5n[#65c]1h 3.8999 0.0000 0.0693 -0.0101 0.0000 -0.1522 0.0000 0.0000 0.0685 0.0605 0.0000 0.0232 -0.0074 0.0000 0.0000 0.2550 -0.0396 0.0270 0.0000 0.0000 0.0204 -0.0164 0.0000 0.0000 -0.0107 0.0252 Symmetrie: mz KS: X:N(9) Y:N(2) AX1:N0.168019 AX2:N0.076523 Kappa=1.022305;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1.5c]1h 3.9534 0.0000 -0.0488 0.0546 0.0000 -0.1125 0.0000 0.0000 -0.0936 -0.0024 0.0000 -0.0353 0.0260 0.0000 0.0000 0.2582 -0.0133 0.0227 0.0000 0.0000 -0.0052 -0.0293 0.0000 0.0000 0.0533 -0.0006 Symmetrie: mz KS: X:O(5) Y:C(3) AX2:C0.174218 AX1:O0.046453 Kappa=1.022300;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1c]1c 4.0402 0.0000 0.0733 -0.0349 0.0000 -0.1032 0.0000 0.0000 0.0843 0.0626 0.0000 0.0432 -0.0234 0.0000 0.0000 0.2275 -0.1154 0.0194 0.0000 0.0000 0.0283 -0.0122 0.0000 0.0000 0.0215 0.0593 Symmetrie: mz KS: X:C(2) Y:O(5) AX1:C0.178186 AX2:O0.032025 Kappa=1.019002;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1c]1h 3.9809 0.0000 -0.0542 0.0625 0.0000 -0.0960 0.0000 0.0000 -0.1047 -0.0093 0.0000 -0.0396 0.0303 0.0000 0.0000 0.2523 -0.0178 0.0257 0.0000 0.0000 -0.0081 -0.0269 0.0000 0.0000 0.0599 -0.0041 Symmetrie: mz KS: X:O(3) Y:C(5) AX2:C0.182287 AX1:O0.035265 Kappa=1.018615;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1cl]1c 3.9739 0.0000 0.0533 -0.0345 0.0000 -0.1018 0.0000 0.0000 0.0742 0.0728 0.0000 0.0370 -0.0216 0.0000 0.0000 0.2174 -0.1212 0.0261 0.0000 0.0000 0.0247 -0.0115 0.0000 0.0000 0.0255 0.0588 Symmetrie: mz KS: X:C(2) Y:O(5) AX1:C0.179192 AX2:O0.033640 Kappa=1.018898;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1cl]1h 3.8931 0.0000 -0.0436 0.0497 0.0000 -0.0943 0.0000 0.0000 -0.0967 0.0065 0.0000 -0.0361 0.0232 0.0000 0.0000 0.2478 -0.0216 0.0315 0.0000 0.0000 -0.0047 -0.0243 0.0000 0.0000 0.0560 -0.0028 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.183361 AX1:O0.039571 Kappa=1.020460;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran-2.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran-2.4-diol !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1cl]1o 3.9392 0.0000 -0.0739 -0.0626 0.0000 -0.1114 0.0000 0.0000 0.0125 0.0836 0.0000 -0.0351 -0.0447 0.0000 0.0000 0.2944 -0.0333 0.0245 0.0000 0.0000 -0.0200 0.0243 0.0000 0.0000 0.0103 0.0431 Symmetrie: mz KS: X:O(4) Y:O(5) AX1:O0.064190 AX2:O0.056347 Kappa=1.021198;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1f]1c 4.0307 0.0000 0.0612 -0.0364 0.0000 -0.0899 0.0000 0.0000 0.0768 0.0720 0.0000 0.0397 -0.0214 0.0000 0.0000 0.2139 -0.1277 0.0232 0.0000 0.0000 0.0259 -0.0102 0.0000 0.0000 0.0321 0.0539 Symmetrie: mz KS: X:C(2) Y:O(5) AX1:C0.182973 AX2:O0.029916 Kappa=1.019930;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1f]1h 3.9448 0.0000 -0.0460 0.0542 0.0000 -0.0823 0.0000 0.0000 -0.0974 0.0079 0.0000 -0.0366 0.0260 0.0000 0.0000 0.2465 -0.0238 0.0279 0.0000 0.0000 -0.0073 -0.0236 0.0000 0.0000 0.0528 -0.0007 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.184984 AX1:O0.035173 Kappa=1.022024;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-amino-4-fluorofuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-amino-4-fluorofuran-3-ol !Degree of planarity (1 is planar): 0.990254. 5-C#5o[#5c]#5c[#5c1f]1n 4.0417 0.0000 -0.0443 0.0755 0.0000 -0.1136 0.0000 0.0000 -0.0802 -0.0044 0.0000 -0.0286 0.0404 0.0000 0.0000 0.2800 -0.0129 0.0169 0.0000 0.0000 -0.0165 -0.0285 0.0000 0.0000 0.0446 -0.0140 Symmetrie: mz KS: X:O(5) Y:C(2) AX2:C0.181461 AX1:O0.049709 Kappa=1.018126;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran-2.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran-2.4-diol !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1f]1o 3.9940 0.0000 -0.0814 -0.0711 0.0000 -0.1005 0.0000 0.0000 0.0142 0.0858 0.0000 -0.0401 -0.0469 0.0000 0.0000 0.2983 -0.0336 0.0210 0.0000 0.0000 -0.0173 0.0277 0.0000 0.0000 -0.0006 0.0358 Symmetrie: mz KS: X:O(4) Y:O(5) AX1:O0.060825 AX2:O0.053242 Kappa=1.022448;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-cyanofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-cyanofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]1.5c[3n] 4.0221 0.0000 -0.0513 0.0724 0.0000 -0.0854 0.0000 0.0000 -0.0989 -0.0064 0.0000 -0.0401 0.0238 0.0000 0.0000 0.2634 -0.0216 0.0132 0.0000 0.0000 -0.0184 -0.0189 0.0000 0.0000 0.0592 0.0122 Symmetrie: mz KS: X:O(5) Y:C(3) AX2:C0.175082 AX1:O0.032384 Kappa=1.024047;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]1c 4.0516 0.0000 -0.0563 0.0570 0.0000 -0.1136 0.0000 0.0000 -0.1128 -0.0016 0.0000 -0.0347 0.0341 0.0000 0.0000 0.2539 -0.0223 0.0177 0.0000 0.0000 -0.0172 -0.0263 0.0000 0.0000 0.0679 0.0117 Symmetrie: mz KS: X:O(5) Y:C(3) AX2:C0.180901 AX1:O0.033162 Kappa=1.016545;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]1h 3.9645 0.0000 -0.0507 0.0591 0.0000 -0.1087 0.0000 0.0000 -0.1083 -0.0058 0.0000 -0.0379 0.0315 0.0000 0.0000 0.2521 -0.0187 0.0228 0.0000 0.0000 -0.0081 -0.0289 0.0000 0.0000 0.0597 -0.0093 Symmetrie: mz KS: X:O(7) Y:C(1) AX2:C0.184040 AX1:O0.038644 Kappa=1.020704;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-amine !Degree of planarity (1 is planar): 0.992470. 5-C#5o[#5c]#5c[#5c1h]1n 4.0282 0.0000 -0.0464 0.0811 0.0000 -0.1265 0.0000 0.0000 -0.0907 -0.0234 0.0000 -0.0327 0.0440 0.0000 0.0000 0.2870 -0.0027 0.0126 0.0000 0.0000 -0.0186 -0.0202 0.0000 0.0000 0.0608 -0.0063 Symmetrie: mz KS: X:O(6) Y:C(3) AX2:C0.177412 AX1:O0.046222 Kappa=1.018569;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]1o 3.9763 0.0000 -0.0390 -0.1115 0.0000 -0.1167 0.0000 0.0000 -0.0597 0.0384 0.0000 -0.0295 -0.0601 0.0000 0.0000 0.3007 -0.0065 0.0166 0.0000 0.0000 -0.0134 0.0293 0.0000 0.0000 0.0673 0.0207 Symmetrie: mz KS: X:O(6) Y:O(1) AX1:O0.056793 AX2:O0.054861 Kappa=1.021947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]@5c 4.0013 0.0000 0.0609 -0.0363 0.0000 -0.1132 0.0000 0.0000 0.0903 0.0736 0.0000 0.0367 -0.0289 0.0000 0.0000 0.2238 -0.1222 0.0144 0.0000 0.0000 0.0254 -0.0056 0.0000 0.0000 0.0061 0.0676 Symmetrie: mz KS: X:C(9) Y:O(12) AX1:C0.173015 AX2:O0.028711 Kappa=1.020653;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylfuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1h]@6c 4.0224 0.0000 -0.0580 0.0475 0.0000 -0.1130 0.0000 0.0000 -0.1141 0.0066 0.0000 -0.0384 0.0248 0.0000 0.0000 0.2591 -0.0213 0.0164 0.0000 0.0000 -0.0148 -0.0200 0.0000 0.0000 0.0675 0.0108 Symmetrie: mz KS: X:O(6) Y:C(3) AX2:C0.172810 AX1:O0.031178 Kappa=1.020742;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminofuran !Degree of planarity (1 is planar): 0.999630. 5-C#5o[#5c]#5c[#5c1n]1h 4.0112 0.0000 -0.0507 0.0638 0.0000 -0.0899 0.0000 0.0000 -0.1028 -0.0073 0.0000 -0.0389 0.0262 0.0000 0.0000 0.2575 -0.0222 0.0244 0.0000 0.0000 -0.0081 -0.0280 0.0000 0.0000 0.0563 0.0011 Symmetrie: mz KS: X:O(5) Y:C(1) AX2:C0.177936 AX1:O0.026650 Kappa=1.015162;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-5-methylfuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-5-methylfuran-3-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c1o]1h 3.9678 0.0000 -0.0495 0.0579 0.0000 -0.0620 0.0000 0.0000 -0.0959 0.0042 0.0000 -0.0415 0.0228 0.0000 0.0000 0.2427 -0.0228 0.0265 0.0000 0.0000 -0.0056 -0.0271 0.0000 0.0000 0.0505 -0.0039 Symmetrie: mz KS: X:O(5) Y:C(7) AX2:C0.180992 AX1:O0.027937 Kappa=1.020502;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthio-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthio-furan !Degree of planarity (1 is planar): 0.999773. 5-C#5o[#5c]#5c[#5c1s]1h 3.9173 0.0000 -0.0479 0.0552 0.0000 -0.1107 0.0000 0.0000 -0.0990 -0.0024 0.0000 -0.0373 0.0250 0.0000 0.0000 0.2534 -0.0164 0.0275 0.0000 0.0000 -0.0049 -0.0266 0.0000 0.0000 0.0579 -0.0039 Symmetrie: mz KS: X:O(5) Y:C(3) AX2:C0.179281 AX1:O0.042487 Kappa=1.017751;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5c@5c]1h 3.9351 0.0000 -0.0489 0.0527 0.0000 -0.1237 0.0000 0.0000 -0.0968 -0.0012 0.0000 -0.0345 0.0258 0.0000 0.0000 0.2596 -0.0154 0.0228 0.0000 0.0000 -0.0053 -0.0284 0.0000 0.0000 0.0565 0.0017 Symmetrie: mz KS: X:O(8) Y:C(1) AX2:C0.177121 AX1:O0.047846 Kappa=1.022210;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylfuran !Degree of planarity (1 is planar): 0.998470. 5-C#5o[#5c]#5c[#5c@6c]1h 3.9549 0.0000 -0.0513 0.0607 0.0000 -0.1017 0.0000 0.0000 -0.0967 -0.0098 0.0000 -0.0375 0.0261 0.0000 0.0000 0.2548 -0.0106 0.0234 0.0000 0.0000 -0.0074 -0.0275 0.0000 0.0000 0.0552 -0.0003 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.176089 AX1:O0.040577 Kappa=1.021055;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-diphenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-diphenylfuran !Degree of planarity (1 is planar): 0.998704. 5-C#5o[#5c]#5c[#5c@6c]@6c 4.0149 0.0000 -0.0568 0.0425 0.0000 -0.1023 0.0000 0.0000 -0.1098 0.0017 0.0000 -0.0389 0.0255 0.0000 0.0000 0.2556 -0.0114 0.0173 0.0000 0.0000 -0.0135 -0.0196 0.0000 0.0000 0.0623 0.0065 Symmetrie: mz KS: X:O(15) Y:C(1) AX2:C0.164472 AX1:O0.028999 Kappa=1.021962;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5c[#5n1h]1h 3.9824 0.0000 -0.0557 0.0660 0.0000 -0.1059 0.0000 0.0000 -0.1174 -0.0002 0.0000 -0.0389 0.0338 0.0000 0.0000 0.2480 -0.0327 0.0247 0.0000 0.0000 -0.0102 -0.0256 0.0000 0.0000 0.0643 -0.0035 Symmetrie: mz KS: X:O(6) Y:C(1) AX2:C0.189375 AX1:O0.031503 Kappa=1.018192;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-oxazol-2-yl-benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-oxazol-2-yl-benzenesulfonamide !Degree of planarity (1 is planar): 0.999110. 5-C#5o[#5c]#5n[#5c]1.5n[1s1h] 3.9592 0.0000 0.0963 0.0109 0.0000 -0.1406 0.0000 0.0000 0.0856 0.0476 0.0000 0.0317 -0.0114 0.0000 0.0000 0.2917 -0.0691 0.0141 0.0000 0.0000 0.0262 -0.0072 0.0000 0.0000 -0.0184 0.0495 Symmetrie: mz KS: X:N(11) Y:O(14) AX1:N0.173985 AX2:O0.047834 Kappa=1.025107;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5n[#5c]1h 3.9600 0.0000 -0.0484 0.0609 0.0000 -0.1410 0.0000 0.0000 -0.1104 -0.0086 0.0000 -0.0279 0.0175 0.0000 0.0000 0.2810 -0.0202 0.0247 0.0000 0.0000 -0.0030 -0.0296 0.0000 0.0000 0.0543 -0.0036 Symmetrie: mz KS: X:O(6) Y:N(2) AX2:N0.175406 AX1:O0.045393 Kappa=1.023076;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.3.4-oxadiazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#5n[#5n]1h 3.9351 0.0000 0.0829 -0.0206 0.0000 -0.1518 0.0000 0.0000 0.0648 0.0738 0.0000 0.0394 -0.0262 0.0000 0.0000 0.2863 -0.0546 0.0230 0.0000 0.0000 0.0234 -0.0213 0.0000 0.0000 0.0001 0.0389 Symmetrie: mz KS: X:N(5) Y:O(3) AX1:N0.187313 AX2:O0.049639 Kappa=1.027286;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5c]#65c[#65c#6c]1h 3.9756 0.0000 -0.0492 0.0532 0.0000 -0.0923 0.0000 0.0000 -0.0994 -0.0028 0.0000 -0.0331 0.0206 0.0000 0.0000 0.2523 -0.0175 0.0252 0.0000 0.0000 -0.0062 -0.0260 0.0000 0.0000 0.0547 -0.0045 Symmetrie: mz KS: X:O(3) Y:C(1) AX2:C0.168508 AX1:O0.044849 Kappa=1.019173;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-2-amine !Degree of planarity (1 is planar): 0.996134. 5-C#5o[#5c]1.5n[1c1h]#5c[#5c1h] 3.9949 0.0000 -0.0513 0.0722 0.0000 -0.1247 0.0000 0.0000 -0.0864 -0.0189 0.0000 -0.0324 0.0392 0.0000 0.0000 0.2832 -0.0098 0.0118 0.0000 0.0000 -0.0200 -0.0225 0.0000 0.0000 0.0457 -0.0205 Symmetrie: mz KS: X:O(7) Y:C(4) AX2:C0.174583 AX1:O0.043556 Kappa=1.021923;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-amino-4-chlorofuran-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-amino-4-chlorofuran-3-ol !Degree of planarity (1 is planar): 0.993054. 5-C#5o[#5c]1.5n[1h1h]#5c[#5c1cl] 3.9854 0.0000 -0.0383 0.0694 0.0000 -0.1266 0.0000 0.0000 -0.0822 -0.0065 0.0000 -0.0291 0.0333 0.0000 0.0000 0.2840 -0.0148 0.0196 0.0000 0.0000 -0.0136 -0.0212 0.0000 0.0000 0.0505 -0.0164 Symmetrie: mz KS: X:O(5) Y:C(2) AX2:C0.176666 AX1:O0.053938 Kappa=1.018250;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furanyl-4H-4.9-diazabenzoazulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furanyl-4H-4.9-diazabenzoazulene !Degree of planarity (1 is planar): 0.993524. 5-C#5o[#5c]1.5n[@6c1h]#5c[#5c1.5c] 4.0175 0.0000 -0.0492 0.0724 0.0000 -0.1452 0.0000 0.0000 -0.0794 -0.0200 0.0000 -0.0269 0.0364 0.0000 0.0000 0.2953 -0.0141 0.0146 0.0000 0.0000 -0.0124 -0.0221 0.0000 0.0000 0.0373 -0.0166 Symmetrie: mz KS: X:O(7) Y:C(4) AX2:C0.171457 AX1:O0.056589 Kappa=1.019950;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylfuran-2-amine !Degree of planarity (1 is planar): 0.999072. 5-C#5o[#5c]1.5n[@6c1h]#5c[#5c1h] 4.0027 0.0000 -0.0416 0.0834 0.0000 -0.1121 0.0000 0.0000 -0.0952 -0.0276 0.0000 -0.0334 0.0434 0.0000 0.0000 0.2793 0.0030 0.0139 0.0000 0.0000 -0.0144 -0.0248 0.0000 0.0000 0.0632 -0.0083 Symmetrie: mz KS: X:O(12) Y:C(9) AX2:C0.174908 AX1:O0.039428 Kappa=1.021948;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5c[#5c1c]1c 4.0367 0.0000 -0.0414 0.0537 0.0000 -0.1396 0.0000 0.0000 -0.0897 -0.0072 0.0000 -0.0298 0.0320 0.0000 0.0000 0.2637 -0.0159 0.0174 0.0000 0.0000 -0.0135 -0.0263 0.0000 0.0000 0.0702 0.0157 Symmetrie: mz KS: X:O(5) Y:C(2) AX2:C0.177278 AX1:O0.049897 Kappa=1.019568;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5c[#5c1c]1h 3.9558 0.0000 -0.0362 0.0624 0.0000 -0.1351 0.0000 0.0000 -0.0826 -0.0140 0.0000 -0.0330 0.0303 0.0000 0.0000 0.2615 -0.0130 0.0217 0.0000 0.0000 -0.0031 -0.0300 0.0000 0.0000 0.0610 -0.0032 Symmetrie: mz KS: X:O(4) Y:C(6) AX2:C0.185396 AX1:O0.057225 Kappa=1.022059;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5c[#5c1h]1c 4.0394 0.0000 -0.0395 0.0531 0.0000 -0.1530 0.0000 0.0000 -0.0931 -0.0047 0.0000 -0.0287 0.0323 0.0000 0.0000 0.2667 -0.0214 0.0149 0.0000 0.0000 -0.0159 -0.0259 0.0000 0.0000 0.0733 0.0192 Symmetrie: mz KS: X:O(6) Y:C(3) AX2:C0.180164 AX1:O0.054034 Kappa=1.018073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5c[#5c1h]1h 3.9637 0.0000 0.0676 -0.0094 0.0000 -0.1477 0.0000 0.0000 0.0734 0.0499 0.0000 0.0405 -0.0175 0.0000 0.0000 0.2411 -0.1106 0.0199 0.0000 0.0000 0.0225 -0.0189 0.0000 0.0000 0.0066 0.0685 Symmetrie: mz KS: X:C(7) Y:O(4) AX1:C0.184969 AX2:O0.059666 Kappa=1.020779;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5n[#5c]1c 4.0316 0.0000 0.0601 -0.0129 0.0000 -0.1819 0.0000 0.0000 0.0658 0.0683 0.0000 0.0228 -0.0121 0.0000 0.0000 0.2863 -0.0783 0.0159 0.0000 0.0000 0.0272 -0.0087 0.0000 0.0000 0.0307 0.0708 Symmetrie: mz KS: X:N(3) Y:O(6) AX1:N0.165178 AX2:O0.059474 Kappa=1.020267;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#5n]#5n[#5c]1h 3.9163 0.0000 -0.0289 0.0611 0.0000 -0.1763 0.0000 0.0000 -0.0849 -0.0123 0.0000 -0.0217 0.0189 0.0000 0.0000 0.2896 -0.0164 0.0200 0.0000 0.0000 0.0001 -0.0307 0.0000 0.0000 0.0569 -0.0006 Symmetrie: mz KS: X:O(4) Y:N(6) AX2:N0.175451 AX1:O0.067455 Kappa=1.027980;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5c[#65c1.5c]1c 4.0208 0.0000 -0.0622 0.0511 0.0000 -0.1586 0.0000 0.0000 -0.1003 -0.0065 0.0000 -0.0351 0.0305 0.0000 0.0000 0.2645 -0.0052 0.0154 0.0000 0.0000 -0.0144 -0.0259 0.0000 0.0000 0.0616 0.0121 Symmetrie: mz KS: X:O(3) Y:C(4) AX2:C0.168101 AX1:O0.040503 Kappa=1.017767;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5c[#65c1c]1c 4.0326 0.0000 0.0792 -0.0391 0.0000 -0.1164 0.0000 0.0000 0.0894 0.0707 0.0000 0.0502 -0.0236 0.0000 0.0000 0.2337 -0.1038 0.0183 0.0000 0.0000 0.0297 -0.0076 0.0000 0.0000 0.0157 0.0618 Symmetrie: mz KS: X:C(3) Y:O(7) AX1:C0.181742 AX2:O0.017974 Kappa=1.018434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5c[#65c1c]1h 3.9669 0.0000 -0.0568 0.0677 0.0000 -0.1111 0.0000 0.0000 -0.1015 -0.0124 0.0000 -0.0439 0.0316 0.0000 0.0000 0.2487 -0.0076 0.0238 0.0000 0.0000 -0.0072 -0.0280 0.0000 0.0000 0.0611 -0.0109 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.187205 AX1:O0.029094 Kappa=1.017045;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5c[#65c1h]1c 4.0397 0.0000 0.0800 -0.0376 0.0000 -0.1297 0.0000 0.0000 0.0913 0.0722 0.0000 0.0494 -0.0227 0.0000 0.0000 0.2384 -0.1055 0.0155 0.0000 0.0000 0.0315 -0.0078 0.0000 0.0000 0.0204 0.0648 Symmetrie: mz KS: X:C(4) Y:O(3) AX1:C0.185549 AX2:O0.022565 Kappa=1.017240;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5c[#65c1h]1h 3.9508 0.0000 -0.0569 0.0619 0.0000 -0.1245 0.0000 0.0000 -0.1108 -0.0107 0.0000 -0.0409 0.0370 0.0000 0.0000 0.2542 -0.0091 0.0218 0.0000 0.0000 -0.0074 -0.0289 0.0000 0.0000 0.0590 -0.0111 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.189180 AX1:O0.029442 Kappa=1.021532;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazole !Degree of planarity (1 is planar): 1.000000. 5-C#5o[#65c]#5n[#65c]1h 3.9333 0.0000 0.0812 -0.0229 0.0000 -0.1548 0.0000 0.0000 0.0775 0.0762 0.0000 0.0347 -0.0164 0.0000 0.0000 0.2753 -0.0561 0.0221 0.0000 0.0000 0.0238 -0.0186 0.0000 0.0000 -0.0215 0.0448 Symmetrie: mz KS: X:N(9) Y:O(7) AX1:N0.180274 AX2:O0.032937 Kappa=1.024391;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#55c]#5n[#55n]1c 4.1101 0.0000 -0.0264 0.0442 0.0000 -0.1592 0.0000 0.0000 -0.0875 0.0082 0.0000 -0.0026 0.0243 0.0000 0.0000 0.2443 -0.0249 0.0150 0.0000 0.0000 0.0054 -0.0223 0.0000 0.0000 -0.0032 0.0146 Symmetrie: mz KS: X:S(1) Y:N(3) AX2:N0.173295 AX1:S0.007671 Kappa=1.010661;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1c]1h 4.0345 0.0000 -0.0210 0.0595 0.0000 -0.1027 0.0000 0.0000 -0.0680 -0.0095 0.0000 -0.0055 0.0267 0.0000 0.0000 0.2045 -0.0255 0.0168 0.0000 0.0000 0.0083 -0.0182 0.0000 0.0000 0.0100 0.0018 Symmetrie: mz KS: X:S(4) Y:C(2) AX2:C0.175369 AX1:S0.059359 Kappa=1.010158;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthiophen-2-amine !Degree of planarity (1 is planar): 0.991680. 5-C#5s[#5c]#5c[#5c1c]1n 4.1306 0.0000 0.0721 -0.0198 0.0000 -0.1215 0.0000 0.0000 0.0601 -0.0204 0.0000 0.0362 -0.0239 0.0000 0.0000 0.2357 0.0689 0.0092 0.0000 0.0000 0.0084 0.0094 0.0000 0.0000 -0.0134 -0.0035 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.167066 AX2:N0.068390 Kappa=1.007341;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1h]1.5c[3c] 4.0970 0.0000 -0.0156 0.0545 0.0000 -0.1119 0.0000 0.0000 -0.0740 0.0031 0.0000 -0.0010 0.0246 0.0000 0.0000 0.2164 -0.0430 0.0069 0.0000 0.0000 0.0009 -0.0105 0.0000 0.0000 0.0205 0.0079 Symmetrie: mz KS: X:S(7) Y:C(4) AX2:C0.163021 AX1:S0.044806 Kappa=1.011871;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1h]1c 4.1168 0.0000 0.0539 -0.0058 0.0000 -0.1231 0.0000 0.0000 0.0595 0.0465 0.0000 0.0293 0.0126 0.0000 0.0000 0.2008 -0.0704 0.0125 0.0000 0.0000 0.0112 -0.0150 0.0000 0.0000 0.0078 0.0160 Symmetrie: mz KS: X:C(4) Y:S(1) AX1:C0.172987 AX2:S0.051030 Kappa=1.007062;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1h]1h 4.0501 0.0000 0.0554 0.0063 0.0000 -0.1203 0.0000 0.0000 0.0542 0.0429 0.0000 0.0251 0.0101 0.0000 0.0000 0.2016 -0.0623 0.0148 0.0000 0.0000 0.0077 -0.0214 0.0000 0.0000 0.0015 0.0154 Symmetrie: mz KS: X:C(1) Y:S(7) AX1:C0.174113 AX2:S0.065257 Kappa=1.009580;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-amine !Degree of planarity (1 is planar): 0.990289. 5-C#5s[#5c]#5c[#5c1h]1n 4.1081 0.0000 0.0705 -0.0194 0.0000 -0.1319 0.0000 0.0000 0.0619 -0.0239 0.0000 0.0356 -0.0222 0.0000 0.0000 0.2320 0.0763 0.0081 0.0000 0.0000 0.0081 0.0107 0.0000 0.0000 -0.0135 -0.0105 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.170792 AX2:N0.070066 Kappa=1.008264;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1h]1o 4.0819 0.0000 -0.0921 0.0437 0.0000 -0.1197 0.0000 0.0000 -0.0168 -0.0559 0.0000 -0.0553 0.0168 0.0000 0.0000 0.2560 0.0623 0.0127 0.0000 0.0000 -0.0201 -0.0081 0.0000 0.0000 0.0243 -0.0221 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.174919 AX1:O0.042259 Kappa=1.008714;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methylthio)thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methylthio)thiophene !Degree of planarity (1 is planar): 0.995646. 5-C#5s[#5c]#5c[#5c1h]1s[1c] 3.8727 0.0000 -0.0073 -0.0188 0.0000 0.0681 0.0000 0.0000 -0.0393 0.0048 0.0000 -0.0024 -0.0535 0.0000 0.0000 0.0010 -0.0087 -0.0336 0.0000 0.0000 -0.0123 0.0007 0.0000 0.0000 0.0007 -0.0035 Symmetrie: mz KS: Z:C(4) Y:S(7) AX1:C0.167935 AX2:S0.046622 Kappa=1.019660;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(thiophen-2-yl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(thiophen-2-yl)furan !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5c1h]@5c 4.1026 0.0000 0.0489 -0.0018 0.0000 -0.1208 0.0000 0.0000 0.0568 -0.0476 0.0000 0.0215 -0.0072 0.0000 0.0000 0.2088 0.0679 0.0096 0.0000 0.0000 0.0099 0.0124 0.0000 0.0000 0.0025 -0.0208 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.164973 AX2:C0.099728 Kappa=1.011034;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:53 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylthiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5n1c]1c 4.1169 0.0000 -0.0263 0.0525 0.0000 -0.1068 0.0000 0.0000 -0.0763 -0.0001 0.0000 -0.0003 0.0339 0.0000 0.0000 0.2037 -0.0428 0.0135 0.0000 0.0000 0.0022 -0.0138 0.0000 0.0000 0.0191 0.0116 Symmetrie: mz KS: X:S(7) Y:C(3) AX2:C0.169684 AX1:S0.048580 Kappa=1.008858;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:53 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5n1c]1h 4.0779 0.0000 -0.0258 0.0537 0.0000 -0.1070 0.0000 0.0000 -0.0684 0.0002 0.0000 -0.0014 0.0312 0.0000 0.0000 0.2083 -0.0343 0.0196 0.0000 0.0000 0.0106 -0.0187 0.0000 0.0000 0.0075 0.0010 Symmetrie: mz KS: X:S(5) Y:C(2) AX2:C0.174284 AX1:S0.064406 Kappa=1.007811;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylthiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylthiazol-2-amine !Degree of planarity (1 is planar): 0.999979. 5-C#5s[#5c]#5c[#5n1h]1c 4.1427 0.0000 -0.0331 0.0560 0.0000 -0.0993 0.0000 0.0000 -0.0881 0.0041 0.0000 -0.0068 0.0372 0.0000 0.0000 0.2038 -0.0520 0.0143 0.0000 0.0000 -0.0007 -0.0182 0.0000 0.0000 0.0242 0.0091 Symmetrie: mz KS: X:S(7) Y:C(3) AX2:C0.183828 AX1:S0.032945 Kappa=1.006679;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5c[#5n1h]1h 4.0906 0.0000 -0.0228 0.0529 0.0000 -0.1212 0.0000 0.0000 -0.0709 0.0047 0.0000 0.0003 0.0313 0.0000 0.0000 0.2097 -0.0396 0.0178 0.0000 0.0000 0.0103 -0.0198 0.0000 0.0000 0.0104 0.0017 Symmetrie: mz KS: X:S(3) Y:C(1) AX2:C0.177219 AX1:S0.065787 Kappa=1.006849;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-thiazol-2-yl-guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-thiazol-2-yl-guanidine !Degree of planarity (1 is planar): 0.988022. 5-C#5s[#5c]#5n[#5c]1.5n[1.5c] 4.0719 0.0000 0.0601 -0.0151 0.0000 -0.1438 0.0000 0.0000 0.0656 -0.0737 0.0000 0.0139 -0.0268 0.0000 0.0000 0.2508 0.0397 0.0051 0.0000 0.0000 0.0095 0.0161 0.0000 0.0000 0.0145 -0.0061 Symmetrie: mz KS: X:N(6) Y:N(4) AX1:N0.162511 AX2:N0.095244 Kappa=1.011405;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-amine !Degree of planarity (1 is planar): 0.994965. 5-C#5s[#5c]#5n[#5c]1.5n[1h1h] 4.1077 0.0000 0.0659 0.0299 0.0000 -0.1628 0.0000 0.0000 0.0561 0.0481 0.0000 0.0143 0.0175 0.0000 0.0000 0.2737 -0.0321 0.0089 0.0000 0.0000 0.0092 -0.0073 0.0000 0.0000 -0.0027 0.0038 Symmetrie: mz KS: X:N(3) Y:S(6) AX1:N0.164959 AX2:S0.030953 Kappa=1.009146;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5c]1c 4.0827 0.0000 -0.0198 0.0442 0.0000 -0.1477 0.0000 0.0000 -0.0853 0.0069 0.0000 0.0089 0.0186 0.0000 0.0000 0.2353 -0.0397 0.0143 0.0000 0.0000 0.0035 -0.0196 0.0000 0.0000 0.0088 0.0112 Symmetrie: mz KS: X:S(2) Y:N(6) AX2:N0.164503 AX1:S0.036194 Kappa=1.011248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5c]1h 4.0415 0.0000 -0.0129 0.0533 0.0000 -0.1432 0.0000 0.0000 -0.0800 0.0026 0.0000 0.0071 0.0159 0.0000 0.0000 0.2381 -0.0320 0.0182 0.0000 0.0000 0.0114 -0.0203 0.0000 0.0000 0.0131 0.0078 Symmetrie: mz KS: X:S(3) Y:N(5) AX2:N0.165490 AX1:S0.052832 Kappa=1.009689;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylenethiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenethiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5c]1n 4.0499 0.0000 0.0601 -0.0063 0.0000 -0.1387 0.0000 0.0000 0.0422 -0.0542 0.0000 0.0147 -0.0232 0.0000 0.0000 0.2571 0.0472 0.0188 0.0000 0.0000 0.0044 0.0223 0.0000 0.0000 0.0008 -0.0008 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.158574 AX2:N0.074082 Kappa=1.015654;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5c]1o 4.0786 0.0000 0.0859 -0.0534 0.0000 -0.1553 0.0000 0.0000 0.0550 -0.0166 0.0000 0.0248 -0.0311 0.0000 0.0000 0.2893 0.0236 0.0145 0.0000 0.0000 0.0111 0.0188 0.0000 0.0000 -0.0215 -0.0007 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.172049 AX2:O0.058247 Kappa=1.011094;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1.3.4-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1.3.4-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5n]1c 4.1154 0.0000 -0.0194 0.0575 0.0000 -0.1536 0.0000 0.0000 -0.0864 0.0141 0.0000 0.0061 0.0218 0.0000 0.0000 0.2365 -0.0584 0.0135 0.0000 0.0000 0.0034 -0.0175 0.0000 0.0000 0.0204 0.0280 Symmetrie: mz KS: X:S(6) Y:N(3) AX2:N0.165087 AX1:S0.040854 Kappa=1.010623;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1.3.4-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1.3.4-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5n]1h 4.0590 0.0000 -0.0158 0.0647 0.0000 -0.1447 0.0000 0.0000 -0.0794 0.0069 0.0000 0.0039 0.0195 0.0000 0.0000 0.2401 -0.0418 0.0186 0.0000 0.0000 0.0120 -0.0211 0.0000 0.0000 0.0062 0.0172 Symmetrie: mz KS: X:S(6) Y:N(4) AX2:N0.169413 AX1:S0.056291 Kappa=1.011549;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.4-thiadiazole-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.4-thiadiazole-2-thiol !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#5n[#5n]1s[1h] 4.2048 0.0000 -0.0083 -0.0663 0.0000 -0.1435 0.0000 0.0000 -0.0644 0.0180 0.0000 0.0005 -0.0125 0.0000 0.0000 0.2453 0.0564 0.0113 0.0000 0.0000 0.0038 0.0078 0.0000 0.0000 0.0153 -0.0246 Symmetrie: mz KS: X:S(6) Y:S(1) AX1:S0.043900 AX2:S0.032712 Kappa=1.005003;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c]thiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]#65c[#65c#6c]1h 4.0553 0.0000 0.0489 -0.0001 0.0000 -0.1051 0.0000 0.0000 0.0467 0.0426 0.0000 0.0137 0.0145 0.0000 0.0000 0.1983 -0.0678 0.0165 0.0000 0.0000 0.0032 -0.0231 0.0000 0.0000 0.0025 0.0066 Symmetrie: mz KS: X:C(1) Y:S(3) AX1:C0.154932 AX2:S0.082793 Kappa=1.009683;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylamino-thiophene-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylamino-thiophene-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5c]1.5n[@6c1h]#5c[#5c1.5c] 4.0824 0.0000 -0.0462 0.0400 0.0000 -0.1395 0.0000 0.0000 0.0067 -0.0386 0.0000 -0.0225 0.0078 0.0000 0.0000 0.2437 -0.0215 0.0105 0.0000 0.0000 -0.0107 0.0023 0.0000 0.0000 0.0089 0.0005 Symmetrie: mz KS: X:N(8) Y:C(3) AX2:C0.143727 AX1:N0.099705 Kappa=1.012001;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5n]#5c[#5c1h]1.5c[1.5c1h] 4.1699 0.0000 -0.0162 0.0054 0.0000 -0.1795 0.0000 0.0000 -0.0746 0.0170 0.0000 -0.0060 0.0028 0.0000 0.0000 0.2349 -0.0287 0.0108 0.0000 0.0000 0.0023 0.0000 0.0000 0.0000 0.0374 0.0028 Symmetrie: mz KS: X:S(10) Y:C(6) AX2:C0.135493 AX1:S0.031496 Kappa=1.002834;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisothiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5n]#5c[#5c1h]1c 4.1357 0.0000 0.0455 -0.0096 0.0000 -0.1535 0.0000 0.0000 0.0497 -0.0372 0.0000 0.0277 -0.0167 0.0000 0.0000 0.2014 0.0741 0.0111 0.0000 0.0000 0.0095 0.0129 0.0000 0.0000 0.0143 -0.0139 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.168856 AX2:C0.043703 Kappa=1.005983;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#5n]#5c[#5c1h]1h 4.0151 0.0000 -0.0004 0.0505 0.0000 -0.1751 0.0000 0.0000 -0.0657 0.0046 0.0000 0.0037 0.0239 0.0000 0.0000 0.2115 -0.0231 0.0125 0.0000 0.0000 0.0086 -0.0158 0.0000 0.0000 0.0181 0.0071 Symmetrie: mz KS: X:S(6) Y:C(4) AX2:C0.167029 AX1:S0.092131 Kappa=1.009788;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5c[#65c1c]1h 4.0517 0.0000 -0.0261 0.0612 0.0000 -0.1201 0.0000 0.0000 -0.0689 -0.0162 0.0000 -0.0088 0.0334 0.0000 0.0000 0.2124 -0.0138 0.0184 0.0000 0.0000 0.0073 -0.0194 0.0000 0.0000 0.0085 -0.0006 Symmetrie: mz KS: X:S(4) Y:C(2) AX2:C0.182851 AX1:S0.047064 Kappa=1.008722;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5c[#65c1h]1c 4.1246 0.0000 0.0613 0.0060 0.0000 -0.1365 0.0000 0.0000 0.0674 -0.0495 0.0000 0.0373 -0.0087 0.0000 0.0000 0.2081 0.0595 0.0102 0.0000 0.0000 0.0143 0.0119 0.0000 0.0000 0.0084 -0.0193 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.183652 AX2:C0.045246 Kappa=1.007423;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5c[#65c1h]1h 4.0642 0.0000 0.0617 0.0006 0.0000 -0.1324 0.0000 0.0000 0.0601 0.0452 0.0000 0.0347 0.0064 0.0000 0.0000 0.2064 -0.0575 0.0158 0.0000 0.0000 0.0107 -0.0189 0.0000 0.0000 -0.0011 0.0134 Symmetrie: mz KS: X:C(9) Y:S(7) AX1:C0.185168 AX2:S0.048236 Kappa=1.008066;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzo[d]thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzo[d]thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5n[#65c]1.5n[1c1h] 4.0618 0.0000 0.0665 -0.0140 0.0000 -0.1679 0.0000 0.0000 0.0587 -0.0540 0.0000 0.0139 -0.0099 0.0000 0.0000 0.2708 0.0343 0.0091 0.0000 0.0000 0.0133 0.0031 0.0000 0.0000 -0.0070 0.0175 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.169131 AX2:N0.111858 Kappa=1.013974;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazol-2-amine !Degree of planarity (1 is planar): 0.996407. 5-C#5s[#65c]#5n[#65c]1.5n[1h1h] 4.0898 0.0000 0.0701 -0.0263 0.0000 -0.1725 0.0000 0.0000 0.0632 -0.0539 0.0000 0.0189 -0.0148 0.0000 0.0000 0.2728 0.0281 0.0074 0.0000 0.0000 0.0112 0.0046 0.0000 0.0000 -0.0103 -0.0016 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.173378 AX2:N0.097156 Kappa=1.011012;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5n[#65c]1c 4.0888 0.0000 0.0579 0.0019 0.0000 -0.1631 0.0000 0.0000 0.0620 0.0709 0.0000 0.0192 0.0120 0.0000 0.0000 0.2402 -0.0283 0.0118 0.0000 0.0000 0.0142 -0.0129 0.0000 0.0000 0.0136 0.0193 Symmetrie: mz KS: X:N(3) Y:S(10) AX1:N0.175127 AX2:S0.015515 Kappa=1.011278;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5n[#65c]1h 4.0138 0.0000 0.0609 0.0070 0.0000 -0.1568 0.0000 0.0000 0.0570 0.0635 0.0000 0.0188 0.0119 0.0000 0.0000 0.2373 -0.0288 0.0183 0.0000 0.0000 0.0109 -0.0202 0.0000 0.0000 -0.0009 0.0056 Symmetrie: mz KS: X:N(9) Y:S(7) AX1:N0.176164 AX2:S0.034028 Kappa=1.013258;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-C#5s[#65c]#5n[#65c]@5c 4.0618 0.0000 0.0569 -0.0042 0.0000 -0.1591 0.0000 0.0000 0.0560 -0.0718 0.0000 0.0138 -0.0061 0.0000 0.0000 0.2443 0.0264 0.0097 0.0000 0.0000 0.0097 0.0109 0.0000 0.0000 0.0120 -0.0186 Symmetrie: mz KS: X:N(7) Y:C(2) AX1:N0.168552 AX2:C0.090520 Kappa=1.014422;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#55c[#55c#5c]1h 3.9288 0.0000 0.0511 0.0187 0.0000 -0.1942 0.0000 0.0000 0.0358 0.0104 0.0000 0.0416 0.0018 0.0000 0.0000 0.2125 -0.0699 0.0186 0.0000 0.0000 0.0135 -0.0125 0.0000 0.0000 -0.0029 0.0116 Symmetrie: mz KS: X:C(11) Y:C(1) AX1:C0.187326 AX2:C0.062317 Kappa=1.021536;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/s-indacene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: s-indacene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5c1h]1h 3.9713 0.0000 0.0377 0.0246 0.0000 -0.1878 0.0000 0.0000 0.0166 0.0016 0.0000 0.0222 0.0089 0.0000 0.0000 0.2147 -0.0646 0.0206 0.0000 0.0000 0.0115 -0.0182 0.0000 0.0000 0.0041 0.0017 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.143348 AX2:C0.113123 Kappa=1.017400;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1c]1c 4.0843 0.0000 0.0298 0.0179 0.0000 -0.1209 0.0000 0.0000 0.0078 0.0100 0.0000 0.0309 0.0079 0.0000 0.0000 0.2065 -0.0740 0.0165 0.0000 0.0000 0.0102 -0.0078 0.0000 0.0000 0.0098 0.0142 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.167215 AX2:C0.100519 Kappa=1.014651;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1c]1h 3.9981 0.0000 0.0346 0.0249 0.0000 -0.1175 0.0000 0.0000 0.0058 0.0056 0.0000 0.0256 0.0054 0.0000 0.0000 0.2056 -0.0591 0.0224 0.0000 0.0000 0.0063 -0.0152 0.0000 0.0000 0.0033 0.0046 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.171364 AX2:C0.106261 Kappa=1.017306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1cl]1h 3.9395 0.0000 0.0198 0.0292 0.0000 -0.1151 0.0000 0.0000 -0.0034 0.0135 0.0000 0.0205 0.0057 0.0000 0.0000 0.1988 -0.0667 0.0277 0.0000 0.0000 0.0004 -0.0148 0.0000 0.0000 0.0020 0.0055 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.176667 AX2:C0.105785 Kappa=1.016697;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1f]1h 3.9765 0.0000 0.0237 0.0291 0.0000 -0.1030 0.0000 0.0000 -0.0042 0.0147 0.0000 0.0229 0.0060 0.0000 0.0000 0.1912 -0.0720 0.0250 0.0000 0.0000 0.0015 -0.0121 0.0000 0.0000 0.0013 0.0036 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.182717 AX2:C0.101177 Kappa=1.018603;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-indol-3-yl)-2-oxoacetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-indol-3-yl)-2-oxoacetaldehyde !Degree of planarity (1 is planar): 0.997256. 5-C#65c[#65c#6c]#5c[#5n1h]1.5c[2o1c] 4.0876 0.0000 0.0279 0.0056 0.0000 -0.1103 0.0000 0.0000 -0.0070 0.0098 0.0000 0.0104 -0.0048 0.0000 0.0000 0.2164 -0.0435 0.0206 0.0000 0.0000 0.0047 -0.0147 0.0000 0.0000 0.0307 0.0018 Symmetrie: mz KS: X:C(6) Y:N(7) AX1:C0.154621 Kappa=1.016174;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1h]1.5c[2o1h] 4.1048 0.0000 0.0144 0.0065 0.0000 -0.1290 0.0000 0.0000 -0.0030 0.0230 0.0000 0.0182 -0.0068 0.0000 0.0000 0.2158 -0.0656 0.0174 0.0000 0.0000 0.0069 -0.0131 0.0000 0.0000 0.0162 0.0209 Symmetrie: mz KS: X:C(1) Y:C(8) AX1:C0.159892 AX2:C0.096137 Kappa=1.016084;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylindole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1h]1c 4.0763 0.0000 0.0313 0.0173 0.0000 -0.1300 0.0000 0.0000 0.0118 0.0103 0.0000 0.0307 0.0078 0.0000 0.0000 0.2106 -0.0755 0.0153 0.0000 0.0000 0.0118 -0.0080 0.0000 0.0000 0.0135 0.0122 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.172841 AX2:C0.101114 Kappa=1.014841;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1h]1h 4.0209 0.0000 0.0114 0.0387 0.0000 -0.1280 0.0000 0.0000 -0.0133 0.0033 0.0000 -0.0019 0.0284 0.0000 0.0000 0.2066 -0.0796 0.0206 0.0000 0.0000 0.0021 -0.0186 0.0000 0.0000 0.0071 0.0042 Symmetrie: mz KS: X:C(2) Y:C(9) AX2:C0.174199 AX1:C0.106545 Kappa=1.015594;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1h]@5c 4.0564 0.0000 0.0307 -0.0219 0.0000 -0.1240 0.0000 0.0000 0.0117 -0.0107 0.0000 0.0243 -0.0034 0.0000 0.0000 0.2141 0.0721 0.0150 0.0000 0.0000 0.0130 0.0077 0.0000 0.0000 0.0133 -0.0140 Symmetrie: mz KS: X:C(13) Y:C(8) AX1:C0.164258 AX2:C0.098161 Kappa=1.018287;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5n1o]1h 4.0232 0.0000 0.0249 0.0281 0.0000 -0.0864 0.0000 0.0000 -0.0051 0.0097 0.0000 0.0246 0.0065 0.0000 0.0000 0.1966 -0.0667 0.0250 0.0000 0.0000 0.0033 -0.0155 0.0000 0.0000 0.0031 0.0002 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.172817 AX2:C0.102487 Kappa=1.017289;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2-phenyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2-phenyl-1H-indole !Degree of planarity (1 is planar): 0.995221. 5-C#65c[#65c#6c]#5c[#5n@6c]1c 4.0760 0.0000 0.0254 0.0192 0.0000 -0.1261 0.0000 0.0000 0.0054 0.0114 0.0000 0.0295 0.0095 0.0000 0.0000 0.2054 -0.0744 0.0144 0.0000 0.0000 0.0083 -0.0072 0.0000 0.0000 0.0114 0.0130 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.159886 AX2:C0.104299 Kappa=1.014956;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5o1c]1.5c[2o1h] 4.0731 0.0000 0.0155 0.0017 0.0000 -0.1282 0.0000 0.0000 0.0014 0.0227 0.0000 0.0229 -0.0079 0.0000 0.0000 0.2054 -0.0720 0.0217 0.0000 0.0000 0.0048 -0.0131 0.0000 0.0000 0.0060 0.0205 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.168101 AX2:C0.090573 Kappa=1.018392;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5o1c]1c 4.0806 0.0000 0.0370 0.0106 0.0000 -0.1314 0.0000 0.0000 0.0134 0.0133 0.0000 0.0359 0.0063 0.0000 0.0000 0.2034 -0.0790 0.0161 0.0000 0.0000 0.0114 -0.0052 0.0000 0.0000 0.0072 0.0114 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.181742 AX2:C0.094507 Kappa=1.015251;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5o1c]1h 3.9965 0.0000 0.0406 0.0177 0.0000 -0.1271 0.0000 0.0000 0.0102 0.0085 0.0000 0.0318 0.0052 0.0000 0.0000 0.2024 -0.0645 0.0226 0.0000 0.0000 0.0069 -0.0144 0.0000 0.0000 -0.0014 0.0016 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.185549 AX2:C0.100164 Kappa=1.018070;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5o1h]1c 4.0819 0.0000 0.0535 0.0180 0.0000 -0.1415 0.0000 0.0000 0.0091 0.0194 0.0000 0.0295 0.0060 0.0000 0.0000 0.2019 -0.0964 0.0112 0.0000 0.0000 0.0152 -0.0087 0.0000 0.0000 0.0478 0.0051 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.187205 AX2:C0.087987 Kappa=1.017045;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5o1h]1h 4.0242 0.0000 0.0435 0.0143 0.0000 -0.1414 0.0000 0.0000 0.0159 0.0125 0.0000 0.0341 0.0060 0.0000 0.0000 0.2115 -0.0730 0.0194 0.0000 0.0000 0.0094 -0.0148 0.0000 0.0000 0.0049 -0.0003 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.189180 AX2:C0.099661 Kappa=1.016979;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5s1c]1h 3.9495 0.0000 0.0340 0.0222 0.0000 -0.1370 0.0000 0.0000 0.0161 -0.0064 0.0000 0.0327 0.0059 0.0000 0.0000 0.2180 -0.0286 0.0237 0.0000 0.0000 0.0112 -0.0121 0.0000 0.0000 -0.0050 0.0035 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.183652 AX2:C0.104380 Kappa=1.017207;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5s1h]1c 4.0254 0.0000 0.0304 0.0155 0.0000 -0.1507 0.0000 0.0000 0.0184 0.0025 0.0000 0.0348 0.0077 0.0000 0.0000 0.2233 -0.0449 0.0162 0.0000 0.0000 0.0148 -0.0025 0.0000 0.0000 0.0046 0.0201 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.182851 AX2:C0.096225 Kappa=1.014271;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[#5s1h]1h 3.9584 0.0000 0.0324 0.0225 0.0000 -0.1485 0.0000 0.0000 0.0159 0.0005 0.0000 0.0328 0.0074 0.0000 0.0000 0.2226 -0.0345 0.0223 0.0000 0.0000 0.0124 -0.0124 0.0000 0.0000 0.0002 0.0108 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.185168 AX2:C0.104620 Kappa=1.016598;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(amino(phenyl)methylene)indolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(amino(phenyl)methylene)indolin-2-one !Degree of planarity (1 is planar): 0.978980. 5-C#65c[#65c#6c]#5c[2o#5n]1.5c[1.5n@6c] 4.0911 0.0000 0.0074 0.0027 -0.0026 -0.0876 -0.0068 -0.0021 0.0393 -0.0073 -0.0071 0.0292 -0.0084 -0.0084 0.0168 0.2146 0.0143 0.0213 0.0011 0.0030 0.0019 -0.0051 0.0023 -0.0006 -0.0038 0.0046 Symmetrie: 1 KS: X:C(2) Y:C(7) AX1:C0.167685 AX2:C0.078758 Kappa=1.017275;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((1H-pyrrol-2-yl)methylene)indolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((1H-pyrrol-2-yl)methylene)indolin-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[2o#5n]1.5c[@5c1h] 4.0736 0.0000 0.0197 0.0105 0.0000 -0.1196 0.0000 0.0000 0.0519 -0.0136 0.0000 0.0324 -0.0024 0.0000 0.0000 0.2157 -0.0152 0.0187 0.0000 0.0000 0.0023 -0.0069 0.0000 0.0000 -0.0119 0.0030 Symmetrie: mz KS: X:C(11) Y:C(4) AX1:C0.174186 AX2:C0.079445 Kappa=1.016589;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[2o#5n]1c 4.0410 0.0000 0.0396 -0.0001 0.0000 -0.1889 0.0000 0.0000 0.0486 -0.0249 0.0000 0.0384 0.0059 0.0000 0.0000 0.1938 0.0894 0.0171 0.0000 0.0000 0.0251 -0.0023 0.0000 0.0000 -0.0009 -0.0163 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C0.194024 AX2:C0.061128 Kappa=1.017644;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65c#6c]#5c[2o#5n]1h 3.9614 0.0000 0.0470 0.0123 0.0000 -0.1700 0.0000 0.0000 0.0464 0.0184 0.0000 0.0397 -0.0037 0.0000 0.0000 0.1923 -0.0755 0.0251 0.0000 0.0000 0.0184 -0.0073 0.0000 0.0000 -0.0087 0.0095 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.199767 AX2:C0.021925 Kappa=1.019492;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65n#6c]#5c[#5c1h]1c 4.0853 0.0000 0.0160 0.0313 0.0000 -0.1464 0.0000 0.0000 -0.0107 0.0133 0.0000 0.0102 0.0195 0.0000 0.0000 0.2091 -0.0843 0.0140 0.0000 0.0000 -0.0052 -0.0119 0.0000 0.0000 0.0221 0.0038 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.143154 AX2:C0.134814 Kappa=1.013737;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65n#6c]#5c[#5c1h]1h 4.0282 0.0000 0.0227 0.0367 0.0000 -0.1384 0.0000 0.0000 -0.0112 0.0093 0.0000 0.0069 0.0182 0.0000 0.0000 0.2095 -0.0746 0.0201 0.0000 0.0000 0.0006 -0.0193 0.0000 0.0000 0.0147 -0.0046 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.146523 AX2:C0.139453 Kappa=1.014796;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65n#6c]#5c[#5c1o]1c 4.0682 0.0000 0.0243 0.0195 0.0000 -0.1127 0.0000 0.0000 -0.0036 0.0202 0.0000 0.0161 0.0175 0.0000 0.0000 0.1981 -0.0833 0.0193 0.0000 0.0000 0.0063 -0.0052 0.0000 0.0000 0.0135 0.0068 Symmetrie: mz KS: X:C(5) Y:C(8) AX1:C0.143285 AX2:C0.135860 Kappa=1.016281;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[1.2-f][1.2.4]triazin-6-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[1.2-f][1.2.4]triazin-6-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#65n#6c]#5c[#5c1o]1h 3.9826 0.0000 0.0298 0.0321 0.0000 -0.1089 0.0000 0.0000 -0.0062 0.0162 0.0000 0.0085 0.0137 0.0000 0.0000 0.1941 -0.0740 0.0239 0.0000 0.0000 0.0030 -0.0134 0.0000 0.0000 0.0082 -0.0002 Symmetrie: mz KS: X:C(5) Y:C(8) AX1:C0.145575 AX2:C0.142245 Kappa=1.016656;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#665c#66c]#5c[#65c1h]1h 3.9935 0.0000 0.0542 0.0180 0.0000 -0.1588 0.0000 0.0000 0.0309 0.0164 0.0000 0.0388 0.0031 0.0000 0.0000 0.2185 -0.0529 0.0190 0.0000 0.0000 0.0148 -0.0133 0.0000 0.0000 0.0025 0.0134 Symmetrie: mz KS: X:C(14) Y:C(7) AX1:C0.177751 AX2:C0.072762 Kappa=1.017226;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#665c#6c]#5c[#65c1h]1h 3.9937 0.0000 -0.0044 0.0540 0.0000 -0.1586 0.0000 0.0000 -0.0361 -0.0082 0.0000 -0.0114 0.0391 0.0000 0.0000 0.2125 -0.0719 0.0186 0.0000 0.0000 -0.0045 -0.0206 0.0000 0.0000 0.0095 -0.0024 Symmetrie: mz KS: X:C(7) Y:C(17) AX2:C0.180203 AX1:C0.070909 Kappa=1.017220;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#6n#65c]#5c[#5c1h]1h 3.9957 0.0000 0.0392 0.0223 0.0000 -0.1101 0.0000 0.0000 0.0081 0.0150 0.0000 0.0261 0.0041 0.0000 0.0000 0.1929 -0.0837 0.0212 0.0000 0.0000 0.0067 -0.0114 0.0000 0.0000 0.0170 -0.0094 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.172862 AX2:C0.089195 Kappa=1.018247;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#6n#65c]#5c[#5n1h]1h 3.9949 0.0000 0.0340 0.0246 0.0000 -0.1292 0.0000 0.0000 0.0075 0.0083 0.0000 0.0252 0.0058 0.0000 0.0000 0.2100 -0.0709 0.0205 0.0000 0.0000 0.0095 -0.0158 0.0000 0.0000 0.0114 0.0168 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.171257 AX2:C0.112001 Kappa=1.016415;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-C#65c[#6n#65c]#5c[#5o1h]1h 4.0209 0.0000 0.0426 0.0211 0.0000 -0.1448 0.0000 0.0000 0.0132 0.0149 0.0000 0.0332 0.0049 0.0000 0.0000 0.2080 -0.0721 0.0204 0.0000 0.0000 0.0106 -0.0108 0.0000 0.0000 0.0082 0.0080 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.189327 AX2:C0.100210 Kappa=1.016367;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65n[#65c#6c]#5c[#5c1o]1h 3.9459 0.0000 -0.0332 0.0469 0.0000 -0.0617 0.0000 0.0000 -0.0647 0.0063 0.0000 -0.0149 0.0210 0.0000 0.0000 0.2104 -0.0577 0.0280 0.0000 0.0000 -0.0013 -0.0150 0.0000 0.0000 0.0177 -0.0082 Symmetrie: mz KS: X:N(4) Y:C(8) AX2:C0.148958 AX1:N0.099321 Kappa=1.021046;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 5-C#65n[#6n#65c]#5c[#5c1h]1h 3.8943 0.0000 -0.0420 0.0407 0.0000 -0.1119 0.0000 0.0000 -0.0778 0.0070 0.0000 -0.0108 0.0253 0.0000 0.0000 0.2154 -0.0575 0.0237 0.0000 0.0000 -0.0061 -0.0172 0.0000 0.0000 0.0217 -0.0168 Symmetrie: mz KS: X:N(3) Y:C(1) AX2:C0.147370 AX1:N0.113192 Kappa=1.023317;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[1.2-f][1.2.4]triazin-6-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[1.2-f][1.2.4]triazin-6-ol !Degree of planarity (1 is planar): 1.000000. 5-C#65n[#6n#65c]#5c[#5c1o]1h 3.9041 0.0000 -0.0367 0.0439 0.0000 -0.0759 0.0000 0.0000 -0.0642 0.0139 0.0000 -0.0124 0.0214 0.0000 0.0000 0.2036 -0.0563 0.0287 0.0000 0.0000 -0.0050 -0.0108 0.0000 0.0000 0.0141 -0.0066 Symmetrie: mz KS: X:N(4) Y:C(8) AX2:C0.141842 AX1:N0.110107 Kappa=1.020493;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azulene !Degree of planarity (1 is planar): 1.000000. 5-C#75c[#75c#7c]#5c[#5c1h]1h 4.0162 0.0000 0.0262 0.0325 0.0000 -0.1414 0.0000 0.0000 -0.0059 -0.0032 0.0000 0.0111 0.0184 0.0000 0.0000 0.2139 -0.0675 0.0187 0.0000 0.0000 0.0021 -0.0171 0.0000 0.0000 0.0108 -0.0019 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.139552 AX1:C0.137470 Kappa=1.016459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyclopentaheptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyclopentaheptalene !Degree of planarity (1 is planar): 1.000000. 5-C#75c[#775c#7c]#5c[#75c1h]1h 3.9901 0.0000 0.0362 0.0324 0.0000 -0.1644 0.0000 0.0000 0.0223 0.0002 0.0000 0.0260 0.0126 0.0000 0.0000 0.2194 -0.0601 0.0175 0.0000 0.0000 0.0104 -0.0131 0.0000 0.0000 -0.0010 0.0100 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.167159 AX2:C0.117726 Kappa=1.018538;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dien-1-ylidenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dien-1-ylidenehydrazine !Degree of planarity (1 is planar): 0.999926. 5-C1.5n[1.5n]#5c[#5c1h]#5c[#5c1h] 4.0534 0.0000 0.0000 0.0000 0.0052 0.1053 0.0000 0.0000 -0.1047 0.0000 0.1939 0.0000 0.0000 0.1765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0000 0.0071 0.0000 Symmetrie: mm2 KS: Z:N(6) Y:C(1) AX1:N0.168296 AX2:C0.075411 Kappa=1.020360;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-3-methyl-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-3-methyl-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1.5n]#5c[2o#5n]#5c[#5n1c] 4.0669 0.0000 0.0041 0.0045 0.0000 -0.1131 0.0000 0.0000 0.0373 -0.0211 0.0000 0.0207 0.0054 0.0000 0.0000 0.2392 -0.0071 0.0252 0.0000 0.0000 0.0044 -0.0027 0.0000 0.0000 -0.0038 0.0036 Symmetrie: mz KS: X:N(7) Y:C(2) AX1:N0.162082 AX2:C0.091257 Kappa=1.021925;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1.5n]#5c[2o#5n]#5c[#5n1h] 4.0826 0.0000 -0.0004 0.0030 0.0000 -0.1165 0.0000 0.0000 0.0346 -0.0253 0.0000 0.0184 0.0072 0.0000 0.0000 0.2448 -0.0101 0.0233 0.0000 0.0000 0.0027 -0.0035 0.0000 0.0000 -0.0093 -0.0032 Symmetrie: mz KS: X:N(7) Y:C(5) AX1:N0.160233 AX2:C0.100144 Kappa=1.021724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydrazono-1H-indene-1.2(3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydrazono-1H-indene-1.2(3H)-dione !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1.5n]#65c[#65c#6c]#5c[2o#5c] 4.0871 0.0000 0.0000 0.0000 0.0055 0.0870 0.0000 0.0000 -0.0837 0.0000 0.1998 0.0000 0.0000 0.1735 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0158 0.0000 Symmetrie: mm2 KS: Z:N(8) Y:C(6) AX1:N0.163697 AX2:C0.073717 Kappa=1.022952;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminocyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminocyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1h1h]#5c[#5c1h]#5c[#5c1h] 3.9895 0.0000 0.0000 0.0000 -0.0523 0.0937 0.0000 0.0000 -0.1665 0.0000 0.2301 0.0000 0.0000 0.1321 0.0000 0.0000 0.0000 0.0173 0.0000 0.0000 0.0184 0.0000 0.0000 0.0000 0.0091 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(3) AX2:C0.180943 AX1:N0.113817 Kappa=1.016981;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1h1h]#65c[#65c#6c]#5c[2o#5n] 4.0391 0.0000 -0.0400 0.0037 0.0000 -0.2441 0.0000 0.0000 0.0016 -0.0380 0.0000 -0.0034 0.0186 0.0000 0.0000 0.2325 0.0764 0.0112 0.0000 0.0000 0.0097 -0.0193 0.0000 0.0000 0.0212 -0.0152 Symmetrie: mz KS: X:N(4) Y:C(5) AX2:C0.156368 AX1:N0.153358 Kappa=1.018006;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienoneoxime/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienoneoxime !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1o]#5c[#5c1h]#5c[#5c1h] 4.0273 0.0000 0.0000 0.0000 0.0187 0.1288 0.0000 0.0000 -0.1240 0.0000 0.1894 0.0000 0.0000 0.1815 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0081 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(7) AX1:N0.180890 AX2:C0.070057 Kappa=1.022428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1E.3E)-1.3-bis(hydroxyimino)-1H-inden-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1E.3E)-1.3-bis(hydroxyimino)-1H-inden-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C1.5n[1o]#65c[#65c#6c]#5c[2o#5c] 4.0724 0.0000 0.0313 -0.0011 0.0000 -0.1524 0.0000 0.0000 0.0490 -0.0197 0.0000 0.0314 0.0006 0.0000 0.0000 0.2472 -0.0258 0.0179 0.0000 0.0000 0.0080 -0.0042 0.0000 0.0000 0.0018 -0.0007 Symmetrie: mz KS: X:N(4) Y:C(8) AX1:N0.182678 AX2:C0.071829 Kappa=1.023068;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylcyclopenta-2.4-dienethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylcyclopenta-2.4-dienethione !Degree of planarity (1 is planar): 0.999999. 5-C1.5s[1c1c]#5c[#5c1h]#5c[#5c1h] 4.1333 0.0000 0.0000 0.0000 -0.0722 -0.0347 0.0000 0.0000 -0.0655 0.0000 0.1552 0.0000 0.0000 0.1500 0.0000 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0000 -0.0044 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(8) AX2:C0.109135 AX1:S0.096779 Kappa=1.007551;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-dimethylsulfuranylidene-indan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-dimethylsulfuranylidene-indan !Degree of planarity (1 is planar): 1.000000. 5-C1.5s[1c1c]#5c[2o#65c]#5c[2o#65c] 4.2072 0.0000 0.0000 0.0000 -0.0593 -0.0473 0.0000 0.0000 -0.0344 0.0000 0.1654 0.0000 0.0000 0.1344 0.0000 0.0000 0.0000 0.0051 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0231 0.0000 Symmetrie: mm2 KS: Z:S(12) Y:C(2) AX2:C0.088901 AX1:S0.087606 Kappa=1.008982;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-dimethyl-5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-dimethyl-5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1c]#5c[#5c1c] 4.0727 0.0000 0.0000 0.0000 0.0241 0.1489 0.0000 0.0000 -0.1225 0.0000 0.1659 0.0000 0.0000 0.1834 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0214 0.0000 0.0000 0.0000 0.0068 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(3) AX1:C0.202810 AX2:C0.056548 Kappa=1.014100;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1c]#5c[#5c1h] 4.0720 0.0000 0.0215 0.0006 0.0000 -0.1874 0.0000 0.0000 0.0623 -0.0037 0.0000 0.0479 -0.0015 0.0000 0.0000 0.2294 -0.0007 0.0073 0.0000 0.0000 0.0071 -0.0004 0.0000 0.0000 -0.0322 -0.0008 Symmetrie: mz KS: X:C(1) Y:C(7) AX1:C0.201871 AX2:C0.067796 Kappa=1.013948;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1h]#5c[#5c1h] 4.0759 0.0000 0.0000 0.0000 0.0194 0.1518 0.0000 0.0000 -0.1253 0.0000 0.1695 0.0000 0.0000 0.1857 0.0000 0.0000 0.0000 -0.0298 0.0000 0.0000 -0.0243 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(6) AX1:C0.200770 AX2:C0.069003 Kappa=1.013540;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienamine !Degree of planarity (1 is planar): 0.998906. 5-C2c#5c[#5c1n]#5c[#5c1h] 4.0550 0.0000 0.0000 0.0000 0.0267 0.1519 0.0000 0.0000 -0.1187 0.0000 0.1611 0.0000 0.0000 0.1831 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.0234 0.0000 0.0000 0.0000 0.0072 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(3) AX1:C0.203786 AX2:C0.069669 Kappa=1.014950;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-5-methylenecyclopenta-1.3-dienol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-5-methylenecyclopenta-1.3-dienol !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1o]#5c[#5c1c] 4.0339 0.0000 0.0000 0.0000 0.0298 0.1508 0.0000 0.0000 -0.1107 0.0000 0.1566 0.0000 0.0000 0.1797 0.0000 0.0000 0.0000 -0.0237 0.0000 0.0000 -0.0200 0.0000 0.0000 0.0000 0.0102 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(7) AX1:C0.204820 AX2:C0.060499 Kappa=1.016675;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-dienol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-dienol !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1o]#5c[#5c1h] 4.0362 0.0000 0.0000 0.0000 0.0284 0.1525 0.0000 0.0000 -0.1115 0.0000 0.1581 0.0000 0.0000 0.1809 0.0000 0.0000 0.0000 -0.0243 0.0000 0.0000 -0.0211 0.0000 0.0000 0.0000 0.0084 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(3) AX1:C0.203967 AX2:C0.070573 Kappa=1.016130;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:54 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylenecyclopenta-1.3-diene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylenecyclopenta-1.3-diene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[#5c1o]#5c[#5c1o] 4.0059 0.0000 0.0000 0.0000 0.0365 0.1522 0.0000 0.0000 -0.1006 0.0000 0.1487 0.0000 0.0000 0.1779 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0181 0.0000 0.0000 0.0000 0.0132 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(7) AX1:C0.207100 AX2:C0.063500 Kappa=1.018707;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:54 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3-(propan-2-ylidene)furan-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3-(propan-2-ylidene)furan-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[2o#5o]#5c[#5c1c] 4.0554 0.0000 0.0304 0.0064 0.0000 -0.1246 0.0000 0.0000 0.0654 -0.0184 0.0000 0.0421 0.0045 0.0000 0.0000 0.2039 0.0385 0.0185 0.0000 0.0000 0.0113 -0.0088 0.0000 0.0000 -0.0111 -0.0098 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.184360 AX2:C0.070899 Kappa=1.017143;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylenefuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylenefuran-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2c#5c[2o#5o]#5c[#5c1h] 4.0448 0.0000 0.0435 0.0107 0.0000 -0.1599 0.0000 0.0000 0.0783 -0.0237 0.0000 0.0480 0.0050 0.0000 0.0000 0.2086 0.0360 0.0131 0.0000 0.0000 0.0154 -0.0101 0.0000 0.0000 -0.0134 -0.0103 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.203967 AX2:C0.088687 Kappa=1.016364;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-2-methylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-2-methylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-C2c#5n[#5c]#5c[#5c1c] 4.0700 0.0000 -0.0242 -0.0164 0.0000 -0.1734 0.0000 0.0000 -0.0430 0.0663 0.0000 -0.0423 -0.0386 0.0000 0.0000 0.2473 -0.0415 0.0122 0.0000 0.0000 -0.0088 0.0070 0.0000 0.0000 0.0362 0.0174 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.064916 AX1:N0.043992 Kappa=1.014897;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. 5-C2c#5n[#5n]#5c[#5c1c] 4.0551 0.0000 -0.0014 -0.0083 0.0000 -0.1695 0.0000 0.0000 0.0562 0.0047 0.0000 0.0425 -0.0038 0.0000 0.0000 0.2530 0.0304 0.0185 0.0000 0.0000 -0.0002 0.0041 0.0000 0.0000 -0.0348 -0.0022 Symmetrie: mz KS: X:C(6) Y:N(1) AX1:C0.187057 AX2:N0.065395 Kappa=1.021224;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-4-phenylfuran-2(5H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-4-phenylfuran-2(5H)-one !Degree of planarity (1 is planar): 0.996253. 5-C2c#5o[#5c]#5c[#5c@6c] 4.0133 0.0000 0.0610 -0.0486 0.0000 -0.1460 0.0000 0.0000 0.1106 0.0498 0.0000 0.0665 -0.0291 0.0000 0.0000 0.2524 -0.0241 0.0102 0.0000 0.0000 0.0152 0.0048 0.0000 0.0000 -0.0561 0.0338 Symmetrie: mz KS: X:C(1) Y:O(11) AX1:C0.207957 AX2:O0.023266 Kappa=1.017972;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyleneindolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyleneindolin-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2c#65c[#65c#6c]#5c[2o#5n] 4.0587 0.0000 0.0404 0.0067 0.0000 -0.1612 0.0000 0.0000 0.0729 -0.0148 0.0000 0.0512 0.0024 0.0000 0.0000 0.2134 0.0319 0.0148 0.0000 0.0000 0.0118 -0.0076 0.0000 0.0000 -0.0185 -0.0082 Symmetrie: mz KS: X:C(11) Y:C(4) AX1:C0.207180 AX2:C0.077012 Kappa=1.016552;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienimine !Degree of planarity (1 is planar): 1.000000. 5-C2n#5c[#5c1h]#5c[#5c1h] 4.0462 0.0000 0.0318 -0.0040 0.0000 -0.2148 0.0000 0.0000 0.0747 -0.0119 0.0000 0.0430 -0.0043 0.0000 0.0000 0.2507 -0.0256 0.0045 0.0000 0.0000 0.0123 -0.0007 0.0000 0.0000 -0.0390 0.0185 Symmetrie: mz KS: X:N(1) Y:C(6) AX1:N0.189632 AX2:C0.054539 Kappa=1.017313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-C2n#5c[#5n1c]#5c[#5n1c] 4.0461 0.0000 0.0368 -0.0056 0.0000 -0.2083 0.0000 0.0000 0.0810 -0.0128 0.0000 0.0444 -0.0045 0.0000 0.0000 0.2416 -0.0269 0.0122 0.0000 0.0000 0.0144 -0.0014 0.0000 0.0000 -0.0383 0.0200 Symmetrie: mz KS: X:N(1) Y:C(7) AX1:N0.197472 AX2:C0.048088 Kappa=1.019513;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-C2n#5c[#5n1c]#5c[#5n1h] 4.0476 0.0000 0.0371 -0.0037 0.0000 -0.2075 0.0000 0.0000 0.0829 -0.0167 0.0000 0.0443 -0.0056 0.0000 0.0000 0.2429 -0.0251 0.0118 0.0000 0.0000 0.0136 -0.0026 0.0000 0.0000 -0.0403 0.0208 Symmetrie: mz KS: X:N(1) Y:C(7) AX1:N0.196925 AX2:C0.059459 Kappa=1.019173;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-C2n#5c[#5n1h]#5c[#5n1h] 4.0491 0.0000 0.0361 -0.0059 0.0000 -0.2071 0.0000 0.0000 0.0859 -0.0144 0.0000 0.0445 -0.0047 0.0000 0.0000 0.2435 -0.0276 0.0116 0.0000 0.0000 0.0130 -0.0012 0.0000 0.0000 -0.0420 0.0208 Symmetrie: mz KS: X:N(1) Y:C(6) AX1:N0.196290 AX2:C0.057567 Kappa=1.018815;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-imino-1-phenyl-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-imino-1-phenyl-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2n#5c[2o#5n]#5c[#5n1h] 4.0676 0.0000 0.0510 -0.0096 0.0000 -0.2023 0.0000 0.0000 0.0827 -0.0248 0.0000 0.0460 0.0040 0.0000 0.0000 0.2474 0.0070 0.0183 0.0000 0.0000 0.0165 -0.0131 0.0000 0.0000 -0.0306 -0.0044 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.199990 AX2:C0.078986 Kappa=1.018607;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-3H-pyrazol-3-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-3H-pyrazol-3-imine !Degree of planarity (1 is planar): 1.000000. 5-C2n#5n[#5n]#5c[#5c1h] 4.0760 0.0000 0.0320 0.0096 0.0000 -0.1953 0.0000 0.0000 0.1017 -0.0427 0.0000 0.0482 0.0102 0.0000 0.0000 0.2639 0.0179 0.0137 0.0000 0.0000 0.0158 -0.0152 0.0000 0.0000 -0.0516 -0.0143 Symmetrie: mz KS: X:N(7) Y:C(5) AX1:N0.200154 AX2:C0.080425 Kappa=1.018344;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 5-C2o#5c[#5c1h]#5c[#5c1h] 3.9783 0.0000 0.0000 0.0000 0.0439 0.2158 0.0000 0.0000 -0.1622 0.0000 0.2192 0.0000 0.0000 0.1880 0.0000 0.0000 0.0000 -0.0427 0.0000 0.0000 -0.0382 0.0000 0.0000 0.0000 0.0051 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(6) AX1:O0.192140 AX2:C0.031957 Kappa=1.021321;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1E.3E)-1.3-bis(hydroxyimino)-1H-inden-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1E.3E)-1.3-bis(hydroxyimino)-1H-inden-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5c[1.5n#65c]#5c[1.5n#65c] 3.9654 0.0000 0.0000 0.0000 0.0393 0.1995 0.0000 0.0000 -0.1602 0.0000 0.2226 0.0000 0.0000 0.1828 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 -0.0348 0.0000 0.0000 0.0000 0.0076 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(6) AX1:O0.180956 AX2:C0.051298 Kappa=1.023068;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydrazono-1H-indene-1.2(3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydrazono-1H-indene-1.2(3H)-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5c[2o#65c]#5c[1.5n#65c] 3.9862 0.0000 -0.0127 -0.0297 0.0000 -0.2455 0.0000 0.0000 -0.0102 0.0776 0.0000 -0.0061 -0.0137 0.0000 0.0000 0.2519 -0.0901 0.0211 0.0000 0.0000 0.0083 0.0058 0.0000 0.0000 0.0261 0.0169 Symmetrie: mz KS: X:C(7) Y:C(12) AX1:C0.073129 AX2:C-0.020917 Kappa=1.024185;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoindoline-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoindoline-1.3-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5c1c]#65c[#65c#6c] 3.9799 0.0000 0.0629 -0.0241 0.0000 -0.2341 0.0000 0.0000 0.1055 0.0244 0.0000 0.0136 -0.0034 0.0000 0.0000 0.2822 -0.0071 0.0147 0.0000 0.0000 0.0087 -0.0017 0.0000 0.0000 -0.0596 0.0159 Symmetrie: mz KS: X:O(12) Y:N(2) AX1:O0.191018 AX2:N0.065856 Kappa=1.019965;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5c1h]#5c[#5c1.5c] 3.9485 0.0000 0.0281 -0.0343 0.0000 -0.2132 0.0000 0.0000 0.0826 0.0253 0.0000 0.0001 -0.0055 0.0000 0.0000 0.2753 -0.0248 0.0137 0.0000 0.0000 0.0022 0.0016 0.0000 0.0000 -0.0611 0.0090 Symmetrie: mz KS: X:O(13) Y:N(10) AX1:O0.161821 AX2:N0.087383 Kappa=1.020967;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrrole-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrrole-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5c1h]#5c[#5c1h] 4.0006 0.0000 0.0641 -0.0230 0.0000 -0.2378 0.0000 0.0000 0.1103 0.0206 0.0000 0.0167 -0.0038 0.0000 0.0000 0.2833 -0.0045 0.0128 0.0000 0.0000 0.0072 -0.0018 0.0000 0.0000 -0.0707 0.0131 Symmetrie: mz KS: X:O(4) Y:N(5) AX1:O0.194191 AX2:N0.071166 Kappa=1.017564;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6H-pyrrolo[3.4-b]pyrazine-5.7-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6H-pyrrolo[3.4-b]pyrazine-5.7-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5c1h]#65c[#6n#65c] 3.9193 0.0000 0.0761 -0.0251 0.0000 -0.2336 0.0000 0.0000 0.1162 0.0258 0.0000 0.0162 -0.0027 0.0000 0.0000 0.2759 -0.0090 0.0171 0.0000 0.0000 0.0039 -0.0053 0.0000 0.0000 -0.0632 0.0076 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.198829 AX2:N0.064156 Kappa=1.024773;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5c]#5c[#5c1h] 3.9797 0.0000 0.0545 -0.0141 0.0000 -0.2478 0.0000 0.0000 0.1222 0.0082 0.0000 0.0257 -0.0120 0.0000 0.0000 0.2763 -0.0030 0.0190 0.0000 0.0000 0.0083 0.0088 0.0000 0.0000 -0.0612 0.0096 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.202922 AX2:N0.006674 Kappa=1.022505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4phenyl-2.4-dihydro-3H-1.2.4-triazol-3-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4phenyl-2.4-dihydro-3H-1.2.4-triazol-3-one !Degree of planarity (1 is planar): 0.999945. 5-C2o#5n[#5n1c]#5n[#5c@6c] 3.9471 0.0000 0.0767 0.0233 0.0000 -0.1907 0.0000 0.0000 0.1174 -0.0193 0.0000 -0.0007 0.0027 0.0000 0.0000 0.2779 -0.0023 0.0188 0.0000 0.0000 0.0069 -0.0040 0.0000 0.0000 -0.0859 0.0109 Symmetrie: mz KS: X:O(12) Y:N(9) AX1:O0.200442 AX2:N0.095835 Kappa=1.025038;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5n1h]#5c[1.5n#5c] 3.9790 0.0000 0.0394 -0.0292 0.0000 -0.2164 0.0000 0.0000 0.0879 0.0153 0.0000 0.0013 0.0003 0.0000 0.0000 0.2743 0.0020 0.0141 0.0000 0.0000 0.0013 -0.0017 0.0000 0.0000 -0.0626 -0.0100 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.168265 AX2:N0.097258 Kappa=1.019845;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-2H-1.2.4-triazol-3(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-2H-1.2.4-triazol-3(4H)-one !Degree of planarity (1 is planar): 0.999935. 5-C2o#5n[#5n1h]#5n[#5c@6c] 3.9227 0.0000 -0.0358 -0.0698 0.0000 -0.1928 0.0000 0.0000 -0.0063 0.1205 0.0000 0.0007 -0.0041 0.0000 0.0000 0.2358 -0.1179 0.0152 0.0000 0.0000 0.0039 0.0059 0.0000 0.0000 0.0777 0.0382 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.091228 AX2:N0.050715 Kappa=1.024060;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-imino-1-phenyl-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-imino-1-phenyl-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#5n@6c]#5c[2n#5c] 3.9618 0.0000 0.0000 0.0000 0.0556 0.2010 0.0000 0.0000 -0.1287 0.0000 0.2251 0.0000 0.0000 0.1782 0.0000 0.0000 0.0000 -0.0514 0.0000 0.0000 -0.0594 0.0000 0.0000 0.0000 0.0060 0.0000 Symmetrie: mm2 KS: Z:O(13) Y:N(5) AX1:O0.188507 AX2:N0.083124 Kappa=1.024693;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((1H-pyrrol-2-yl)methylene)indolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((1H-pyrrol-2-yl)methylene)indolin-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c1h]#5c[#65c1.5c] 3.9535 0.0000 -0.0478 -0.0118 0.0000 -0.2222 0.0000 0.0000 -0.0594 0.0711 0.0000 -0.0053 0.0026 0.0000 0.0000 0.2685 -0.0690 0.0126 0.0000 0.0000 -0.0026 0.0035 0.0000 0.0000 0.0454 0.0327 Symmetrie: mz KS: X:N(7) Y:C(9) AX1:N0.086080 AX2:C0.055970 Kappa=1.020031;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyleneindolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyleneindolin-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c1h]#5c[2c#65c] 3.9607 0.0000 0.0624 -0.0265 0.0000 -0.2301 0.0000 0.0000 0.1071 0.0210 0.0000 0.0120 -0.0012 0.0000 0.0000 0.2719 -0.0014 0.0126 0.0000 0.0000 0.0029 -0.0050 0.0000 0.0000 -0.0669 0.0037 Symmetrie: mz KS: X:O(1) Y:N(10) AX1:O0.188474 AX2:N0.078768 Kappa=1.021650;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isatine_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isatine !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c1h]#5c[2o#65c] 3.9780 0.0000 0.0714 -0.0264 0.0000 -0.2302 0.0000 0.0000 0.1155 0.0151 0.0000 0.0137 -0.0003 0.0000 0.0000 0.2647 0.0105 0.0184 0.0000 0.0000 0.0056 -0.0111 0.0000 0.0000 -0.0598 0.0010 Symmetrie: mz KS: X:O(10) Y:N(11) AX1:O0.197621 AX2:N0.082623 Kappa=1.022727;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purine-2.6.8(3H.7H.9H)-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purine-2.6.8(3H.7H.9H)-trione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c1h]#5n[#65c1h] 3.9537 0.0000 0.0806 0.0171 0.0000 -0.1983 0.0000 0.0000 0.1239 -0.0259 0.0000 0.0067 0.0064 0.0000 0.0000 0.2718 0.0217 0.0125 0.0000 0.0000 -0.0030 -0.0060 0.0000 0.0000 -0.0996 -0.0149 Symmetrie: mz KS: X:O(1) Y:N(4) AX1:O0.190804 AX2:N0.087882 Kappa=1.019562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c]#5c[#65c1c] 3.9813 0.0000 0.0465 -0.0027 0.0000 -0.2469 0.0000 0.0000 0.1128 -0.0148 0.0000 0.0220 -0.0067 0.0000 0.0000 0.2792 0.0195 0.0176 0.0000 0.0000 0.0049 0.0011 0.0000 0.0000 -0.0552 -0.0044 Symmetrie: mz KS: X:O(1) Y:N(11) AX1:O0.196571 AX2:N0.043832 Kappa=1.022195;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c]#5c[#65c1h] 3.9846 0.0000 0.0487 -0.0078 0.0000 -0.2482 0.0000 0.0000 0.1161 -0.0028 0.0000 0.0233 -0.0092 0.0000 0.0000 0.2819 0.0073 0.0176 0.0000 0.0000 0.0044 0.0052 0.0000 0.0000 -0.0588 0.0029 Symmetrie: mz KS: X:O(1) Y:N(10) AX1:O0.198241 AX2:N0.028172 Kappa=1.021781;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c]#5c[1.5n#65c] 3.9583 0.0000 0.0308 0.0335 0.0000 -0.2210 0.0000 0.0000 0.1235 -0.0730 0.0000 0.0050 0.0100 0.0000 0.0000 0.2544 0.0701 0.0138 0.0000 0.0000 0.0069 -0.0167 0.0000 0.0000 -0.0471 -0.0331 Symmetrie: mz KS: X:O(1) Y:N(11) AX1:O0.182270 AX2:N0.113256 Kappa=1.022879;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5n[#65c]#5c[2o#65c] 3.9698 0.0000 0.0286 0.0201 0.0000 -0.2348 0.0000 0.0000 0.1147 -0.0604 0.0000 0.0108 0.0091 0.0000 0.0000 0.2614 0.0686 0.0160 0.0000 0.0000 0.0069 -0.0122 0.0000 0.0000 -0.0492 -0.0316 Symmetrie: mz KS: X:O(1) Y:N(11) AX1:O0.184477 AX2:N0.102083 Kappa=1.022735;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one !Degree of planarity (1 is planar): 0.998075. 5-C2o#5o[#5c]#5c[#5c1.5c] 4.0464 0.0000 0.1083 -0.0705 0.0000 -0.2765 0.0000 0.0000 0.1627 0.0557 0.0000 0.0078 -0.0141 0.0000 0.0000 0.3557 -0.0309 0.0349 0.0000 0.0000 -0.0120 0.0088 0.0000 0.0000 -0.0623 0.0286 Symmetrie: mz KS: X:O(1) Y:O(7) AX1:O0.199812 AX2:O0.014410 Kappa=1.012791;=0.897364;=0.897364;=0.897364;=0.897364;=0.897364; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuran-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuran-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#5c]#5c[#5c1c] 3.9512 0.0000 0.0765 -0.0533 0.0000 -0.2332 0.0000 0.0000 0.1365 0.0433 0.0000 0.0204 -0.0134 0.0000 0.0000 0.2793 -0.0157 0.0157 0.0000 0.0000 0.0063 0.0075 0.0000 0.0000 -0.0773 0.0201 Symmetrie: mz KS: X:O(1) Y:O(7) AX1:O0.207289 AX2:O0.017451 Kappa=1.022670;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#5c]#5c[#5c1h] 3.9416 0.0000 0.0810 -0.0532 0.0000 -0.2313 0.0000 0.0000 0.1390 0.0461 0.0000 0.0204 -0.0126 0.0000 0.0000 0.2794 -0.0227 0.0167 0.0000 0.0000 0.0059 0.0086 0.0000 0.0000 -0.0731 0.0266 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.209230 AX2:O0.009580 Kappa=1.023027;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylenefuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylenefuran-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#5c]#5c[2c#5c] 3.9325 0.0000 0.0771 -0.0581 0.0000 -0.2258 0.0000 0.0000 0.1343 0.0514 0.0000 0.0204 -0.0112 0.0000 0.0000 0.2748 -0.0266 0.0192 0.0000 0.0000 -0.0021 0.0066 0.0000 0.0000 -0.0772 0.0274 Symmetrie: mz KS: X:O(7) Y:O(5) AX1:O0.206494 AX2:O0.006083 Kappa=1.024488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.3.4-oxadiazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#5c]#5n[#5n@6c] 3.8967 0.0000 0.0937 0.0398 0.0000 -0.1910 0.0000 0.0000 0.1456 -0.0350 0.0000 0.0115 0.0107 0.0000 0.0000 0.2686 0.0279 0.0201 0.0000 0.0000 0.0039 -0.0118 0.0000 0.0000 -0.1028 -0.0243 Symmetrie: mz KS: X:O(1) Y:N(6) AX1:O0.202422 AX2:N0.086399 Kappa=1.028407;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylbenzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylbenzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#65c]#5n[#65c1c] 3.9242 0.0000 0.0860 0.0388 0.0000 -0.2030 0.0000 0.0000 0.1381 -0.0317 0.0000 0.0134 0.0115 0.0000 0.0000 0.2819 0.0166 0.0142 0.0000 0.0000 0.0020 -0.0123 0.0000 0.0000 -0.1058 -0.0157 Symmetrie: mz KS: X:O(1) Y:N(10) AX1:O0.200207 AX2:N0.083322 Kappa=1.024902;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#5o[#65c]#5n[#65c1h] 3.9227 0.0000 0.0912 0.0359 0.0000 -0.2067 0.0000 0.0000 0.1421 -0.0300 0.0000 0.0168 0.0102 0.0000 0.0000 0.2811 0.0174 0.0129 0.0000 0.0000 -0.0007 -0.0126 0.0000 0.0000 -0.1114 -0.0183 Symmetrie: mz KS: X:O(1) Y:N(10) AX1:O0.202949 AX2:N0.084463 Kappa=1.024143;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-dimethylsulfuranylidene-indan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-dimethylsulfuranylidene-indan !Degree of planarity (1 is planar): 1.000000. 5-C2o#65c[#65c#6c]#5c[1.5s#5c] 3.9515 0.0000 0.0346 0.0046 0.0000 -0.2366 0.0000 0.0000 0.0805 -0.0102 0.0000 0.0075 0.0113 0.0000 0.0000 0.2658 0.0154 0.0125 0.0000 0.0000 0.0034 -0.0095 0.0000 0.0000 -0.0435 -0.0069 Symmetrie: mz KS: X:O(1) Y:C(11) AX1:O0.178664 AX2:C0.088901 Kappa=1.017147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydrazono-1H-indene-1.2(3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydrazono-1H-indene-1.2(3H)-dione !Degree of planarity (1 is planar): 1.000000. 5-C2o#65c[#65c#6c]#5c[2o#5c] 3.9565 0.0000 -0.0245 -0.0460 0.0000 -0.2442 0.0000 0.0000 0.0012 0.0965 0.0000 -0.0082 -0.0142 0.0000 0.0000 0.2403 -0.1069 0.0193 0.0000 0.0000 0.0107 0.0080 0.0000 0.0000 0.0329 0.0145 Symmetrie: mz KS: X:C(1) Y:C(10) AX1:C0.065939 AX2:C-0.020917 Kappa=1.026442;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-C2o#65c[#65c#6c]#5c[2o#5n] 3.9943 0.0000 -0.0679 0.0023 0.0000 -0.2196 0.0000 0.0000 -0.0265 -0.0582 0.0000 -0.0314 0.0289 0.0000 0.0000 0.2578 0.0457 0.0162 0.0000 0.0000 0.0020 -0.0235 0.0000 0.0000 0.0360 -0.0140 Symmetrie: mz KS: X:O(4) Y:C(5) AX2:C0.180943 AX1:O0.093819 Kappa=1.020448;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-N#55c[#55c#5c]#5c[#5n1h]1h 4.9856 0.0000 -0.0326 0.0122 0.0000 0.0117 0.0000 0.0000 0.0051 -0.0047 0.0000 -0.0074 0.0079 0.0000 0.0000 0.1723 0.0018 0.0142 0.0000 0.0000 -0.0140 -0.0001 0.0000 0.0000 -0.0084 -0.0016 Symmetrie: mz KS: X:H(11) Y:C(7) AX2:C0.092634 AX1:H0.035418 Kappa=1.004342;=0.982785;=0.982785;=0.982785;=0.982785;=0.982785; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-N#55c[#5s#55c]#5c[#5n1h] 5.0807 0.0000 -0.0478 -0.0868 0.0000 -0.0965 0.0000 0.0000 -0.0088 0.0706 0.0000 -0.0102 -0.0292 0.0000 0.0000 0.0769 -0.0288 0.0024 0.0000 0.0000 0.0044 -0.0020 0.0000 0.0000 0.0205 0.0096 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.149019 AX2:C0.097828 Kappa=0.997946;=1.077287;=1.077287;=1.077287;=1.077287;=1.077287; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-N#55n[#55c#5c]#5c[#5s1c] 5.0188 0.0000 -0.1066 -0.0730 0.0000 -0.0621 0.0000 0.0000 -0.0941 0.0426 0.0000 -0.0430 -0.0088 0.0000 0.0000 0.0812 -0.0379 0.0089 0.0000 0.0000 -0.0130 -0.0061 0.0000 0.0000 0.0284 0.0078 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.173295 AX1:N0.115160 Kappa=1.000950;=1.079814;=1.079814;=1.079814;=1.079814;=1.079814; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1.5c]#5c[#5c1c]1h 4.8914 0.0000 0.0091 0.0008 0.0000 -0.0142 0.0000 0.0000 0.0006 0.0195 0.0000 0.0081 -0.0004 0.0000 0.0000 0.1344 -0.0408 0.0062 0.0000 0.0000 0.0059 -0.0085 0.0000 0.0000 0.0016 -0.0047 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.113037 AX2:C0.081732 Kappa=1.014487;=1.058298;=1.058298;=1.058298;=1.058298;=1.058298; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1.5c]#5c[#5c1h] 5.1852 0.0000 -0.0523 -0.0838 0.0000 -0.1092 0.0000 0.0000 0.0129 0.0723 0.0000 -0.0073 -0.0341 0.0000 0.0000 0.0941 -0.0371 0.0014 0.0000 0.0000 0.0071 -0.0013 0.0000 0.0000 0.0196 0.0146 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.153038 AX2:C0.061891 Kappa=0.995429;=1.006151;=1.006151;=1.006151;=1.006151;=1.006151; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-2-yl)ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-2-yl)ethenol !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1.5c]#5c[#5c1h]1h 4.9497 0.0000 0.0202 0.0262 0.0000 0.0038 0.0000 0.0000 0.0048 -0.0004 0.0000 0.0072 0.0060 0.0000 0.0000 0.1635 -0.0392 0.0087 0.0000 0.0000 0.0051 -0.0152 0.0000 0.0000 -0.0125 -0.0064 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.096955 AX2:C0.088041 Kappa=1.010717;=0.987326;=0.987326;=0.987326;=0.987326;=0.987326; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethylpyrrole_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethylpyrrole_anion !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1c]#5c[#5c1c] 5.1998 0.0000 -0.0564 -0.0739 0.0000 -0.0839 0.0000 0.0000 -0.0208 0.0571 0.0000 -0.0217 -0.0279 0.0000 0.0000 0.0929 -0.0399 0.0061 0.0000 0.0000 -0.0001 -0.0044 0.0000 0.0000 0.0296 0.0148 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.103080 AX2:C0.103065 Kappa=0.993431;=0.987736;=0.987736;=0.987736;=0.987736;=0.987736; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1c]#5c[#5c1c]1h 4.9488 0.0000 0.0000 0.0000 0.0395 -0.0149 0.0000 0.0000 0.0073 0.0000 -0.1478 0.0000 0.0000 -0.1021 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0000 -0.0022 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(5) AX2:C0.085762 Kappa=1.010646;=0.985234;=0.985234;=0.985234;=0.985234;=0.985234; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.999999. 5-N#5c[#5c1c]#5c[#5c1c]@6c 5.0829 0.0000 0.0157 0.0223 0.0000 0.0199 0.0000 0.0000 0.0009 -0.0033 0.0000 0.0056 0.0081 0.0000 0.0000 0.1617 -0.0459 0.0053 0.0000 0.0000 0.0031 -0.0085 0.0000 0.0000 0.0088 -0.0008 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.074399 AX2:C0.074396 Kappa=1.006086;=0.984361;=0.984361;=0.984361;=0.984361;=0.984361; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1c]#5c[#5c1h]1h 4.9566 0.0000 0.0000 0.0000 0.0373 -0.0091 0.0000 0.0000 0.0053 0.0000 -0.1511 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0102 0.0000 0.0000 0.0000 -0.0030 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(2) AX2:C0.091730 Kappa=1.010700;=0.981180;=0.981180;=0.981180;=0.981180;=0.981180; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.998370. 5-N#5c[#5c1c]#5c[#5c1h]@6c 5.0845 0.0000 0.0152 0.0237 0.0000 0.0066 0.0000 0.0000 0.0011 0.0001 0.0000 0.0027 0.0079 0.0000 0.0000 0.1719 -0.0396 0.0044 0.0000 0.0000 0.0034 -0.0093 0.0000 0.0000 0.0023 0.0121 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.080687 AX2:C0.076111 Kappa=1.005723;=0.967844;=0.967844;=0.967844;=0.967844;=0.967844; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dichloro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dichloro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1cl]#5c[#5c1cl]1c 5.0061 0.0000 0.0105 0.0130 0.0000 0.0190 0.0000 0.0000 -0.0031 0.0119 0.0000 0.0036 0.0078 0.0000 0.0000 0.1466 -0.0487 0.0136 0.0000 0.0000 0.0003 -0.0063 0.0000 0.0000 0.0119 0.0069 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.087282 AX2:C0.085717 Kappa=1.005260;=1.007884;=1.007884;=1.007884;=1.007884;=1.007884; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-difluoro-1-methyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-difluoro-1-methyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1f]#5c[#5c1f]1c 5.0486 0.0000 0.0116 0.0143 0.0000 0.0232 0.0000 0.0000 -0.0014 0.0058 0.0000 0.0040 0.0082 0.0000 0.0000 0.1314 -0.0483 0.0095 0.0000 0.0000 0.0001 -0.0045 0.0000 0.0000 0.0082 0.0043 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.091713 AX2:C0.090398 Kappa=1.006658;=1.058479;=1.058479;=1.058479;=1.058479;=1.058479; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrole !Degree of planarity (1 is planar): 0.987691. 5-N#5c[#5c1h]#5c[#5c1h]1c 5.0885 0.0000 0.0222 0.0308 0.0000 0.0045 0.0000 0.0000 -0.0008 -0.0023 0.0000 0.0044 0.0068 0.0000 0.0000 0.1689 -0.0508 0.0019 0.0000 0.0000 0.0041 -0.0122 0.0000 0.0000 0.0155 0.0164 Symmetrie: mz KS: X:C(9) Y:C(8) AX1:C0.092309 AX2:C0.092293 Kappa=1.004183;=0.964730;=0.964730;=0.964730;=0.964730;=0.964730; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrol !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1h]#5c[#5c1h]1h 4.9800 0.0000 0.0000 0.0000 -0.0419 0.0005 0.0000 0.0000 -0.0012 0.0000 0.1557 0.0000 0.0000 0.1062 0.0000 0.0000 0.0000 0.0033 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0000 -0.0053 0.0000 Symmetrie: mm2 KS: Z:H(10) Y:C(5) AX2:C0.092507 AX1:H0.036690 Kappa=1.008754;=0.978547;=0.978547;=0.978547;=0.978547;=0.978547; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)1-H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)1-H-pyrrole !Degree of planarity (1 is planar): 0.956731. 5-N#5c[#5c1h]#5c[#5c1h]1s[2o2o@6c] 5.1141 0.0000 0.0000 0.0000 -0.0136 -0.0232 0.0000 0.0000 -0.0089 0.0000 0.1222 0.0000 0.0000 -0.1021 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 -0.0055 0.0000 Symmetrie: mm2 KS: Z:S(2) X:C(13) AX2:C0.074933 AX1:S0.018240 Kappa=1.002367;=1.019066;=1.019066;=1.019066;=1.019066;=1.019066; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5c1h]#5c[#5c1h]@6c 5.0942 0.0000 0.0000 0.0000 -0.0329 0.0098 0.0000 0.0000 -0.0016 0.0000 0.1656 0.0000 0.0000 0.1143 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 -0.0239 0.0000 0.0000 0.0000 -0.0081 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(6) AX2:C0.083521 AX1:C0.050350 Kappa=1.005072;=0.946693;=0.946693;=0.946693;=0.946693;=0.946693; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-amine !Degree of planarity (1 is planar): 0.998568. 5-N#5c[#5c1n]#5c[#5c1h]@6c 5.0678 0.0000 0.0098 0.0207 0.0000 0.0180 0.0000 0.0000 -0.0061 0.0017 0.0000 0.0065 0.0027 0.0000 0.0000 0.1524 -0.0573 0.0059 0.0000 0.0000 0.0025 -0.0077 0.0000 0.0000 0.0117 -0.0030 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.081643 AX2:C0.069733 Kappa=1.006967;=1.000936;=1.000936;=1.000936;=1.000936;=1.000936; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-pyrrol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-pyrrol-2-ol !Degree of planarity (1 is planar): 0.999978. 5-N#5c[#5c1o]#5c[#5c1c]@6c 5.0568 0.0000 0.0047 0.0184 0.0000 0.0257 0.0000 0.0000 -0.0075 0.0009 0.0000 0.0052 0.0072 0.0000 0.0000 0.1522 -0.0491 0.0072 0.0000 0.0000 0.0008 -0.0075 0.0000 0.0000 0.0062 -0.0084 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.088290 AX2:C0.062519 Kappa=1.007766;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrol-2-ol !Degree of planarity (1 is planar): 0.998614. 5-N#5c[#5c1o]#5c[#5c1h]@6c 5.0584 0.0000 0.0066 0.0195 0.0000 0.0129 0.0000 0.0000 -0.0079 0.0047 0.0000 0.0059 0.0037 0.0000 0.0000 0.1522 -0.0593 0.0066 0.0000 0.0000 0.0014 -0.0077 0.0000 0.0000 0.0091 -0.0045 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.088851 AX2:C0.070139 Kappa=1.007456;=0.996537;=0.996537;=0.996537;=0.996537;=0.996537; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrole-2.5-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrole-2.5-diol !Degree of planarity (1 is planar): 0.999957. 5-N#5c[#5c1o]#5c[#5c1o]@6c 5.0606 0.0000 0.0101 0.0130 0.0000 0.0236 0.0000 0.0000 -0.0019 0.0053 0.0000 0.0017 0.0072 0.0000 0.0000 0.1373 -0.0548 0.0077 0.0000 0.0000 -0.0010 -0.0046 0.0000 0.0000 0.0141 -0.0055 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.084418 AX2:C0.062394 Kappa=1.007755;=1.050786;=1.050786;=1.050786;=1.050786;=1.050786; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-5-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-5-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.985123. 5-N#5c[#5c@6c]#5c[#5c1c]1h 4.9463 0.0000 0.0240 0.0285 0.0000 0.0099 0.0000 0.0000 0.0017 -0.0056 0.0000 0.0036 0.0022 0.0000 0.0000 0.1601 -0.0419 0.0090 0.0000 0.0000 0.0049 -0.0136 0.0000 0.0000 0.0021 -0.0071 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.092097 AX2:C0.082399 Kappa=1.010582;=0.991015;=0.991015;=0.991015;=0.991015;=0.991015; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-diphenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-diphenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.945974. 5-N#5c[#5c@6c]#5c[#5c@6c]1h 4.9151 0.0000 0.0000 0.0000 -0.0381 -0.0121 0.0000 0.0000 0.0081 0.0000 0.1408 0.0000 0.0000 0.0941 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 -0.0048 0.0000 Symmetrie: mm2 KS: Z:H(30) Y:C(10) AX2:C0.087827 AX1:H0.036135 Kappa=1.011435;=1.000103;=1.000103;=1.000103;=1.000103;=1.000103; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 0.999970. 5-N#5c[#5c@6n]#5c[#5c@6c]1h 4.9087 0.0000 -0.0005 0.0168 0.0000 -0.0075 0.0000 0.0000 -0.0164 0.0135 0.0000 0.0015 0.0043 0.0000 0.0000 0.1570 -0.0369 0.0096 0.0000 0.0000 0.0055 -0.0132 0.0000 0.0000 -0.0020 -0.0055 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.101344 AX2:C0.092001 Kappa=1.010745;=0.994096;=0.994096;=0.994096;=0.994096;=0.994096; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 0.999583. 5-N#5c[#5n1c]#5c[#5c1.5c]@6c 5.0794 0.0000 0.0263 0.0080 0.0000 0.0054 0.0000 0.0000 0.0063 0.0114 0.0000 0.0154 0.0056 0.0000 0.0000 0.1628 -0.0687 0.0069 0.0000 0.0000 0.0044 -0.0074 0.0000 0.0000 0.0145 -0.0005 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.095065 AX2:C0.069016 Kappa=1.006329;=0.959923;=0.959923;=0.959923;=0.959923;=0.959923; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-1-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-1-phenyl-1H-imidazole !Degree of planarity (1 is planar): 0.999867. 5-N#5c[#5n1c]#5c[#5c1c]@6c 5.0932 0.0000 0.0224 0.0195 0.0000 0.0146 0.0000 0.0000 0.0012 -0.0015 0.0000 0.0112 0.0082 0.0000 0.0000 0.1599 -0.0616 0.0073 0.0000 0.0000 0.0017 -0.0081 0.0000 0.0000 0.0129 -0.0023 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.083450 AX2:C0.071219 Kappa=1.005592;=0.970784;=0.970784;=0.970784;=0.970784;=0.970784; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5c1h] 5.1261 0.0000 -0.0532 -0.0803 0.0000 -0.1054 0.0000 0.0000 -0.0162 0.0621 0.0000 -0.0145 -0.0289 0.0000 0.0000 0.0824 -0.0314 0.0030 0.0000 0.0000 0.0002 -0.0036 0.0000 0.0000 0.0246 0.0116 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.147342 AX2:C0.091096 Kappa=0.998483;=1.057875;=1.057875;=1.057875;=1.057875;=1.057875; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5c1h]1c 5.0841 0.0000 0.0273 0.0217 0.0000 0.0037 0.0000 0.0000 0.0018 -0.0069 0.0000 0.0105 0.0070 0.0000 0.0000 0.1577 -0.0633 0.0080 0.0000 0.0000 0.0021 -0.0098 0.0000 0.0000 0.0164 -0.0017 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.094864 AX2:C0.084054 Kappa=1.004970;=0.978966;=0.978966;=0.978966;=0.978966;=0.978966; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5c1h]1h 4.9615 0.0000 0.0319 0.0245 0.0000 0.0079 0.0000 0.0000 0.0009 -0.0026 0.0000 0.0124 -0.0012 0.0000 0.0000 0.1570 -0.0589 0.0120 0.0000 0.0000 0.0057 -0.0155 0.0000 0.0000 0.0022 -0.0083 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.107670 AX2:C0.072827 Kappa=1.009657;=0.985813;=0.985813;=0.985813;=0.985813;=0.985813; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenyl-1H-imidazole !Degree of planarity (1 is planar): 0.997229. 5-N#5c[#5n1c]#5c[#5c1h]@6c 5.0901 0.0000 0.0234 0.0190 0.0000 0.0022 0.0000 0.0000 -0.0005 0.0017 0.0000 0.0120 0.0049 0.0000 0.0000 0.1624 -0.0722 0.0065 0.0000 0.0000 0.0023 -0.0086 0.0000 0.0000 0.0157 0.0007 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.084367 AX2:C0.077862 Kappa=1.005552;=0.958045;=0.958045;=0.958045;=0.958045;=0.958045; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5c1n] 5.1336 0.0000 -0.0528 -0.0811 0.0000 -0.0885 0.0000 0.0000 -0.0106 0.0622 0.0000 -0.0133 -0.0283 0.0000 0.0000 0.0804 -0.0330 0.0056 0.0000 0.0000 0.0006 -0.0029 0.0000 0.0000 0.0223 0.0114 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.144868 AX2:C0.092154 Kappa=0.998177;=1.044844;=1.044844;=1.044844;=1.044844;=1.044844; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4.5-trimethyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4.5-trimethyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.999970. 5-N#5c[#5n1c]#5c[#5n1c]1c 5.0872 0.0000 0.0197 0.0248 0.0000 0.0096 0.0000 0.0000 0.0022 -0.0048 0.0000 0.0072 0.0117 0.0000 0.0000 0.1527 -0.0600 0.0100 0.0000 0.0000 0.0004 -0.0060 0.0000 0.0000 0.0128 0.0107 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.090432 AX2:C0.090055 Kappa=1.005138;=0.988706;=0.988706;=0.988706;=0.988706;=0.988706; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5n1h]1c 5.0931 0.0000 0.0204 0.0265 0.0000 0.0007 0.0000 0.0000 0.0043 -0.0041 0.0000 0.0092 0.0103 0.0000 0.0000 0.1584 -0.0644 0.0092 0.0000 0.0000 0.0030 -0.0070 0.0000 0.0000 0.0104 0.0146 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.097316 AX2:C0.093156 Kappa=1.004756;=0.971878;=0.971878;=0.971878;=0.971878;=0.971878; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1c]#5c[#5n1h]1h 4.9644 0.0000 0.0234 0.0321 0.0000 0.0019 0.0000 0.0000 0.0043 -0.0009 0.0000 0.0062 0.0089 0.0000 0.0000 0.1582 -0.0588 0.0133 0.0000 0.0000 0.0038 -0.0132 0.0000 0.0000 -0.0028 0.0043 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.097500 AX2:C0.094548 Kappa=1.010203;=0.976966;=0.976966;=0.976966;=0.976966;=0.976966; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.998388. 5-N#5c[#5n1c]#5c[#5n1h]@6c 5.1004 0.0000 0.0181 0.0227 0.0000 0.0000 0.0000 0.0000 0.0013 0.0042 0.0000 0.0078 0.0120 0.0000 0.0000 0.1675 -0.0643 0.0079 0.0000 0.0000 0.0019 -0.0063 0.0000 0.0000 0.0124 0.0131 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.091237 AX2:C0.085309 Kappa=1.005430;=0.950115;=0.950115;=0.950115;=0.950115;=0.950115; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-imidazole-4.5-dicarbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-imidazole-4.5-dicarbonitrile !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1.5c] 5.0682 0.0000 -0.0536 -0.0805 0.0000 -0.1073 0.0000 0.0000 0.0002 0.0683 0.0000 -0.0113 -0.0286 0.0000 0.0000 0.0784 -0.0230 -0.0002 0.0000 0.0000 0.0045 -0.0017 0.0000 0.0000 0.0145 0.0209 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.153690 AX2:C0.094554 Kappa=1.003827;=1.098830;=1.098830;=1.098830;=1.098830;=1.098830; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-imidazole-4.5-dicarbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-imidazole-4.5-dicarbonitrile !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1.5c]1h 4.9563 0.0000 0.0303 0.0197 0.0000 -0.0110 0.0000 0.0000 0.0095 0.0114 0.0000 0.0135 0.0056 0.0000 0.0000 0.1693 -0.0555 0.0099 0.0000 0.0000 0.0069 -0.0159 0.0000 0.0000 -0.0131 0.0021 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.105591 AX2:C0.088336 Kappa=1.011965;=0.957139;=0.957139;=0.957139;=0.957139;=0.957139; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-amino-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-amino-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 0.999171. 5-N#5c[#5n1h]#5c[#5c1.5c]@6c 5.0685 0.0000 0.0233 0.0069 0.0000 0.0008 0.0000 0.0000 0.0089 0.0160 0.0000 0.0155 -0.0031 0.0000 0.0000 0.1564 -0.0551 0.0047 0.0000 0.0000 0.0059 -0.0055 0.0000 0.0000 0.0064 0.0174 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.110918 AX2:C0.057048 Kappa=1.007452;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1c] 5.1238 0.0000 -0.0548 -0.0765 0.0000 -0.1073 0.0000 0.0000 -0.0029 0.0658 0.0000 -0.0124 -0.0276 0.0000 0.0000 0.0837 -0.0247 0.0017 0.0000 0.0000 0.0036 -0.0015 0.0000 0.0000 0.0201 0.0182 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.153538 AX2:C0.084544 Kappa=0.998986;=1.056245;=1.056245;=1.056245;=1.056245;=1.056245; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1c]1h 4.9834 0.0000 0.0214 0.0369 0.0000 -0.0005 0.0000 0.0000 -0.0033 -0.0049 0.0000 0.0025 0.0098 0.0000 0.0000 0.1659 -0.0584 0.0118 0.0000 0.0000 0.0051 -0.0149 0.0000 0.0000 0.0049 -0.0052 Symmetrie: mz KS: X:C(2) Y:C(5) AX2:C0.097898 AX1:C0.083911 Kappa=1.009334;=0.967434;=0.967434;=0.967434;=0.967434;=0.967434; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1h] 5.1188 0.0000 -0.0535 -0.0778 0.0000 -0.1116 0.0000 0.0000 -0.0053 0.0679 0.0000 -0.0129 -0.0279 0.0000 0.0000 0.0820 -0.0267 0.0008 0.0000 0.0000 0.0038 -0.0021 0.0000 0.0000 0.0200 0.0153 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.153364 AX2:C0.088771 Kappa=0.998866;=1.066523;=1.066523;=1.066523;=1.066523;=1.066523; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:55 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylimidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylimidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1h]1c 5.1004 0.0000 0.0304 0.0263 0.0000 -0.0058 0.0000 0.0000 0.0032 -0.0019 0.0000 0.0122 0.0063 0.0000 0.0000 0.1645 -0.0635 0.0066 0.0000 0.0000 0.0038 -0.0087 0.0000 0.0000 0.0229 0.0134 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.101096 AX2:C0.087460 Kappa=1.004163;=0.967652;=0.967652;=0.967652;=0.967652;=0.967652; !!!Here ends Entry from Mon Jan 22 16:32:55 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1h]1h 4.9879 0.0000 -0.0433 0.0074 0.0000 -0.0072 0.0000 0.0000 0.0001 -0.0033 0.0000 -0.0102 0.0053 0.0000 0.0000 0.1803 0.0027 0.0116 0.0000 0.0000 -0.0172 -0.0004 0.0000 0.0000 -0.0026 -0.0055 Symmetrie: mz KS: X:H(9) Y:C(6) AX2:C0.101015 AX1:H0.035238 Kappa=1.008921;=0.959684;=0.959684;=0.959684;=0.959684;=0.959684; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 0.997551. 5-N#5c[#5n1h]#5c[#5c1h]@6c 5.1054 0.0000 0.0239 0.0177 0.0000 -0.0110 0.0000 0.0000 0.0028 0.0065 0.0000 0.0128 -0.0014 0.0000 0.0000 0.1775 -0.0669 0.0068 0.0000 0.0000 0.0043 -0.0107 0.0000 0.0000 0.0037 0.0112 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.101438 AX2:C0.069381 Kappa=1.004436;=0.936547;=0.936547;=0.936547;=0.936547;=0.936547; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-imidazol-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-imidazol-4-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5c1n] 5.1343 0.0000 -0.0527 -0.0763 0.0000 -0.0966 0.0000 0.0000 0.0002 0.0662 0.0000 -0.0121 -0.0288 0.0000 0.0000 0.0817 -0.0281 0.0033 0.0000 0.0000 0.0047 -0.0020 0.0000 0.0000 0.0204 0.0162 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.150590 AX2:C0.091664 Kappa=0.998592;=1.053179;=1.053179;=1.053179;=1.053179;=1.053179; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5n1h] 5.1101 0.0000 -0.0609 -0.0765 0.0000 -0.1080 0.0000 0.0000 -0.0076 0.0662 0.0000 -0.0154 -0.0256 0.0000 0.0000 0.0784 -0.0304 0.0036 0.0000 0.0000 0.0033 -0.0018 0.0000 0.0000 0.0231 0.0135 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.147148 AX2:C0.102662 Kappa=0.998930;=1.060025;=1.060025;=1.060025;=1.060025;=1.060025; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[#5n1h]1h 4.9664 0.0000 0.0242 0.0318 0.0000 -0.0052 0.0000 0.0000 0.0000 0.0017 0.0000 0.0066 0.0089 0.0000 0.0000 0.1587 -0.0660 0.0134 0.0000 0.0000 0.0046 -0.0140 0.0000 0.0000 0.0019 0.0046 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.099250 AX1:C0.099245 Kappa=1.009709;=0.973367;=0.973367;=0.973367;=0.973367;=0.973367; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-amino-1-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-amino-1-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1h]#5c[1.5n#5c] 5.1265 0.0000 -0.0522 -0.0767 0.0000 -0.0881 0.0000 0.0000 -0.0020 0.0649 0.0000 -0.0119 -0.0259 0.0000 0.0000 0.0781 -0.0266 0.0012 0.0000 0.0000 0.0034 -0.0007 0.0000 0.0000 0.0154 0.0157 Symmetrie: mz KS: X:C(7) Y:C(4) AX1:C0.147340 AX2:C0.102207 Kappa=1.000177;=1.077813;=1.077813;=1.077813;=1.077813;=1.077813; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1n]#5c[#5c1h] 5.1438 0.0000 -0.0583 -0.0760 0.0000 -0.0818 0.0000 0.0000 -0.0119 0.0676 0.0000 -0.0129 -0.0289 0.0000 0.0000 0.0802 -0.0236 0.0060 0.0000 0.0000 0.0022 -0.0013 0.0000 0.0000 0.0206 0.0196 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.152466 AX2:C0.080426 Kappa=0.997425;=1.051254;=1.051254;=1.051254;=1.051254;=1.051254; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 0.999523. 5-N#5c[#5n1n]#5c[#5c1h]1c 5.0665 0.0000 0.0183 0.0195 0.0000 0.0184 0.0000 0.0000 -0.0035 -0.0033 0.0000 0.0110 0.0051 0.0000 0.0000 0.1436 -0.0614 0.0090 0.0000 0.0000 0.0026 -0.0079 0.0000 0.0000 0.0140 -0.0037 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.099857 AX2:C0.074942 Kappa=1.006136;=1.016255;=1.016255;=1.016255;=1.016255;=1.016255; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 0.975156. 5-N#5c[#5n1n]#5c[#5c1h]1h 4.9582 0.0000 0.0231 0.0267 0.0000 0.0242 0.0000 0.0000 -0.0029 -0.0006 0.0000 0.0084 0.0004 0.0000 0.0000 0.1511 -0.0544 0.0104 0.0000 0.0000 0.0056 -0.0103 0.0000 0.0000 -0.0041 -0.0059 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.097325 AX2:C0.073051 Kappa=1.009790;=0.995770;=0.995770;=0.995770;=0.995770;=0.995770; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-imidazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-imidazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1o]#5c[#5c1h] 5.1461 0.0000 -0.0552 -0.0735 0.0000 -0.0769 0.0000 0.0000 -0.0158 0.0590 0.0000 -0.0143 -0.0273 0.0000 0.0000 0.0774 -0.0309 0.0062 0.0000 0.0000 -0.0010 -0.0037 0.0000 0.0000 0.0256 0.0117 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.159423 AX2:C0.081006 Kappa=0.997421;=1.060678;=1.060678;=1.060678;=1.060678;=1.060678; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-imidazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-imidazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1o]#5c[#5c1h]1c 5.0515 0.0000 0.0131 0.0191 0.0000 0.0195 0.0000 0.0000 -0.0053 0.0009 0.0000 0.0127 0.0046 0.0000 0.0000 0.1398 -0.0637 0.0096 0.0000 0.0000 0.0032 -0.0073 0.0000 0.0000 0.0109 -0.0039 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.108700 AX2:C0.071664 Kappa=1.006802;=1.018972;=1.018972;=1.018972;=1.018972;=1.018972; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n1s]#5c[#5c1h] 5.1029 0.0000 -0.0601 -0.0751 0.0000 -0.1074 0.0000 0.0000 -0.0124 0.0677 0.0000 -0.0159 -0.0275 0.0000 0.0000 0.0811 -0.0311 0.0060 0.0000 0.0000 -0.0011 -0.0033 0.0000 0.0000 0.0229 0.0138 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.154331 AX2:C0.088924 Kappa=0.996344;=1.042186;=1.042186;=1.042186;=1.042186;=1.042186; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 0.999127. 5-N#5c[#5n1s]#5c[#5c1h]1h 4.9305 0.0000 0.0209 0.0305 0.0000 -0.0115 0.0000 0.0000 -0.0064 0.0083 0.0000 0.0056 0.0036 0.0000 0.0000 0.1629 -0.0586 0.0134 0.0000 0.0000 0.0021 -0.0158 0.0000 0.0000 0.0110 -0.0007 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.108248 AX2:C0.090727 Kappa=1.005324;=0.961664;=0.961664;=0.961664;=0.961664;=0.961664; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-4-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-4-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5c1.5c] 5.0943 0.0000 -0.0536 -0.0847 0.0000 -0.1017 0.0000 0.0000 -0.0024 0.0698 0.0000 -0.0117 -0.0286 0.0000 0.0000 0.0802 -0.0202 0.0020 0.0000 0.0000 0.0054 -0.0026 0.0000 0.0000 0.0149 0.0170 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.148128 AX2:C0.090060 Kappa=1.001511;=1.066605;=1.066605;=1.066605;=1.066605;=1.066605; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole-5-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole-5-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5c1.5c]1h 4.9475 0.0000 0.0289 0.0217 0.0000 0.0039 0.0000 0.0000 0.0091 0.0072 0.0000 0.0118 0.0017 0.0000 0.0000 0.1604 -0.0515 0.0105 0.0000 0.0000 0.0071 -0.0135 0.0000 0.0000 -0.0048 0.0066 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.101902 AX2:C0.081544 Kappa=1.011051;=0.985016;=0.985016;=0.985016;=0.985016;=0.985016; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5c1h] 5.1190 0.0000 -0.0558 -0.0797 0.0000 -0.1087 0.0000 0.0000 -0.0203 0.0633 0.0000 -0.0153 -0.0272 0.0000 0.0000 0.0809 -0.0313 0.0021 0.0000 0.0000 -0.0002 -0.0041 0.0000 0.0000 0.0238 0.0111 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.143253 AX2:C0.096054 Kappa=0.999518;=1.051024;=1.051024;=1.051024;=1.051024;=1.051024; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5c1h]1h 4.9485 0.0000 0.0303 0.0305 0.0000 0.0001 0.0000 0.0000 -0.0016 -0.0029 0.0000 0.0077 0.0049 0.0000 0.0000 0.1607 -0.0625 0.0111 0.0000 0.0000 0.0040 -0.0162 0.0000 0.0000 0.0051 -0.0065 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.094630 AX2:C0.089912 Kappa=1.010738;=0.968787;=0.968787;=0.968787;=0.968787;=0.968787; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5n1h]1h 4.9608 0.0000 0.0257 0.0312 0.0000 0.0004 0.0000 0.0000 0.0044 0.0008 0.0000 0.0073 0.0073 0.0000 0.0000 0.1589 -0.0558 0.0119 0.0000 0.0000 0.0045 -0.0131 0.0000 0.0000 -0.0006 0.0064 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.100905 AX2:C0.093178 Kappa=1.010276;=0.977230;=0.977230;=0.977230;=0.977230;=0.977230; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diphenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diphenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 0.980337. 5-N#5c[#5n@6c]#5c[#5n1h]@6c 5.1003 0.0000 0.0213 0.0210 0.0000 -0.0003 0.0000 0.0000 -0.0013 0.0073 0.0000 0.0060 0.0112 0.0000 0.0000 0.1674 -0.0592 0.0057 0.0000 0.0000 0.0024 -0.0047 0.0000 0.0000 0.0238 0.0122 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.092902 AX2:C0.082005 Kappa=1.005474;=0.953303;=0.953303;=0.953303;=0.953303;=0.953303; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4.5-triphenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4.5-triphenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n@6c]#5c[#5n@6c]@6c 5.0916 0.0000 0.0151 0.0195 0.0000 0.0143 0.0000 0.0000 -0.0022 0.0017 0.0000 0.0079 0.0113 0.0000 0.0000 0.1597 -0.0700 0.0049 0.0000 0.0000 0.0014 -0.0036 0.0000 0.0000 0.0142 0.0033 Symmetrie: mz KS: X:C(1) Y:C(10) AX1:C0.080803 AX2:C0.080649 Kappa=1.005837;=0.956149;=0.956149;=0.956149;=0.956149;=0.956149; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylphenyl-3-methyl-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylphenyl-3-methyl-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n]#5c[#5c1h]1c 5.1164 0.0000 0.0530 0.0249 0.0000 -0.0126 0.0000 0.0000 0.0253 0.0109 0.0000 0.0233 0.0083 0.0000 0.0000 0.2022 -0.0317 0.0054 0.0000 0.0000 0.0121 -0.0095 0.0000 0.0000 0.0123 0.0054 Symmetrie: mz KS: X:C(10) Y:C(13) AX1:C0.102407 AX2:C0.075841 Kappa=1.002807;=0.901907;=0.901907;=0.901907;=0.901907;=0.901907; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylphenyl-3-methyl-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylphenyl-3-methyl-imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5n]#5c[#5c1h]@6c 5.1257 0.0000 0.0510 0.0198 0.0000 -0.0020 0.0000 0.0000 0.0254 0.0170 0.0000 0.0200 0.0083 0.0000 0.0000 0.2052 -0.0337 0.0000 0.0000 0.0000 0.0070 -0.0056 0.0000 0.0000 0.0174 0.0117 Symmetrie: mz KS: X:C(10) Y:C(14) AX1:C0.096406 AX2:C0.072865 Kappa=1.002807;=0.901907;=0.901907;=0.901907;=0.901907;=0.901907; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-oxazol-2-yl-benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-oxazol-2-yl-benzenesulfonamide !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1.5n]#5c[#5c1h] 5.1237 0.0000 -0.0558 -0.0815 0.0000 -0.0865 0.0000 0.0000 -0.0064 0.0651 0.0000 -0.0111 -0.0282 0.0000 0.0000 0.0766 -0.0342 0.0051 0.0000 0.0000 0.0007 0.0006 0.0000 0.0000 0.0238 0.0067 Symmetrie: mz KS: X:C(10) Y:C(12) AX1:C0.173985 AX2:C0.070788 Kappa=0.998523;=1.057125;=1.057125;=1.057125;=1.057125;=1.057125; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1c]#5c[#5n1h] 5.0892 0.0000 -0.0591 -0.0850 0.0000 -0.1014 0.0000 0.0000 -0.0058 0.0624 0.0000 -0.0120 -0.0278 0.0000 0.0000 0.0711 -0.0373 0.0050 0.0000 0.0000 0.0003 -0.0012 0.0000 0.0000 0.0190 0.0096 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.165178 AX2:C0.092094 Kappa=1.000768;=1.052177;=1.052177;=1.052177;=1.052177;=1.052177; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1c]#5c[#5n@5c] 5.0941 0.0000 -0.0588 -0.0870 0.0000 -0.0971 0.0000 0.0000 0.0007 0.0640 0.0000 -0.0102 -0.0283 0.0000 0.0000 0.0723 -0.0352 0.0055 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0166 0.0091 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.169416 AX2:C0.082092 Kappa=1.000698;=1.043177;=1.043177;=1.043177;=1.043177;=1.043177; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-3-phenyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-3-phenyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1c]#5c[#5n@6c] 5.0973 0.0000 -0.0589 -0.0860 0.0000 -0.0996 0.0000 0.0000 -0.0019 0.0635 0.0000 -0.0109 -0.0282 0.0000 0.0000 0.0726 -0.0349 0.0047 0.0000 0.0000 0.0007 -0.0007 0.0000 0.0000 0.0163 0.0100 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.169932 AX2:C0.082181 Kappa=1.001082;=1.044958;=1.044958;=1.044958;=1.044958;=1.044958; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1h]#5c[#5c1h] 5.0976 0.0000 -0.0478 -0.0803 0.0000 -0.1166 0.0000 0.0000 0.0029 0.0660 0.0000 -0.0081 -0.0292 0.0000 0.0000 0.0778 -0.0325 -0.0002 0.0000 0.0000 0.0027 -0.0006 0.0000 0.0000 0.0190 0.0081 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.175406 AX2:C0.074276 Kappa=1.000542;=1.081019;=1.081019;=1.081019;=1.081019;=1.081019; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1.2.4-oxadiazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1.2.4-oxadiazol-3-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1h]#5c[#5n1.5n] 5.1066 0.0000 -0.0533 -0.0819 0.0000 -0.0906 0.0000 0.0000 0.0127 0.0655 0.0000 -0.0073 -0.0275 0.0000 0.0000 0.0733 -0.0364 0.0027 0.0000 0.0000 0.0029 0.0019 0.0000 0.0000 0.0202 0.0089 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.174225 AX2:C0.080010 Kappa=1.000191;=1.067886;=1.067886;=1.067886;=1.067886;=1.067886; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1h]#5c[#5n@5c] 5.0898 0.0000 -0.0544 -0.0840 0.0000 -0.1026 0.0000 0.0000 0.0151 0.0655 0.0000 -0.0080 -0.0286 0.0000 0.0000 0.0746 -0.0284 0.0028 0.0000 0.0000 0.0058 0.0004 0.0000 0.0000 0.0163 0.0120 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.175451 AX2:C0.078710 Kappa=1.001408;=1.064327;=1.064327;=1.064327;=1.064327;=1.064327; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5o1h]#5c[#5n@6c] 5.0934 0.0000 -0.0550 -0.0834 0.0000 -0.1054 0.0000 0.0000 0.0133 0.0658 0.0000 -0.0088 -0.0283 0.0000 0.0000 0.0751 -0.0290 0.0023 0.0000 0.0000 0.0055 -0.0003 0.0000 0.0000 0.0180 0.0124 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.175984 AX2:C0.078863 Kappa=1.001616;=1.062384;=1.062384;=1.062384;=1.062384;=1.062384; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylthiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylthiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1.5n]#5c[#5c1c] 5.1073 0.0000 -0.0531 -0.0804 0.0000 -0.0859 0.0000 0.0000 -0.0197 0.0492 0.0000 -0.0089 -0.0276 0.0000 0.0000 0.0886 -0.0199 0.0080 0.0000 0.0000 0.0005 -0.0014 0.0000 0.0000 0.0168 0.0156 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.166564 AX2:C0.082215 Kappa=0.997933;=1.025806;=1.025806;=1.025806;=1.025806;=1.025806; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1.5n]#5c[#5c1h] 5.0957 0.0000 -0.0520 -0.0820 0.0000 -0.0891 0.0000 0.0000 -0.0226 0.0501 0.0000 -0.0090 -0.0281 0.0000 0.0000 0.0868 -0.0212 0.0081 0.0000 0.0000 0.0010 -0.0018 0.0000 0.0000 0.0182 0.0153 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.164959 AX2:C0.089094 Kappa=0.998121;=1.028644;=1.028644;=1.028644;=1.028644;=1.028644; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylthiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1c]#5c[#5c1c] 5.0941 0.0000 -0.0454 -0.0850 0.0000 -0.1175 0.0000 0.0000 -0.0144 0.0508 0.0000 -0.0077 -0.0302 0.0000 0.0000 0.0944 -0.0176 0.0061 0.0000 0.0000 0.0025 -0.0010 0.0000 0.0000 0.0186 0.0186 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.165869 AX2:C0.085270 Kappa=0.998251;=1.030054;=1.030054;=1.030054;=1.030054;=1.030054; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1c]#5c[#5c1h] 5.0855 0.0000 -0.0447 -0.0849 0.0000 -0.1208 0.0000 0.0000 -0.0132 0.0539 0.0000 -0.0075 -0.0309 0.0000 0.0000 0.0932 -0.0149 0.0052 0.0000 0.0000 0.0053 -0.0006 0.0000 0.0000 0.0173 0.0222 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.164503 AX2:C0.091673 Kappa=0.998429;=1.036634;=1.036634;=1.036634;=1.036634;=1.036634; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1h]#5c[#5c1c] 5.0777 0.0000 -0.0492 -0.0815 0.0000 -0.1222 0.0000 0.0000 -0.0080 0.0578 0.0000 -0.0084 -0.0287 0.0000 0.0000 0.0896 -0.0166 0.0039 0.0000 0.0000 0.0057 -0.0005 0.0000 0.0000 0.0182 0.0194 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.166949 AX2:C0.086405 Kappa=0.998554;=1.046018;=1.046018;=1.046018;=1.046018;=1.046018; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1h]#5c[#5c1h] 5.0676 0.0000 -0.0499 -0.0840 0.0000 -0.1273 0.0000 0.0000 -0.0143 0.0538 0.0000 -0.0094 -0.0299 0.0000 0.0000 0.0914 -0.0208 0.0048 0.0000 0.0000 0.0031 -0.0021 0.0000 0.0000 0.0208 0.0203 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.165490 AX2:C0.092933 Kappa=0.998525;=1.043290;=1.043290;=1.043290;=1.043290;=1.043290; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylenethiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenethiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1n]#5c[#5c1h] 5.0930 0.0000 -0.0479 -0.0779 0.0000 -0.1177 0.0000 0.0000 -0.0149 0.0545 0.0000 -0.0104 -0.0275 0.0000 0.0000 0.0904 -0.0132 0.0057 0.0000 0.0000 0.0041 -0.0003 0.0000 0.0000 0.0153 0.0217 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.158574 AX2:C0.101410 Kappa=0.998363;=1.038896;=1.038896;=1.038896;=1.038896;=1.038896; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#5s1o]#5c[#5c1h] 5.0990 0.0000 -0.0477 -0.0791 0.0000 -0.0929 0.0000 0.0000 -0.0189 0.0481 0.0000 -0.0083 -0.0282 0.0000 0.0000 0.0866 -0.0216 0.0081 0.0000 0.0000 0.0011 -0.0021 0.0000 0.0000 0.0188 0.0160 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.172049 AX2:C0.085891 Kappa=0.998081;=1.033121;=1.033121;=1.033121;=1.033121;=1.033121; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2H-isoindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2H-isoindole !Degree of planarity (1 is planar): 0.993202. 5-N#5c[#65c1h]#5c[#65c1h]1c 5.1096 0.0000 0.0265 0.0387 0.0000 -0.0297 0.0000 0.0000 0.0032 -0.0082 0.0000 0.0071 0.0103 0.0000 0.0000 0.1934 -0.0466 0.0025 0.0000 0.0000 0.0050 -0.0132 0.0000 0.0000 0.0224 0.0202 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.098066 AX2:C0.098056 Kappa=1.002931;=0.929720;=0.929720;=0.929720;=0.929720;=0.929720; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoindole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[#65c1h]#5c[#65c1h]1h 4.9791 0.0000 0.0000 0.0000 0.0470 0.0093 0.0000 0.0000 -0.0240 0.0000 -0.1717 0.0000 0.0000 -0.1126 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 -0.0071 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(7) AX2:C0.098479 Kappa=1.008870;=0.950410;=0.950410;=0.950410;=0.950410;=0.950410; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-2-methylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-2-methylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2c#5c]#5c[#5c1h] 5.1080 0.0000 -0.0508 -0.0873 0.0000 -0.1155 0.0000 0.0000 0.0249 0.0703 0.0000 -0.0045 -0.0379 0.0000 0.0000 0.0869 -0.0243 0.0028 0.0000 0.0000 0.0114 -0.0009 0.0000 0.0000 0.0208 0.0217 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.173030 AX2:C0.043992 Kappa=0.999996;=1.044235;=1.044235;=1.044235;=1.044235;=1.044235; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2o#5c]#5c[#5c1h] 5.0924 0.0000 -0.0533 -0.0812 0.0000 -0.1157 0.0000 0.0000 0.0289 0.0649 0.0000 -0.0019 -0.0346 0.0000 0.0000 0.0797 -0.0177 0.0026 0.0000 0.0000 0.0120 0.0025 0.0000 0.0000 0.0142 0.0206 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.185913 AX2:C0.006674 Kappa=1.001704;=1.070640;=1.070640;=1.070640;=1.070640;=1.070640; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-((5-methyl-1H-pyrrol-2-yl)methylene)-1.3-dihydro-2H-pyrrol-2-one !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2o#5c]#5c[#5c1h]1h 5.0003 0.0000 0.0295 0.0154 0.0000 0.0276 0.0000 0.0000 -0.0003 0.0008 0.0000 0.0133 0.0044 0.0000 0.0000 0.1673 -0.0395 0.0158 0.0000 0.0000 0.0057 -0.0117 0.0000 0.0000 -0.0026 -0.0197 Symmetrie: mz KS: X:C(9) Y:C(11) AX1:C0.087383 AX2:C0.066176 Kappa=1.007037;=0.985279;=0.985279;=0.985279;=0.985279;=0.985279; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrrole-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrrole-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2o#5c]#5c[2o#5c]1h 4.9645 0.0000 0.0000 0.0000 -0.0230 -0.0184 0.0000 0.0000 0.0303 0.0000 0.1265 0.0000 0.0000 0.0770 0.0000 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0104 0.0000 Symmetrie: mm2 KS: Z:H(10) Y:C(6) AX2:C0.071166 AX1:H0.033420 Kappa=1.008886;=1.056560;=1.056560;=1.056560;=1.056560;=1.056560; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenyl-2H-1.2.4-triazol-3(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenyl-2H-1.2.4-triazol-3(4H)-one !Degree of planarity (1 is planar): 0.999829. 5-N#5c[2o#5n]#5c[#5n1c]@6c 5.0755 0.0000 0.0052 0.0107 0.0000 0.0310 0.0000 0.0000 0.0001 0.0113 0.0000 0.0079 0.0117 0.0000 0.0000 0.1302 -0.0545 0.0104 0.0000 0.0000 0.0005 -0.0002 0.0000 0.0000 0.0051 -0.0031 Symmetrie: mz KS: X:C(2) Y:C(12) AX1:C0.076307 AX2:C0.051946 Kappa=1.007058;=1.053708;=1.053708;=1.053708;=1.053708;=1.053708; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-2H-1.2.4-triazol-3(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-2H-1.2.4-triazol-3(4H)-one !Degree of planarity (1 is planar): 0.998728. 5-N#5c[2o#5n]#5c[#5n1h]@6c 5.0984 0.0000 0.0077 0.0139 0.0000 0.0169 0.0000 0.0000 -0.0003 0.0138 0.0000 0.0060 0.0101 0.0000 0.0000 0.1503 -0.0538 0.0094 0.0000 0.0000 0.0006 0.0008 0.0000 0.0000 0.0070 0.0136 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.085218 AX2:C0.050715 Kappa=1.006131;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoindoline-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoindoline-1.3-dione !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2o#65c]#5c[2o#65c]1c 5.0954 0.0000 0.0095 0.0124 0.0000 0.0278 0.0000 0.0000 -0.0005 0.0020 0.0000 0.0102 0.0187 0.0000 0.0000 0.1409 -0.0271 0.0121 0.0000 0.0000 -0.0021 0.0016 0.0000 0.0000 0.0016 -0.0002 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.065856 AX2:C0.063365 Kappa=1.005932;=1.034427;=1.034427;=1.034427;=1.034427;=1.034427; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6H-pyrrolo[3.4-b]pyrazine-5.7-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6H-pyrrolo[3.4-b]pyrazine-5.7-dione !Degree of planarity (1 is planar): 1.000000. 5-N#5c[2o#65c]#5c[2o#65c]1h 5.0034 0.0000 0.0000 0.0000 -0.0262 -0.0137 0.0000 0.0000 0.0199 0.0000 0.1388 0.0000 0.0000 0.0850 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0087 0.0000 Symmetrie: mm2 KS: Z:H(12) Y:C(4) AX2:C0.064177 AX1:H0.031536 Kappa=1.005774;=1.026986;=1.026986;=1.026986;=1.026986;=1.026986; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#55c]#5c[#55n1h] 5.0893 0.0000 -0.0725 -0.0810 0.0000 -0.0880 0.0000 0.0000 -0.0766 0.0596 0.0000 -0.0292 -0.0205 0.0000 0.0000 0.0921 -0.0262 0.0053 0.0000 0.0000 -0.0052 -0.0047 0.0000 0.0000 0.0318 0.0184 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.154003 AX1:N0.091060 Kappa=0.996597;=1.104622;=1.104622;=1.104622;=1.104622;=1.104622; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trispyrazolylborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trispyrazolylborate_anion !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1b]#5c[#5c1h] 5.1185 0.0000 -0.0525 -0.1087 0.0000 -0.0742 0.0000 0.0000 0.0444 0.0962 0.0000 -0.0114 -0.0373 0.0000 0.0000 0.0936 -0.0311 0.0056 0.0000 0.0000 0.0070 -0.0011 0.0000 0.0000 0.0261 0.0227 Symmetrie: mz KS: X:C(7) Y:N(4) AX1:C0.133700 AX2:N0.127308 Kappa=0.996966;=1.056758;=1.056758;=1.056758;=1.056758;=1.056758; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylpyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylpyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1c]#5c[#5c1h] 5.1079 0.0000 -0.0494 -0.1072 0.0000 -0.0653 0.0000 0.0000 0.0579 0.0956 0.0000 -0.0101 -0.0364 0.0000 0.0000 0.0870 -0.0292 0.0065 0.0000 0.0000 0.0092 -0.0010 0.0000 0.0000 0.0244 0.0223 Symmetrie: mz KS: X:C(3) Y:N(4) AX1:C0.134037 AX2:N0.133678 Kappa=0.999127;=1.066919;=1.066919;=1.066919;=1.066919;=1.066919; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1c]#5c[#5n1h] 5.0991 0.0000 -0.0487 -0.1061 0.0000 -0.0632 0.0000 0.0000 0.0667 0.0925 0.0000 -0.0081 -0.0368 0.0000 0.0000 0.0813 -0.0312 0.0059 0.0000 0.0000 0.0101 -0.0011 0.0000 0.0000 0.0215 0.0218 Symmetrie: mz KS: X:C(5) Y:N(2) AX1:C0.142084 AX2:N0.126013 Kappa=0.999916;=1.085323;=1.085323;=1.085323;=1.085323;=1.085323; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1c]#65c[#65c#6c] 5.1086 0.0000 -0.0542 -0.1122 0.0000 -0.0432 0.0000 0.0000 0.0530 0.0904 0.0000 -0.0159 -0.0336 0.0000 0.0000 0.0830 -0.0420 0.0083 0.0000 0.0000 0.0057 -0.0023 0.0000 0.0000 0.0326 0.0077 Symmetrie: mz KS: X:C(5) Y:N(8) AX2:N0.137861 AX1:C0.117665 Kappa=0.999183;=1.065669;=1.065669;=1.065669;=1.065669;=1.065669; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-styryl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-styryl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5c1.5c] 5.1116 0.0000 -0.0476 -0.1111 0.0000 -0.0659 0.0000 0.0000 0.0471 0.0916 0.0000 -0.0099 -0.0382 0.0000 0.0000 0.0897 -0.0344 0.0041 0.0000 0.0000 0.0092 -0.0018 0.0000 0.0000 0.0186 0.0188 Symmetrie: mz KS: X:C(14) Y:N(18) AX2:N0.137510 AX1:C0.125713 Kappa=0.999444;=1.081357;=1.081357;=1.081357;=1.081357;=1.081357; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5c1c] 5.1238 0.0000 -0.0458 -0.1099 0.0000 -0.0596 0.0000 0.0000 0.0520 0.0934 0.0000 -0.0075 -0.0399 0.0000 0.0000 0.0897 -0.0355 0.0045 0.0000 0.0000 0.0097 -0.0016 0.0000 0.0000 0.0197 0.0200 Symmetrie: mz KS: X:C(4) Y:N(7) AX1:C0.136649 AX2:N0.126626 Kappa=0.998629;=1.080294;=1.080294;=1.080294;=1.080294;=1.080294; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5c1h] 5.1127 0.0000 -0.0480 -0.1110 0.0000 -0.0700 0.0000 0.0000 0.0529 0.0946 0.0000 -0.0107 -0.0387 0.0000 0.0000 0.0863 -0.0425 0.0062 0.0000 0.0000 0.0084 -0.0038 0.0000 0.0000 0.0351 0.0144 Symmetrie: mz KS: X:C(4) Y:N(1) AX1:C0.136076 AX2:N0.133936 Kappa=0.998478;=1.065457;=1.065457;=1.065457;=1.065457;=1.065457; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diphenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diphenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5c@6c] 5.1298 0.0000 -0.0468 -0.1107 0.0000 -0.0501 0.0000 0.0000 0.0527 0.0929 0.0000 -0.0078 -0.0412 0.0000 0.0000 0.0884 -0.0347 0.0049 0.0000 0.0000 0.0102 -0.0019 0.0000 0.0000 0.0188 0.0199 Symmetrie: mz KS: X:C(10) Y:N(18) AX1:C0.136240 AX2:N0.123916 Kappa=0.998786;=1.087266;=1.087266;=1.087266;=1.087266;=1.087266; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenyl-2H-1.2.4-triazol-3(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenyl-2H-1.2.4-triazol-3(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5n1c] 5.1097 0.0000 -0.0447 -0.1131 0.0000 -0.0557 0.0000 0.0000 0.0491 0.0864 0.0000 -0.0029 -0.0462 0.0000 0.0000 0.0839 -0.0384 0.0068 0.0000 0.0000 0.0110 -0.0044 0.0000 0.0000 0.0311 0.0115 Symmetrie: mz KS: X:C(2) Y:N(11) AX1:C0.168729 AX2:N0.104319 Kappa=0.999503;=1.088534;=1.088534;=1.088534;=1.088534;=1.088534; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5c[#5n1h] 5.1008 0.0000 -0.0472 -0.1122 0.0000 -0.0672 0.0000 0.0000 0.0613 0.0919 0.0000 -0.0086 -0.0384 0.0000 0.0000 0.0788 -0.0466 0.0071 0.0000 0.0000 0.0085 -0.0038 0.0000 0.0000 0.0327 0.0098 Symmetrie: mz KS: X:C(4) Y:N(1) AX1:C0.144074 AX2:N0.126421 Kappa=0.998790;=1.072477;=1.072477;=1.072477;=1.072477;=1.072477; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.3-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.3-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#5n[#5c] 5.0750 0.0000 -0.0567 -0.1194 0.0000 -0.0668 0.0000 0.0000 0.0255 0.1078 0.0000 -0.0176 -0.0373 0.0000 0.0000 0.1058 -0.0348 0.0067 0.0000 0.0000 0.0074 -0.0026 0.0000 0.0000 0.0397 0.0194 Symmetrie: mz KS: X:N(4) Y:N(1) AX1:N0.181212 AX2:N0.134188 Kappa=1.001040;=1.065478;=1.065478;=1.065478;=1.065478;=1.065478; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#65c[#65c#6c] 5.1122 0.0000 -0.0966 -0.0773 0.0000 -0.0481 0.0000 0.0000 -0.0873 0.0567 0.0000 -0.0300 -0.0232 0.0000 0.0000 0.0867 -0.0330 0.0072 0.0000 0.0000 -0.0044 -0.0060 0.0000 0.0000 0.0274 0.0244 Symmetrie: mz KS: X:N(8) Y:C(5) AX1:N0.138553 AX2:C0.119066 Kappa=0.999139;=1.074646;=1.074646;=1.074646;=1.074646;=1.074646; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazolium_cation !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c1h]#65c[#65c#6c]1h 4.9268 0.0000 -0.0340 0.0251 0.0000 0.0492 0.0000 0.0000 -0.0612 0.0070 0.0000 -0.0146 0.0086 0.0000 0.0000 0.1607 -0.0312 0.0094 0.0000 0.0000 -0.0046 -0.0122 0.0000 0.0000 0.0069 -0.0190 Symmetrie: mz KS: X:N(5) Y:C(1) AX1:N0.124379 AX2:C0.103890 Kappa=1.012737;=1.039684;=1.039684;=1.039684;=1.039684;=1.039684; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c@6c]#5c[#5c1c] 5.1084 0.0000 -0.0460 -0.1167 0.0000 -0.0588 0.0000 0.0000 0.0529 0.0957 0.0000 -0.0082 -0.0392 0.0000 0.0000 0.0888 -0.0378 0.0067 0.0000 0.0000 0.0090 -0.0033 0.0000 0.0000 0.0272 0.0124 Symmetrie: mz KS: X:C(2) Y:N(6) AX1:C0.138923 AX2:N0.121312 Kappa=1.000036;=1.062134;=1.062134;=1.062134;=1.062134;=1.062134; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c@6c]#5c[#5c1h] 5.1090 0.0000 -0.0507 -0.1091 0.0000 -0.0613 0.0000 0.0000 0.0623 0.0960 0.0000 -0.0089 -0.0381 0.0000 0.0000 0.0893 -0.0308 0.0042 0.0000 0.0000 0.0103 -0.0006 0.0000 0.0000 0.0153 0.0215 Symmetrie: mz KS: X:C(4) Y:N(6) AX1:C0.141922 AX2:N0.119083 Kappa=0.999495;=1.084666;=1.084666;=1.084666;=1.084666;=1.084666; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-diphenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-diphenyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c@6c]#5c[#5c@6c] 5.1078 0.0000 -0.0481 -0.1171 0.0000 -0.0608 0.0000 0.0000 0.0488 0.0958 0.0000 -0.0099 -0.0375 0.0000 0.0000 0.0880 -0.0383 0.0060 0.0000 0.0000 0.0084 -0.0035 0.0000 0.0000 0.0269 0.0103 Symmetrie: mz KS: X:C(1) Y:N(9) AX1:C0.132967 AX2:N0.128873 Kappa=1.000338;=1.058965;=1.058965;=1.058965;=1.058965;=1.058965; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.3.4-oxadiazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c@6c]#5c[#5o1h] 5.0824 0.0000 -0.0461 -0.1068 0.0000 -0.0699 0.0000 0.0000 0.0611 0.0917 0.0000 0.0011 -0.0441 0.0000 0.0000 0.0822 -0.0306 0.0039 0.0000 0.0000 0.0136 -0.0005 0.0000 0.0000 0.0141 0.0238 Symmetrie: mz KS: X:C(4) Y:N(6) AX1:C0.187313 AX2:N0.094499 Kappa=1.002499;=1.109094;=1.109094;=1.109094;=1.109094;=1.109094; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#55c[#5s#55n] 5.0834 0.0000 -0.0746 -0.0964 0.0000 -0.0775 0.0000 0.0000 -0.0740 0.0766 0.0000 -0.0307 -0.0262 0.0000 0.0000 0.0995 -0.0378 0.0109 0.0000 0.0000 -0.0004 -0.0057 0.0000 0.0000 0.0390 0.0189 Symmetrie: mz KS: X:N(7) Y:C(5) AX2:C0.160029 AX1:N0.091060 Kappa=0.998320;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:56 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1c] 5.0835 0.0000 -0.0666 -0.0871 0.0000 -0.1440 0.0000 0.0000 -0.0389 0.0755 0.0000 -0.0288 -0.0216 0.0000 0.0000 0.1076 -0.0378 0.0008 0.0000 0.0000 -0.0067 -0.0058 0.0000 0.0000 0.0290 0.0242 Symmetrie: mz KS: X:C(4) Y:N(1) AX2:N0.196643 AX1:C0.043428 Kappa=1.002542;=1.048096;=1.048096;=1.048096;=1.048096;=1.048096; !!!Here ends Entry from Mon Jan 22 16:32:56 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1c]1c 5.0781 0.0000 -0.0043 0.0336 0.0000 0.0107 0.0000 0.0000 -0.0209 0.0013 0.0000 -0.0107 0.0125 0.0000 0.0000 0.2006 -0.0157 0.0112 0.0000 0.0000 0.0014 -0.0145 0.0000 0.0000 0.0149 0.0135 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.127374 AX2:C0.104232 Kappa=1.006326;=0.949676;=0.949676;=0.949676;=0.949676;=0.949676; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1c]1h 4.9522 0.0000 -0.0012 0.0377 0.0000 0.0175 0.0000 0.0000 -0.0201 0.0020 0.0000 -0.0155 0.0090 0.0000 0.0000 0.1951 -0.0086 0.0141 0.0000 0.0000 0.0033 -0.0182 0.0000 0.0000 0.0052 -0.0015 Symmetrie: mz KS: X:N(6) Y:C(2) AX1:N0.126626 AX2:C0.108039 Kappa=1.011494;=0.966458;=0.966458;=0.966458;=0.966458;=0.966458; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.995667. 5-N#5n[#5c]#5c[#5c1c]@6c 5.0770 0.0000 -0.0051 0.0289 0.0000 0.0073 0.0000 0.0000 -0.0275 0.0085 0.0000 -0.0147 0.0104 0.0000 0.0000 0.2072 -0.0120 0.0095 0.0000 0.0000 -0.0014 -0.0126 0.0000 0.0000 0.0190 0.0138 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.119083 AX2:C0.092854 Kappa=1.006911;=0.933144;=0.933144;=0.933144;=0.933144;=0.933144; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-pyrazol-4-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-pyrazol-4-imine !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1h] 5.0612 0.0000 -0.0483 -0.1015 0.0000 -0.1188 0.0000 0.0000 0.0594 0.1011 0.0000 0.0012 -0.0416 0.0000 0.0000 0.0914 -0.0314 0.0041 0.0000 0.0000 0.0132 0.0063 0.0000 0.0000 0.0239 0.0185 Symmetrie: mz KS: X:C(3) Y:N(5) AX1:C0.189866 AX2:N-0.004350 Kappa=1.002161;=1.091664;=1.091664;=1.091664;=1.091664;=1.091664; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trispyrazolylborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trispyrazolylborate_anion !Degree of planarity (1 is planar): 0.999634. 5-N#5n[#5c]#5c[#5c1h]1b 5.1478 0.0000 -0.0063 -0.0478 0.0000 -0.0401 0.0000 0.0000 0.0102 0.0730 0.0000 0.0070 -0.0148 0.0000 0.0000 0.1984 -0.0627 0.0074 0.0000 0.0000 0.0096 -0.0076 0.0000 0.0000 0.0251 0.0313 Symmetrie: mz KS: X:C(17) Y:N(14) AX2:N0.127222 AX1:C0.111875 Kappa=0.999526;=0.899484;=0.899484;=0.899484;=0.899484;=0.899484; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylpyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylpyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1h]1c 5.0637 0.0000 0.0050 0.0374 0.0000 0.0026 0.0000 0.0000 -0.0264 0.0044 0.0000 -0.0128 0.0134 0.0000 0.0000 0.2050 -0.0230 0.0078 0.0000 0.0000 -0.0037 -0.0138 0.0000 0.0000 0.0361 0.0074 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.133678 AX2:C0.109647 Kappa=1.006876;=0.938043;=0.938043;=0.938043;=0.938043;=0.938043; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-pyrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1h]1h 4.9540 0.0000 0.0034 0.0342 0.0000 0.0034 0.0000 0.0000 -0.0247 0.0046 0.0000 -0.0110 0.0120 0.0000 0.0000 0.1980 -0.0196 0.0132 0.0000 0.0000 0.0042 -0.0196 0.0000 0.0000 0.0115 -0.0203 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.133936 AX2:C0.110087 Kappa=1.010835;=0.960743;=0.960743;=0.960743;=0.960743;=0.960743; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.999786. 5-N#5n[#5c]#5c[#5c1h]@6c 5.0712 0.0000 -0.0058 0.0235 0.0000 -0.0017 0.0000 0.0000 -0.0288 0.0100 0.0000 -0.0157 0.0084 0.0000 0.0000 0.2072 -0.0263 0.0079 0.0000 0.0000 -0.0018 -0.0111 0.0000 0.0000 0.0170 -0.0123 Symmetrie: mz KS: X:N(5) Y:C(4) AX1:N0.121312 AX2:C0.101775 Kappa=1.007276;=0.935098;=0.935098;=0.935098;=0.935098;=0.935098; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.995032. 5-N#5n[#5c]#5c[#5c1n]1h 4.9438 0.0000 0.0032 0.0320 0.0000 0.0302 0.0000 0.0000 -0.0176 0.0083 0.0000 -0.0157 0.0075 0.0000 0.0000 0.1859 -0.0114 0.0144 0.0000 0.0000 0.0015 -0.0162 0.0000 0.0000 0.0027 0.0009 Symmetrie: mz KS: X:N(11) Y:C(2) AX1:N0.118412 AX2:C0.110551 Kappa=1.012117;=0.982188;=0.982188;=0.982188;=0.982188;=0.982188; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazol-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazol-5-amine !Degree of planarity (1 is planar): 0.995354. 5-N#5n[#5c]#5c[#5c1n]@6c 5.0611 0.0000 0.0203 0.0059 0.0000 0.0262 0.0000 0.0000 0.0056 0.0264 0.0000 0.0141 -0.0116 0.0000 0.0000 0.1764 -0.0675 0.0100 0.0000 0.0000 0.0090 -0.0056 0.0000 0.0000 0.0143 0.0120 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.105939 AX1:C0.096341 Kappa=1.008349;=0.970308;=0.970308;=0.970308;=0.970308;=0.970308; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5c1o]1c 5.0464 0.0000 0.0200 0.0084 0.0000 0.0238 0.0000 0.0000 0.0055 0.0211 0.0000 0.0179 -0.0067 0.0000 0.0000 0.1743 -0.0656 0.0123 0.0000 0.0000 0.0102 -0.0081 0.0000 0.0000 0.0088 0.0100 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.118804 AX1:C0.114604 Kappa=1.008381;=0.972514;=0.972514;=0.972514;=0.972514;=0.972514; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.999716. 5-N#5n[#5c]#5c[#5c1o]1h 4.9209 0.0000 0.0055 0.0304 0.0000 0.0247 0.0000 0.0000 -0.0178 0.0115 0.0000 -0.0144 0.0076 0.0000 0.0000 0.1840 -0.0159 0.0147 0.0000 0.0000 0.0018 -0.0154 0.0000 0.0000 0.0020 -0.0024 Symmetrie: mz KS: X:N(11) Y:C(2) AX1:N0.120025 AX2:C0.117749 Kappa=1.012851;=0.979012;=0.979012;=0.979012;=0.979012;=0.979012; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazol-5-ol !Degree of planarity (1 is planar): 0.997338. 5-N#5n[#5c]#5c[#5c1o]@6c 5.0477 0.0000 0.0161 0.0070 0.0000 0.0188 0.0000 0.0000 0.0061 0.0324 0.0000 0.0140 -0.0110 0.0000 0.0000 0.1760 -0.0735 0.0106 0.0000 0.0000 0.0078 -0.0053 0.0000 0.0000 0.0135 0.0158 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.108992 AX1:C0.102374 Kappa=1.008974;=0.962330;=0.962330;=0.962330;=0.962330;=0.962330; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-5-phenyl-1H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-5-phenyl-1H-pyrazole !Degree of planarity (1 is planar): 0.988947. 5-N#5n[#5c]#5c[#5c@6c]1h 4.9408 0.0000 0.0022 0.0361 0.0000 0.0110 0.0000 0.0000 -0.0174 0.0041 0.0000 -0.0126 0.0067 0.0000 0.0000 0.1992 -0.0120 0.0129 0.0000 0.0000 0.0050 -0.0179 0.0000 0.0000 0.0040 -0.0091 Symmetrie: mz KS: X:N(11) Y:C(3) AX1:N0.138527 AX2:C0.100104 Kappa=1.012170;=0.952710;=0.952710;=0.952710;=0.952710;=0.952710; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5n1c] 5.1025 0.0000 -0.0551 -0.0990 0.0000 -0.0867 0.0000 0.0000 0.0145 0.0887 0.0000 -0.0095 -0.0360 0.0000 0.0000 0.0944 -0.0355 0.0060 0.0000 0.0000 0.0041 -0.0027 0.0000 0.0000 0.0297 0.0214 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.155997 AX2:N0.096507 Kappa=1.000060;=1.068793;=1.068793;=1.068793;=1.068793;=1.068793; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5n1h] 5.0935 0.0000 -0.0569 -0.0953 0.0000 -0.0933 0.0000 0.0000 0.0197 0.0918 0.0000 -0.0097 -0.0350 0.0000 0.0000 0.0945 -0.0341 0.0042 0.0000 0.0000 0.0048 -0.0009 0.0000 0.0000 0.0255 0.0224 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.159702 AX2:N0.097388 Kappa=1.000058;=1.083960;=1.083960;=1.083960;=1.083960;=1.083960; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5n1h]1c 5.0841 0.0000 0.0395 0.0101 0.0000 -0.0028 0.0000 0.0000 0.0199 0.0250 0.0000 0.0223 -0.0067 0.0000 0.0000 0.1899 -0.0786 0.0098 0.0000 0.0000 0.0107 -0.0064 0.0000 0.0000 0.0253 0.0322 Symmetrie: mz KS: X:C(3) Y:N(6) AX2:N0.126013 AX1:C0.117918 Kappa=1.005962;=0.943885;=0.943885;=0.943885;=0.943885;=0.943885; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5n1h]1h 4.9652 0.0000 0.0370 0.0113 0.0000 -0.0003 0.0000 0.0000 0.0170 0.0243 0.0000 0.0212 -0.0062 0.0000 0.0000 0.1881 -0.0698 0.0156 0.0000 0.0000 0.0100 -0.0161 0.0000 0.0000 -0.0169 0.0142 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.126421 AX1:C0.117749 Kappa=1.010369;=0.952764;=0.952764;=0.952764;=0.952764;=0.952764; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-1.2.4-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-1.2.4-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5n@6c] 5.1029 0.0000 -0.0575 -0.0979 0.0000 -0.0895 0.0000 0.0000 0.0091 0.0887 0.0000 -0.0112 -0.0340 0.0000 0.0000 0.0944 -0.0359 0.0050 0.0000 0.0000 0.0038 -0.0032 0.0000 0.0000 0.0294 0.0199 Symmetrie: mz KS: X:C(1) Y:N(9) AX1:C0.149448 AX2:N0.105040 Kappa=1.000878;=1.067436;=1.067436;=1.067436;=1.067436;=1.067436; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1.3.4-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1.3.4-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5s1c] 5.0531 0.0000 -0.0796 -0.0837 0.0000 -0.0983 0.0000 0.0000 -0.0587 0.0542 0.0000 -0.0342 -0.0175 0.0000 0.0000 0.1050 -0.0146 0.0087 0.0000 0.0000 -0.0031 -0.0046 0.0000 0.0000 0.0263 0.0175 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.165087 AX1:N0.113117 Kappa=1.000695;=1.049807;=1.049807;=1.049807;=1.049807;=1.049807; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1.3.4-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1.3.4-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5s1h] 5.0431 0.0000 -0.0746 -0.0811 0.0000 -0.1041 0.0000 0.0000 -0.0635 0.0566 0.0000 -0.0337 -0.0172 0.0000 0.0000 0.1010 -0.0194 0.0059 0.0000 0.0000 -0.0051 -0.0030 0.0000 0.0000 0.0281 0.0164 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.169413 AX1:N0.113117 Kappa=1.000801;=1.082074;=1.082074;=1.082074;=1.082074;=1.082074; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.4-thiadiazole-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.4-thiadiazole-2-thiol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[#5s1s] 5.0261 0.0000 -0.0744 -0.0895 0.0000 -0.0826 0.0000 0.0000 -0.0534 0.0610 0.0000 -0.0317 -0.0186 0.0000 0.0000 0.1013 -0.0159 0.0115 0.0000 0.0000 -0.0022 -0.0040 0.0000 0.0000 0.0263 0.0152 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.162659 AX1:N0.113679 Kappa=1.001533;=1.046543;=1.046543;=1.046543;=1.046543;=1.046543; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[2c#5c] 5.0912 0.0000 -0.0582 -0.0973 0.0000 -0.1139 0.0000 0.0000 -0.0189 0.0751 0.0000 -0.0105 -0.0361 0.0000 0.0000 0.1051 -0.0293 0.0002 0.0000 0.0000 0.0103 0.0006 0.0000 0.0000 0.0234 0.0113 Symmetrie: mz KS: X:N(3) Y:C(2) AX1:N0.196643 AX2:C0.065395 Kappa=1.001928;=1.067019;=1.067019;=1.067019;=1.067019;=1.067019; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-3H-pyrazol-3-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-3H-pyrazol-3-imine !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[2n#5c] 5.0788 0.0000 -0.0555 -0.0930 0.0000 -0.1400 0.0000 0.0000 0.0056 0.0780 0.0000 -0.0026 -0.0391 0.0000 0.0000 0.1048 -0.0240 -0.0002 0.0000 0.0000 0.0165 0.0049 0.0000 0.0000 0.0210 0.0174 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.233086 AX2:C-0.006061 Kappa=1.004036;=1.059314;=1.059314;=1.059314;=1.059314;=1.059314; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-4-hydrazono-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-4-hydrazono-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[2o#5c]1h 4.9852 0.0000 0.0378 -0.0009 0.0000 0.0492 0.0000 0.0000 0.0164 0.0263 0.0000 0.0178 -0.0110 0.0000 0.0000 0.1635 -0.0538 0.0172 0.0000 0.0000 0.0082 -0.0034 0.0000 0.0000 0.0043 0.0034 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.097258 AX2:N0.091949 Kappa=1.008388;=1.019698;=1.019698;=1.019698;=1.019698;=1.019698; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-imino-1-phenyl-1H-pyrazol-5(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-imino-1-phenyl-1H-pyrazol-5(4H)-one !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[2o#5c]@6c 5.0527 0.0000 0.0226 -0.0144 0.0000 0.0440 0.0000 0.0000 0.0186 0.0376 0.0000 0.0199 -0.0107 0.0000 0.0000 0.1410 -0.0599 0.0107 0.0000 0.0000 0.0083 0.0035 0.0000 0.0000 0.0004 0.0068 Symmetrie: mz KS: X:C(12) Y:N(4) AX1:C0.083124 AX2:N0.078368 Kappa=1.009799;=1.061449;=1.061449;=1.061449;=1.061449;=1.061449; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4phenyl-2.4-dihydro-3H-1.2.4-triazol-3-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4phenyl-2.4-dihydro-3H-1.2.4-triazol-3-one !Degree of planarity (1 is planar): 0.999997. 5-N#5n[#5c]#5c[2o#5n]1c 5.0728 0.0000 0.0281 -0.0025 0.0000 0.0522 0.0000 0.0000 0.0101 0.0332 0.0000 0.0184 -0.0041 0.0000 0.0000 0.1557 -0.0373 0.0127 0.0000 0.0000 0.0062 0.0008 0.0000 0.0000 0.0075 0.0218 Symmetrie: mz KS: X:C(8) Y:N(10) AX2:N0.107209 AX1:C0.095835 Kappa=1.007852;=1.044563;=1.044563;=1.044563;=1.044563;=1.044563; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyl-2H-1.2.4-triazol-3(4H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenyl-2H-1.2.4-triazol-3(4H)-one !Degree of planarity (1 is planar): 0.999419. 5-N#5n[#5c]#5c[2o#5n]1h 4.9813 0.0000 -0.0134 0.0305 0.0000 0.0498 0.0000 0.0000 -0.0290 0.0138 0.0000 -0.0158 0.0103 0.0000 0.0000 0.1711 -0.0097 0.0169 0.0000 0.0000 -0.0027 -0.0089 0.0000 0.0000 0.0027 0.0024 Symmetrie: mz KS: X:N(4) Y:C(2) AX1:N0.108071 AX2:C0.091228 Kappa=1.009400;=1.021579;=1.021579;=1.021579;=1.021579;=1.021579; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.3.4-oxadiazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#5c[2o#5o]@6c 5.0539 0.0000 0.0175 -0.0115 0.0000 0.0426 0.0000 0.0000 0.0086 0.0423 0.0000 0.0171 -0.0103 0.0000 0.0000 0.1490 -0.0558 0.0130 0.0000 0.0000 0.0064 0.0058 0.0000 0.0000 0.0097 0.0158 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.094499 AX1:C0.086399 Kappa=1.009111;=1.043016;=1.043016;=1.043016;=1.043016;=1.043016; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#65c[#65c#6c]1c 5.0810 0.0000 -0.0043 0.0272 0.0000 0.0327 0.0000 0.0000 -0.0258 0.0089 0.0000 -0.0078 0.0093 0.0000 0.0000 0.1860 -0.0166 0.0097 0.0000 0.0000 -0.0008 -0.0098 0.0000 0.0000 0.0254 0.0214 Symmetrie: mz KS: X:N(3) Y:C(5) AX1:N0.122022 AX2:C0.101085 Kappa=1.007363;=0.994881;=0.994881;=0.994881;=0.994881;=0.994881; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#65c[#65c#6c]1h 4.9577 0.0000 0.0246 0.0076 0.0000 0.0327 0.0000 0.0000 0.0121 0.0226 0.0000 0.0112 -0.0067 0.0000 0.0000 0.1724 -0.0571 0.0131 0.0000 0.0000 0.0098 -0.0118 0.0000 0.0000 -0.0230 0.0056 Symmetrie: mz KS: X:C(1) Y:N(5) AX2:N0.123989 AX1:C0.100901 Kappa=1.011182;=0.999258;=0.999258;=0.999258;=0.999258;=0.999258; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-indazole !Degree of planarity (1 is planar): 0.998816. 5-N#5n[#5c]#65c[#65c#6c]@6c 5.0651 0.0000 -0.0089 0.0127 0.0000 0.0318 0.0000 0.0000 -0.0287 0.0134 0.0000 -0.0129 0.0077 0.0000 0.0000 0.1824 -0.0148 0.0097 0.0000 0.0000 -0.0024 -0.0086 0.0000 0.0000 0.0108 -0.0130 Symmetrie: mz KS: X:N(3) Y:C(11) AX1:N0.109720 AX2:C0.088631 Kappa=1.008741;=0.993274;=0.993274;=0.993274;=0.993274;=0.993274; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 0.994970. 5-N#5n[#5c]#65c[#6n#65c]1h 4.9381 0.0000 -0.0041 0.0303 0.0000 0.0321 0.0000 0.0000 -0.0238 0.0058 0.0000 -0.0134 0.0084 0.0000 0.0000 0.1814 -0.0158 0.0132 0.0000 0.0000 0.0010 -0.0124 0.0000 0.0000 0.0031 -0.0148 Symmetrie: mz KS: X:N(3) Y:C(5) AX1:N0.123559 AX2:C0.108428 Kappa=1.012145;=0.992247;=0.992247;=0.992247;=0.992247;=0.992247; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5c]#65c[#6n#65c]@6c 5.0820 0.0000 -0.0083 0.0206 0.0000 0.0184 0.0000 0.0000 -0.0368 0.0196 0.0000 -0.0138 0.0082 0.0000 0.0000 0.2006 -0.0138 0.0106 0.0000 0.0000 -0.0057 -0.0045 0.0000 0.0000 0.0281 0.0134 Symmetrie: mz KS: X:N(3) Y:C(11) AX1:N0.113597 AX2:C0.085680 Kappa=1.007045;=0.945987;=0.945987;=0.945987;=0.945987;=0.945987; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n1h]#5c[#5n1h] 5.0533 0.0000 -0.0986 -0.0749 0.0000 -0.0866 0.0000 0.0000 -0.0816 0.0583 0.0000 -0.0328 -0.0170 0.0000 0.0000 0.0782 -0.0402 0.0070 0.0000 0.0000 -0.0055 -0.0051 0.0000 0.0000 0.0275 0.0110 Symmetrie: mz KS: X:N(1) Y:C(4) AX1:N0.155834 AX2:C0.140269 Kappa=1.001267;=1.064341;=1.064341;=1.064341;=1.064341;=1.064341; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n1h]#5n[#5c] 5.0436 0.0000 -0.0597 -0.1115 0.0000 -0.0877 0.0000 0.0000 0.0211 0.1007 0.0000 -0.0182 -0.0334 0.0000 0.0000 0.1032 -0.0356 0.0046 0.0000 0.0000 0.0075 -0.0002 0.0000 0.0000 0.0300 0.0165 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.173500 AX2:N0.157386 Kappa=1.003264;=1.086350;=1.086350;=1.086350;=1.086350;=1.086350; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.3-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.3-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5c1h] 5.1100 0.0000 -0.0600 -0.0847 0.0000 -0.1122 0.0000 0.0000 -0.0505 0.0667 0.0000 -0.0171 -0.0278 0.0000 0.0000 0.1039 -0.0185 0.0026 0.0000 0.0000 0.0018 -0.0040 0.0000 0.0000 0.0347 0.0269 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.181212 AX2:C0.102004 Kappa=1.000241;=1.070779;=1.070779;=1.070779;=1.070779;=1.070779; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-1.2.3-triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-1.2.3-triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5c1h]1h 4.9821 0.0000 0.0190 0.0390 0.0000 -0.0115 0.0000 0.0000 -0.0258 0.0044 0.0000 -0.0040 0.0126 0.0000 0.0000 0.2124 -0.0284 0.0155 0.0000 0.0000 0.0033 -0.0218 0.0000 0.0000 0.0199 -0.0152 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.134188 AX2:C0.112284 Kappa=1.009368;=0.923261;=0.923261;=0.923261;=0.923261;=0.923261; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1c] 5.1060 0.0000 -0.0599 -0.0892 0.0000 -0.0893 0.0000 0.0000 0.0085 0.0868 0.0000 -0.0138 -0.0314 0.0000 0.0000 0.0903 -0.0418 0.0054 0.0000 0.0000 0.0028 -0.0014 0.0000 0.0000 0.0323 0.0208 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.148703 AX2:N0.119146 Kappa=1.000715;=1.063451;=1.063451;=1.063451;=1.063451;=1.063451; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1c]1c 5.1129 0.0000 0.0359 0.0157 0.0000 -0.0072 0.0000 0.0000 0.0188 0.0216 0.0000 0.0177 0.0002 0.0000 0.0000 0.2017 -0.0923 0.0171 0.0000 0.0000 0.0083 -0.0106 0.0000 0.0000 0.0290 0.0320 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.126747 AX1:C0.116522 Kappa=1.004720;=0.894512;=0.894512;=0.894512;=0.894512;=0.894512; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1c]1h 4.9913 0.0000 0.0297 0.0186 0.0000 0.0057 0.0000 0.0000 0.0132 0.0154 0.0000 0.0131 -0.0053 0.0000 0.0000 0.1578 -0.0735 0.0120 0.0000 0.0000 0.0081 -0.0098 0.0000 0.0000 0.0081 0.0162 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.129074 AX1:C0.116935 Kappa=1.005245;=1.025402;=1.025402;=1.025402;=1.025402;=1.025402; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 0.996943. 5-N#5n[#5n]#5c[#5n1c]@6c 5.1149 0.0000 0.0311 0.0118 0.0000 -0.0113 0.0000 0.0000 0.0188 0.0318 0.0000 0.0182 -0.0025 0.0000 0.0000 0.2041 -0.1023 0.0155 0.0000 0.0000 0.0100 -0.0083 0.0000 0.0000 0.0295 0.0341 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.117972 AX1:C0.108748 Kappa=1.005513;=0.881914;=0.881914;=0.881914;=0.881914;=0.881914; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1h] 5.0930 0.0000 -0.0672 -0.0856 0.0000 -0.1064 0.0000 0.0000 -0.0468 0.0693 0.0000 -0.0199 -0.0260 0.0000 0.0000 0.0987 -0.0214 0.0035 0.0000 0.0000 0.0039 -0.0036 0.0000 0.0000 0.0299 0.0185 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.173500 AX2:C0.110917 Kappa=1.001563;=1.068042;=1.068042;=1.068042;=1.068042;=1.068042; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-tetrazole !Degree of planarity (1 is planar): 0.997749. 5-N#5n[#5n]#5c[#5n1h]1c 5.1380 0.0000 0.0077 0.0428 0.0000 -0.0194 0.0000 0.0000 -0.0313 0.0083 0.0000 -0.0060 0.0172 0.0000 0.0000 0.2251 -0.0464 0.0122 0.0000 0.0000 0.0014 -0.0136 0.0000 0.0000 0.0521 0.0263 Symmetrie: mz KS: X:N(6) Y:C(3) AX1:N0.130669 AX2:C0.121538 Kappa=1.002185;=0.893944;=0.893944;=0.893944;=0.893944;=0.893944; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1h]1h 4.9343 0.0000 0.0105 0.0367 0.0000 -0.0023 0.0000 0.0000 -0.0241 0.0081 0.0000 -0.0075 0.0119 0.0000 0.0000 0.1787 -0.0284 0.0140 0.0000 0.0000 0.0013 -0.0143 0.0000 0.0000 0.0216 -0.0011 Symmetrie: mz KS: X:N(1) Y:C(4) AX1:N0.131549 AX2:C0.121490 Kappa=1.011781;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 0.999755. 5-N#5n[#5n]#5c[#5n1h]@6c 5.1147 0.0000 0.0341 0.0135 0.0000 -0.0237 0.0000 0.0000 0.0196 0.0396 0.0000 0.0169 -0.0038 0.0000 0.0000 0.2086 -0.1036 0.0117 0.0000 0.0000 0.0108 -0.0092 0.0000 0.0000 0.0355 0.0406 Symmetrie: mz KS: X:C(8) Y:N(11) AX2:N0.123586 AX1:C0.115840 Kappa=1.005138;=0.879297;=0.879297;=0.879297;=0.879297;=0.879297; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazol-5-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1o] 5.0985 0.0000 -0.0642 -0.0792 0.0000 -0.0668 0.0000 0.0000 0.0076 0.0854 0.0000 -0.0145 -0.0287 0.0000 0.0000 0.0815 -0.0410 0.0061 0.0000 0.0000 0.0020 -0.0005 0.0000 0.0000 0.0313 0.0143 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.155836 AX2:N0.120007 Kappa=1.002558;=1.103233;=1.103233;=1.103233;=1.103233;=1.103233; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazol-5-ol !Degree of planarity (1 is planar): 0.997645. 5-N#5n[#5n]#5c[#5n1o]@6c 5.0946 0.0000 0.0203 0.0120 0.0000 0.0140 0.0000 0.0000 0.0063 0.0299 0.0000 0.0159 -0.0033 0.0000 0.0000 0.1762 -0.0907 0.0148 0.0000 0.0000 0.0083 -0.0059 0.0000 0.0000 0.0278 0.0250 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.110857 AX2:N0.107228 Kappa=1.007658;=0.935400;=0.935400;=0.935400;=0.935400;=0.935400; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1s] 5.0949 0.0000 -0.0698 -0.0833 0.0000 -0.0790 0.0000 0.0000 0.0004 0.0888 0.0000 -0.0143 -0.0336 0.0000 0.0000 0.0943 -0.0448 0.0137 0.0000 0.0000 0.0050 -0.0006 0.0000 0.0000 0.0337 0.0322 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.147449 AX2:N0.118815 Kappa=0.997728;=1.048229;=1.048229;=1.048229;=1.048229;=1.048229; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1s]1c 5.0812 0.0000 0.0246 0.0179 0.0000 -0.0011 0.0000 0.0000 0.0125 0.0314 0.0000 0.0158 -0.0012 0.0000 0.0000 0.2082 -0.0970 0.0250 0.0000 0.0000 0.0067 -0.0129 0.0000 0.0000 0.0305 0.0345 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.121790 AX1:C0.118525 Kappa=1.003040;=0.871809;=0.871809;=0.871809;=0.871809;=0.871809; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n1s]1h 4.8689 0.0000 0.0256 0.0209 0.0000 0.0170 0.0000 0.0000 0.0102 0.0244 0.0000 0.0100 -0.0013 0.0000 0.0000 0.1582 -0.0759 0.0160 0.0000 0.0000 0.0031 -0.0154 0.0000 0.0000 0.0004 0.0114 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.123850 AX1:C0.118110 Kappa=1.011988;=0.973663;=0.973663;=0.973663;=0.973663;=0.973663; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazol-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazol-5-thiol !Degree of planarity (1 is planar): 0.999716. 5-N#5n[#5n]#5c[#5n1s]@6c 5.0818 0.0000 0.0174 0.0136 0.0000 0.0054 0.0000 0.0000 0.0108 0.0388 0.0000 0.0173 -0.0018 0.0000 0.0000 0.1936 -0.1025 0.0195 0.0000 0.0000 0.0089 -0.0085 0.0000 0.0000 0.0259 0.0344 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.112114 AX1:C0.109873 Kappa=1.004331;=0.891462;=0.891462;=0.891462;=0.891462;=0.891462; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n@6c] 5.1140 0.0000 -0.0608 -0.0856 0.0000 -0.0894 0.0000 0.0000 0.0043 0.0870 0.0000 -0.0148 -0.0291 0.0000 0.0000 0.0899 -0.0416 0.0043 0.0000 0.0000 0.0023 -0.0022 0.0000 0.0000 0.0323 0.0190 Symmetrie: mz KS: X:C(1) Y:N(9) AX1:C0.142653 AX2:N0.126165 Kappa=1.001505;=1.072293;=1.072293;=1.072293;=1.072293;=1.072293; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5c[#5n@6c]1h 4.9718 0.0000 0.0132 0.0448 0.0000 0.0003 0.0000 0.0000 -0.0247 0.0061 0.0000 -0.0085 0.0114 0.0000 0.0000 0.2102 -0.0290 0.0181 0.0000 0.0000 0.0018 -0.0184 0.0000 0.0000 0.0271 0.0052 Symmetrie: mz KS: X:N(10) Y:C(1) AX1:N0.131353 AX2:C0.114787 Kappa=1.010659;=0.915881;=0.915881;=0.915881;=0.915881;=0.915881; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5n[#5c1c] 5.0571 0.0000 -0.0516 -0.1290 0.0000 -0.0786 0.0000 0.0000 0.0476 0.1168 0.0000 -0.0138 -0.0409 0.0000 0.0000 0.1144 -0.0204 0.0081 0.0000 0.0000 0.0118 -0.0037 0.0000 0.0000 0.0313 0.0249 Symmetrie: mz KS: X:N(5) Y:N(2) AX1:N0.191548 AX2:N0.130669 Kappa=1.003377;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5n[#5c1h] 5.0789 0.0000 -0.0463 -0.1115 0.0000 -0.0758 0.0000 0.0000 0.0348 0.1069 0.0000 -0.0118 -0.0373 0.0000 0.0000 0.1051 -0.0288 0.0043 0.0000 0.0000 0.0115 -0.0018 0.0000 0.0000 0.0293 0.0228 Symmetrie: mz KS: X:N(2) Y:N(5) AX1:N0.194018 AX2:N0.131549 Kappa=1.003084;=1.086236;=1.086236;=1.086236;=1.086236;=1.086236; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5n[#5c@6c] 5.0561 0.0000 -0.0479 -0.1189 0.0000 -0.0702 0.0000 0.0000 0.0433 0.1095 0.0000 -0.0121 -0.0381 0.0000 0.0000 0.1021 -0.0183 0.0040 0.0000 0.0000 0.0112 -0.0002 0.0000 0.0000 0.0253 0.0268 Symmetrie: mz KS: X:N(10) Y:N(1) AX1:N0.194702 AX2:N0.123586 Kappa=1.003625;=1.071071;=1.071071;=1.071071;=1.071071;=1.071071; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5n[#5c] 5.0775 0.0000 -0.0580 -0.0995 0.0000 -0.0995 0.0000 0.0000 -0.0197 0.0921 0.0000 -0.0134 -0.0349 0.0000 0.0000 0.1152 -0.0208 0.0031 0.0000 0.0000 0.0061 -0.0010 0.0000 0.0000 0.0243 0.0271 Symmetrie: mz KS: X:N(1) Y:N(3) AX1:N0.194018 AX2:N0.117665 Kappa=1.003455;=1.091095;=1.091095;=1.091095;=1.091095;=1.091095; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-tetrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-tetrazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#5n[#5c]1h 4.9740 0.0000 0.0277 0.0211 0.0000 -0.0146 0.0000 0.0000 -0.0110 0.0294 0.0000 0.0083 -0.0014 0.0000 0.0000 0.2476 -0.0302 0.0224 0.0000 0.0000 0.0097 -0.0211 0.0000 0.0000 0.0048 0.0041 Symmetrie: mz KS: X:N(2) Y:N(5) AX1:N0.157386 AX2:N0.155834 Kappa=1.011551;=0.902994;=0.902994;=0.902994;=0.902994;=0.902994; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d][1.2.3]triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d][1.2.3]triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#65c[#65c#6c] 5.1014 0.0000 -0.0549 -0.0894 0.0000 -0.1060 0.0000 0.0000 -0.0380 0.0670 0.0000 -0.0115 -0.0304 0.0000 0.0000 0.1012 -0.0200 -0.0008 0.0000 0.0000 0.0059 -0.0008 0.0000 0.0000 0.0231 0.0142 Symmetrie: mz KS: X:N(8) Y:C(6) AX1:N0.194219 AX2:C0.086178 Kappa=1.002826;=1.085277;=1.085277;=1.085277;=1.085277;=1.085277; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d][1.2.3]triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d][1.2.3]triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#65c[#65c#6c]1h 4.9965 0.0000 0.0144 0.0366 0.0000 0.0193 0.0000 0.0000 -0.0263 0.0075 0.0000 -0.0046 0.0048 0.0000 0.0000 0.2020 -0.0149 0.0151 0.0000 0.0000 0.0019 -0.0152 0.0000 0.0000 0.0242 0.0124 Symmetrie: mz KS: X:N(8) Y:C(1) AX1:N0.120663 AX2:C0.103932 Kappa=1.009171;=0.949494;=0.949494;=0.949494;=0.949494;=0.949494; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5n]#65c[#6n#65c]1o 5.0253 0.0000 0.0371 0.1018 0.0000 0.0346 0.0000 0.0000 0.0286 -0.0491 0.0000 0.0109 0.0382 0.0000 0.0000 0.2324 -0.0165 0.0146 0.0000 0.0000 0.0007 -0.0176 0.0000 0.0000 0.0178 -0.0001 Symmetrie: mz KS: X:N(3) Y:C(10) AX1:N0.146545 AX2:C0.111226 Kappa=1.011059;=0.936730;=0.936730;=0.936730;=0.936730;=0.936730; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo-d-1.2.3-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo-d-1.2.3-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#5s]#65c[#65c#6c] 5.0500 0.0000 -0.0449 -0.0907 0.0000 -0.1305 0.0000 0.0000 -0.0294 0.0526 0.0000 -0.0078 -0.0336 0.0000 0.0000 0.1103 -0.0023 0.0033 0.0000 0.0000 0.0093 -0.0022 0.0000 0.0000 0.0182 0.0245 Symmetrie: mz KS: X:N(8) Y:C(1) AX1:N0.220042 AX2:C0.083696 Kappa=1.003505;=1.051938;=1.051938;=1.051938;=1.051938;=1.051938; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1c]#5c[#65c1c] 5.1102 0.0000 -0.0435 -0.1103 0.0000 -0.0797 0.0000 0.0000 0.0495 0.0932 0.0000 -0.0065 -0.0408 0.0000 0.0000 0.0949 -0.0384 0.0051 0.0000 0.0000 0.0096 -0.0040 0.0000 0.0000 0.0293 0.0170 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.145089 AX2:N0.117677 Kappa=1.000407;=1.061650;=1.061650;=1.061650;=1.061650;=1.061650; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1c]#5c[#65c1h] 5.0948 0.0000 -0.0478 -0.1061 0.0000 -0.0862 0.0000 0.0000 0.0589 0.0974 0.0000 -0.0065 -0.0396 0.0000 0.0000 0.0925 -0.0242 0.0036 0.0000 0.0000 0.0118 -0.0017 0.0000 0.0000 0.0146 0.0280 Symmetrie: mz KS: X:C(4) Y:N(2) AX1:C0.146488 AX2:N0.122022 Kappa=1.000702;=1.077610;=1.077610;=1.077610;=1.077610;=1.077610; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1h]#5c[#65c1.5c] 5.1076 0.0000 -0.0408 -0.1144 0.0000 -0.0863 0.0000 0.0000 0.0473 0.0955 0.0000 -0.0074 -0.0404 0.0000 0.0000 0.0932 -0.0334 0.0061 0.0000 0.0000 0.0107 -0.0026 0.0000 0.0000 0.0310 0.0213 Symmetrie: mz KS: X:C(11) Y:N(13) AX1:C0.136275 AX2:N0.132348 Kappa=0.999919;=1.060254;=1.060254;=1.060254;=1.060254;=1.060254; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:57 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1h]#5c[#65c1c] 5.1060 0.0000 -0.0412 -0.1126 0.0000 -0.0805 0.0000 0.0000 0.0480 0.0943 0.0000 -0.0053 -0.0421 0.0000 0.0000 0.0924 -0.0394 0.0044 0.0000 0.0000 0.0104 -0.0040 0.0000 0.0000 0.0316 0.0158 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.146422 AX2:N0.119976 Kappa=1.000269;=1.068451;=1.068451;=1.068451;=1.068451;=1.068451; !!!Here ends Entry from Mon Jan 22 16:32:57 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1h]#5c[#65c1h] 5.0952 0.0000 -0.0445 -0.1100 0.0000 -0.0881 0.0000 0.0000 0.0513 0.0973 0.0000 -0.0068 -0.0411 0.0000 0.0000 0.0915 -0.0394 0.0044 0.0000 0.0000 0.0096 -0.0033 0.0000 0.0000 0.0358 0.0184 Symmetrie: mz KS: X:C(7) Y:N(2) AX1:C0.147962 AX2:N0.123989 Kappa=1.000269;=1.067860;=1.067860;=1.067860;=1.067860;=1.067860; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazolium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazolium_cation !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1h]#5c[#65c1h]1h 4.9029 0.0000 -0.0304 0.0337 0.0000 0.0094 0.0000 0.0000 -0.0569 0.0018 0.0000 -0.0218 0.0152 0.0000 0.0000 0.1702 -0.0244 0.0084 0.0000 0.0000 -0.0026 -0.0171 0.0000 0.0000 0.0112 0.0001 Symmetrie: mz KS: X:N(2) Y:C(7) AX2:C0.133105 AX1:N0.124379 Kappa=1.012737;=1.039684;=1.039684;=1.039684;=1.039684;=1.039684; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d][1.2.3]triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d][1.2.3]triazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1h]#5n[#65c] 5.0544 0.0000 -0.0550 -0.1189 0.0000 -0.0867 0.0000 0.0000 0.0355 0.1110 0.0000 -0.0129 -0.0389 0.0000 0.0000 0.1097 -0.0201 0.0032 0.0000 0.0000 0.0130 -0.0023 0.0000 0.0000 0.0211 0.0254 Symmetrie: mz KS: X:N(7) Y:N(9) AX1:N0.194219 AX2:N0.120663 Kappa=1.003369;=1.074343;=1.074343;=1.074343;=1.074343;=1.074343; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c1o]#5n[#65c] 5.0215 0.0000 -0.0518 -0.1192 0.0000 -0.0767 0.0000 0.0000 0.0280 0.1112 0.0000 -0.0137 -0.0378 0.0000 0.0000 0.1007 -0.0174 0.0064 0.0000 0.0000 0.0118 -0.0015 0.0000 0.0000 0.0201 0.0262 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.174188 AX2:N0.146545 Kappa=1.005562;=1.091025;=1.091025;=1.091025;=1.091025;=1.091025; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c@6c]#5c[#65c1c] 5.1035 0.0000 -0.0428 -0.1135 0.0000 -0.0761 0.0000 0.0000 0.0525 0.0962 0.0000 -0.0051 -0.0410 0.0000 0.0000 0.0934 -0.0357 0.0052 0.0000 0.0000 0.0100 -0.0028 0.0000 0.0000 0.0274 0.0160 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.150503 AX2:N0.109720 Kappa=1.000954;=1.067311;=1.067311;=1.067311;=1.067311;=1.067311; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c@6c]#5c[#65c1h] 5.0879 0.0000 -0.0450 -0.1110 0.0000 -0.0867 0.0000 0.0000 0.0585 0.1032 0.0000 -0.0034 -0.0410 0.0000 0.0000 0.0915 -0.0208 0.0044 0.0000 0.0000 0.0131 -0.0002 0.0000 0.0000 0.0172 0.0285 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.153154 AX2:N0.113597 Kappa=1.001183;=1.082414;=1.082414;=1.082414;=1.082414;=1.082414; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c]#5c[#65c1c]1c 5.0850 0.0000 -0.0046 0.0336 0.0000 -0.0197 0.0000 0.0000 -0.0209 -0.0026 0.0000 -0.0105 0.0203 0.0000 0.0000 0.2197 -0.0147 0.0118 0.0000 0.0000 0.0032 -0.0190 0.0000 0.0000 0.0202 -0.0099 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.129852 AX2:C0.110314 Kappa=1.004923;=0.910149;=0.910149;=0.910149;=0.910149;=0.910149; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c]#5c[#65c1c]1h 4.9463 0.0000 0.0009 0.0422 0.0000 -0.0171 0.0000 0.0000 -0.0183 -0.0031 0.0000 -0.0134 0.0159 0.0000 0.0000 0.2116 -0.0080 0.0137 0.0000 0.0000 0.0056 -0.0230 0.0000 0.0000 0.0098 -0.0194 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.134414 AX2:C0.113833 Kappa=1.010981;=0.932888;=0.932888;=0.932888;=0.932888;=0.932888; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c]#5c[#65c1h]1c 5.0941 0.0000 -0.0026 0.0362 0.0000 -0.0318 0.0000 0.0000 -0.0242 -0.0024 0.0000 -0.0107 0.0203 0.0000 0.0000 0.2300 -0.0177 0.0091 0.0000 0.0000 0.0006 -0.0216 0.0000 0.0000 0.0219 -0.0081 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.137861 AX2:C0.114753 Kappa=1.004242;=0.896898;=0.896898;=0.896898;=0.896898;=0.896898; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indazole !Degree of planarity (1 is planar): 1.000000. 5-N#5n[#65c]#5c[#65c1h]1h 4.9600 0.0000 0.0033 0.0409 0.0000 -0.0238 0.0000 0.0000 -0.0239 -0.0007 0.0000 -0.0107 0.0164 0.0000 0.0000 0.2158 -0.0123 0.0126 0.0000 0.0000 0.0059 -0.0234 0.0000 0.0000 0.0126 -0.0196 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.138553 AX2:C0.115410 Kappa=1.010409;=0.929205;=0.929205;=0.929205;=0.929205;=0.929205; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5c1c] 5.0559 0.0000 -0.0493 -0.1238 0.0000 -0.0320 0.0000 0.0000 0.1004 0.1122 0.0000 -0.0071 -0.0415 0.0000 0.0000 0.0934 -0.0421 0.0074 0.0000 0.0000 0.0134 -0.0047 0.0000 0.0000 0.0398 0.0225 Symmetrie: mz KS: X:C(2) Y:O(4) AX1:C0.155841 AX2:O0.019439 Kappa=1.002290;=1.077119;=1.077119;=1.077119;=1.077119;=1.077119; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5c1h] 5.0357 0.0000 -0.0544 -0.1207 0.0000 -0.0381 0.0000 0.0000 0.1048 0.1123 0.0000 -0.0075 -0.0397 0.0000 0.0000 0.0890 -0.0425 0.0075 0.0000 0.0000 0.0133 -0.0036 0.0000 0.0000 0.0419 0.0249 Symmetrie: mz KS: X:C(1) Y:O(4) AX1:C0.158105 AX2:O0.018976 Kappa=1.002434;=1.084385;=1.084385;=1.084385;=1.084385;=1.084385; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylisoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylisoxazol-3-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5c1n] 5.0814 0.0000 -0.0544 -0.1217 0.0000 -0.0001 0.0000 0.0000 0.0950 0.1083 0.0000 -0.0070 -0.0400 0.0000 0.0000 0.0900 -0.0420 0.0101 0.0000 0.0000 0.0127 -0.0036 0.0000 0.0000 0.0429 0.0195 Symmetrie: mz KS: X:C(2) Y:O(4) AX1:C0.152826 AX2:O0.011091 Kappa=1.001014;=1.079258;=1.079258;=1.079258;=1.079258;=1.079258; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-ol !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5c1o] 5.0801 0.0000 -0.0509 -0.1195 0.0000 -0.0022 0.0000 0.0000 0.0922 0.1059 0.0000 -0.0062 -0.0395 0.0000 0.0000 0.0878 -0.0415 0.0106 0.0000 0.0000 0.0123 -0.0036 0.0000 0.0000 0.0426 0.0204 Symmetrie: mz KS: X:C(2) Y:O(4) AX1:C0.156769 AX2:O0.013910 Kappa=1.001029;=1.086209;=1.086209;=1.086209;=1.086209;=1.086209; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5c@6c] 5.0561 0.0000 -0.0523 -0.1253 0.0000 -0.0312 0.0000 0.0000 0.0961 0.1127 0.0000 -0.0077 -0.0403 0.0000 0.0000 0.0927 -0.0428 0.0069 0.0000 0.0000 0.0131 -0.0047 0.0000 0.0000 0.0392 0.0215 Symmetrie: mz KS: X:C(1) Y:O(9) AX1:C0.149357 AX2:O0.024337 Kappa=1.002849;=1.073875;=1.073875;=1.073875;=1.073875;=1.073875; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1.2.4-oxadiazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1.2.4-oxadiazol-3-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5n1.5n] 5.0883 0.0000 -0.0604 -0.1134 0.0000 0.0189 0.0000 0.0000 0.1073 0.1077 0.0000 -0.0066 -0.0374 0.0000 0.0000 0.0756 -0.0339 0.0121 0.0000 0.0000 0.0147 0.0017 0.0000 0.0000 0.0344 0.0268 Symmetrie: mz KS: X:C(3) Y:O(5) AX1:C0.148800 AX2:O-0.006828 Kappa=0.999552;=1.113700;=1.113700;=1.113700;=1.113700;=1.113700; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5n1h] 5.0407 0.0000 -0.0526 -0.1148 0.0000 -0.0327 0.0000 0.0000 0.1121 0.1098 0.0000 -0.0053 -0.0409 0.0000 0.0000 0.0831 -0.0406 0.0066 0.0000 0.0000 0.0144 0.0006 0.0000 0.0000 0.0289 0.0264 Symmetrie: mz KS: X:C(4) Y:O(6) AX1:C0.165024 AX2:O0.008822 Kappa=1.002204;=1.112529;=1.112529;=1.112529;=1.112529;=1.112529; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5n@5c] 5.0415 0.0000 -0.0545 -0.1238 0.0000 -0.0216 0.0000 0.0000 0.1079 0.1062 0.0000 -0.0067 -0.0390 0.0000 0.0000 0.0829 -0.0470 0.0088 0.0000 0.0000 0.0133 -0.0034 0.0000 0.0000 0.0411 0.0151 Symmetrie: mz KS: X:C(2) Y:O(4) AX1:C0.155143 AX2:O0.009844 Kappa=1.003131;=1.082829;=1.082829;=1.082829;=1.082829;=1.082829; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[#5n@6c] 5.0498 0.0000 -0.0530 -0.1235 0.0000 -0.0245 0.0000 0.0000 0.1069 0.1074 0.0000 -0.0062 -0.0389 0.0000 0.0000 0.0839 -0.0467 0.0081 0.0000 0.0000 0.0134 -0.0040 0.0000 0.0000 0.0413 0.0160 Symmetrie: mz KS: X:C(1) Y:O(9) AX1:C0.154800 AX2:O0.013168 Kappa=1.002995;=1.084232;=1.084232;=1.084232;=1.084232;=1.084232; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazol-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazol-3-amine !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5c]#5c[1.5n#5c] 5.0835 0.0000 -0.0555 -0.1217 0.0000 0.0094 0.0000 0.0000 0.0981 0.1069 0.0000 -0.0072 -0.0391 0.0000 0.0000 0.0876 -0.0434 0.0110 0.0000 0.0000 0.0124 -0.0031 0.0000 0.0000 0.0429 0.0171 Symmetrie: mz KS: X:C(2) Y:O(4) AX1:C0.160515 AX2:O0.008496 Kappa=1.001205;=1.078671;=1.078671;=1.078671;=1.078671;=1.078671; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.5-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.5-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5n]#5c[#5c1h] 5.0159 0.0000 -0.0533 -0.1065 0.0000 -0.0754 0.0000 0.0000 0.0902 0.1061 0.0000 -0.0070 -0.0382 0.0000 0.0000 0.0911 -0.0402 0.0044 0.0000 0.0000 0.0144 -0.0013 0.0000 0.0000 0.0350 0.0321 Symmetrie: mz KS: X:C(2) Y:O(5) AX1:C0.163451 AX2:O0.047741 Kappa=1.004358;=1.091489;=1.091489;=1.091489;=1.091489;=1.091489; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c][1.2.5]oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c][1.2.5]oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#5n]#65c[#65c#6c] 5.0329 0.0000 -0.0576 -0.1064 0.0000 -0.0582 0.0000 0.0000 0.0887 0.1006 0.0000 -0.0119 -0.0354 0.0000 0.0000 0.0874 -0.0456 0.0047 0.0000 0.0000 0.0122 -0.0020 0.0000 0.0000 0.0355 0.0262 Symmetrie: mz KS: X:C(1) Y:O(3) AX1:C0.148300 AX2:O0.051792 Kappa=1.004655;=1.095869;=1.095869;=1.095869;=1.095869;=1.095869; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 5-N#5o[#65c]#5c[#65c1h] 5.0265 0.0000 -0.0981 -0.0831 0.0000 -0.0446 0.0000 0.0000 -0.1489 0.0436 0.0000 -0.0384 -0.0166 0.0000 0.0000 0.0909 -0.0336 0.0048 0.0000 0.0000 -0.0135 -0.0080 0.0000 0.0000 0.0396 0.0052 Symmetrie: mz KS: X:O(13) Y:C(11) AX2:C0.161228 AX1:O0.008807 Kappa=1.003402;=1.107720;=1.107720;=1.107720;=1.107720;=1.107720; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-N#5s[#55c]#5c[#55c1h] 5.1630 0.0000 -0.0497 -0.0789 0.0000 -0.0740 0.0000 0.0000 0.0317 0.0721 0.0000 -0.0080 -0.0274 0.0000 0.0000 0.0745 -0.0151 0.0031 0.0000 0.0000 0.0072 -0.0045 0.0000 0.0000 0.0171 0.0168 Symmetrie: mz KS: X:C(2) Y:S(4) AX1:C0.147068 AX2:S0.036251 Kappa=0.993202;=1.112784;=1.112784;=1.112784;=1.112784;=1.112784; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisothiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5s[#5c]#5c[#5c1h] 5.1626 0.0000 -0.0469 -0.0771 0.0000 -0.0740 0.0000 0.0000 0.0353 0.0718 0.0000 -0.0088 -0.0264 0.0000 0.0000 0.0689 -0.0218 0.0016 0.0000 0.0000 0.0063 -0.0018 0.0000 0.0000 0.0171 0.0134 Symmetrie: mz KS: X:C(4) Y:S(6) AX1:C0.148959 AX2:S0.051681 Kappa=0.993179;=1.134838;=1.134838;=1.134838;=1.134838;=1.134838; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-N#5s[#5c]#5c[#5c1h]1c 5.2316 0.0000 0.0301 -0.0164 0.0000 -0.0389 0.0000 0.0000 0.0390 -0.0343 0.0000 0.0209 -0.0101 0.0000 0.0000 0.2219 0.0530 0.0084 0.0000 0.0000 0.0105 0.0165 0.0000 0.0000 0.0279 -0.0256 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.134249 AX2:C-0.010910 Kappa=0.991595;=0.857746;=0.857746;=0.857746;=0.857746;=0.857746; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-N#5s[#5c]#5c[#5c1h]1h 5.1135 0.0000 0.0246 0.0217 0.0000 -0.0108 0.0000 0.0000 0.0214 0.0327 0.0000 0.0153 0.0067 0.0000 0.0000 0.1917 -0.0411 0.0085 0.0000 0.0000 0.0107 -0.0186 0.0000 0.0000 -0.0032 0.0111 Symmetrie: mz KS: X:C(4) Y:C(3) AX1:C0.129642 Kappa=0.996014;=0.922100;=0.922100;=0.922100;=0.922100;=0.922100; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo-d-1.2.3-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo-d-1.2.3-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-N#5s[#65c]#5n[#65c] 5.0864 0.0000 -0.0596 -0.0874 0.0000 -0.0858 0.0000 0.0000 0.0351 0.0960 0.0000 -0.0124 -0.0274 0.0000 0.0000 0.0903 -0.0149 0.0041 0.0000 0.0000 0.0092 0.0027 0.0000 0.0000 0.0178 0.0147 Symmetrie: mz KS: X:N(9) Y:S(7) AX1:N0.220042 AX2:S-0.033267 Kappa=0.998593;=1.121306;=1.121306;=1.121306;=1.121306;=1.121306; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-indole !Degree of planarity (1 is planar): 0.999999. 5-N#65c[#65c#6c]#5c[#5c1c]1c 5.0649 0.0000 0.0103 0.0185 0.0000 0.0318 0.0000 0.0000 0.0028 -0.0021 0.0000 0.0013 0.0092 0.0000 0.0000 0.1456 -0.0375 0.0068 0.0000 0.0000 0.0013 -0.0069 0.0000 0.0000 -0.0013 0.0085 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.084247 AX2:C0.074747 Kappa=1.006908;=1.044567;=1.044567;=1.044567;=1.044567;=1.044567; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1c]1h 4.9550 0.0000 0.0142 0.0245 0.0000 0.0290 0.0000 0.0000 0.0031 -0.0006 0.0000 0.0008 0.0054 0.0000 0.0000 0.1527 -0.0404 0.0105 0.0000 0.0000 0.0046 -0.0124 0.0000 0.0000 -0.0110 -0.0008 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.085393 AX2:C0.080539 Kappa=1.011133;=1.018867;=1.018867;=1.018867;=1.018867;=1.018867; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1cl]1h 4.9109 0.0000 0.0082 0.0234 0.0000 0.0328 0.0000 0.0000 -0.0112 0.0016 0.0000 0.0010 0.0014 0.0000 0.0000 0.1443 -0.0446 0.0141 0.0000 0.0000 0.0010 -0.0114 0.0000 0.0000 -0.0019 -0.0068 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.088541 AX2:C0.084075 Kappa=1.008278;=1.027870;=1.027870;=1.027870;=1.027870;=1.027870; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1f]1h 4.9332 0.0000 0.0102 0.0199 0.0000 0.0327 0.0000 0.0000 -0.0092 -0.0002 0.0000 0.0031 0.0018 0.0000 0.0000 0.1361 -0.0468 0.0109 0.0000 0.0000 0.0018 -0.0106 0.0000 0.0000 -0.0041 -0.0127 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.095560 AX2:C0.078739 Kappa=1.011738;=1.058793;=1.058793;=1.058793;=1.058793;=1.058793; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1h]1c 5.0808 0.0000 0.0160 0.0218 0.0000 0.0249 0.0000 0.0000 -0.0014 0.0003 0.0000 0.0028 0.0087 0.0000 0.0000 0.1506 -0.0514 0.0051 0.0000 0.0000 0.0011 -0.0064 0.0000 0.0000 0.0189 0.0081 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.086768 AX2:C0.084068 Kappa=1.006358;=1.023364;=1.023364;=1.023364;=1.023364;=1.023364; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1h]1h 4.9440 0.0000 0.0194 0.0257 0.0000 0.0248 0.0000 0.0000 -0.0004 0.0004 0.0000 0.0034 0.0025 0.0000 0.0000 0.1551 -0.0434 0.0107 0.0000 0.0000 0.0036 -0.0127 0.0000 0.0000 0.0012 -0.0042 Symmetrie: mz KS: X:C(9) Y:C(1) AX2:C0.087169 AX1:C0.084724 Kappa=1.011056;=1.008904;=1.008904;=1.008904;=1.008904;=1.008904; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5c1o]1h 4.9246 0.0000 0.0094 0.0226 0.0000 0.0359 0.0000 0.0000 -0.0083 -0.0010 0.0000 0.0038 0.0018 0.0000 0.0000 0.1409 -0.0405 0.0106 0.0000 0.0000 0.0019 -0.0111 0.0000 0.0000 -0.0060 -0.0126 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.094181 AX2:C0.078726 Kappa=1.012141;=1.040667;=1.040667;=1.040667;=1.040667;=1.040667; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2-phenyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2-phenyl-1H-indole !Degree of planarity (1 is planar): 0.935285. 5-N#65c[#65c#6c]#5c[#5c@6c]1h 4.9526 0.0000 0.0141 0.0209 0.0000 0.0296 0.0000 0.0000 0.0050 0.0014 0.0000 -0.0016 -0.0023 0.0000 0.0000 0.1469 -0.0420 0.0072 0.0000 0.0000 0.0042 -0.0085 0.0000 0.0000 -0.0101 -0.0030 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.091595 AX2:C0.072926 Kappa=1.010565;=1.023076;=1.023076;=1.023076;=1.023076;=1.023076; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1c] 5.1179 0.0000 -0.0530 -0.0850 0.0000 -0.0970 0.0000 0.0000 -0.0089 0.0624 0.0000 -0.0082 -0.0310 0.0000 0.0000 0.0826 -0.0266 0.0037 0.0000 0.0000 0.0029 -0.0015 0.0000 0.0000 0.0201 0.0172 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.157549 AX2:C0.077407 Kappa=0.999886;=1.045915;=1.045915;=1.045915;=1.045915;=1.045915; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1c]1h 4.9617 0.0000 0.0229 0.0188 0.0000 0.0234 0.0000 0.0000 -0.0014 -0.0007 0.0000 0.0109 0.0035 0.0000 0.0000 0.1507 -0.0505 0.0107 0.0000 0.0000 0.0040 -0.0124 0.0000 0.0000 -0.0103 -0.0123 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.085652 AX2:C0.082566 Kappa=1.011223;=1.011578;=1.011578;=1.011578;=1.011578;=1.011578; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 0.996656. 5-N#65c[#65c#6c]#5c[#5n1c]1s[1h] 5.1225 0.0000 0.0047 0.0181 0.0000 0.0441 0.0000 0.0000 0.0022 -0.0121 0.0000 -0.0026 0.0046 0.0000 0.0000 0.1243 -0.0481 0.0071 0.0000 0.0000 0.0020 -0.0009 0.0000 0.0000 0.0106 0.0064 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.068385 AX2:C0.064602 Kappa=1.001155;=1.116631;=1.116631;=1.116631;=1.116631;=1.116631; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-(phenylsulfonyl)-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-(phenylsulfonyl)-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 0.955194. 5-N#65c[#65c#6c]#5c[#5n1c]1s[2o2o@6c] 5.1296 0.0000 0.0000 0.0000 -0.0073 -0.0294 0.0000 0.0000 -0.0293 0.0000 0.1102 0.0000 0.0000 -0.0912 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 0.0014 0.0000 Symmetrie: mm2 KS: Z:S(11) X:C(2) AX2:C0.048032 AX1:S0.011185 Kappa=1.001896;=1.056444;=1.056444;=1.056444;=1.056444;=1.056444; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1h] 5.1119 0.0000 -0.0544 -0.0849 0.0000 -0.1042 0.0000 0.0000 -0.0079 0.0638 0.0000 -0.0096 -0.0338 0.0000 0.0000 0.0865 -0.0331 0.0041 0.0000 0.0000 0.0014 -0.0026 0.0000 0.0000 0.0213 0.0144 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.161483 AX2:C0.077000 Kappa=0.999327;=1.031671;=1.031671;=1.031671;=1.031671;=1.031671; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1h]1c 5.0919 0.0000 0.0228 0.0200 0.0000 0.0214 0.0000 0.0000 -0.0006 0.0038 0.0000 0.0128 0.0049 0.0000 0.0000 0.1533 -0.0559 0.0040 0.0000 0.0000 0.0028 -0.0072 0.0000 0.0000 0.0111 0.0171 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.090989 AX2:C0.083593 Kappa=1.005347;=1.004631;=1.004631;=1.004631;=1.004631;=1.004631; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1h]1h 4.9293 0.0000 0.0131 0.0297 0.0000 0.0200 0.0000 0.0000 -0.0007 -0.0005 0.0000 -0.0012 0.0079 0.0000 0.0000 0.1429 -0.0483 0.0127 0.0000 0.0000 0.0070 -0.0133 0.0000 0.0000 -0.0087 0.0011 Symmetrie: mz KS: X:C(2) Y:C(6) AX2:C0.091128 AX1:C0.083406 Kappa=1.011274;=1.039443;=1.039443;=1.039443;=1.039443;=1.039443; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 0.996348. 5-N#65c[#65c#6c]#5c[#5n1h]1s[1h] 5.1831 0.0000 0.0195 0.0153 0.0000 0.0339 0.0000 0.0000 0.0055 -0.0124 0.0000 0.0048 -0.0036 0.0000 0.0000 0.1578 -0.0533 0.0085 0.0000 0.0000 0.0002 -0.0017 0.0000 0.0000 0.0201 0.0162 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.076523 AX2:C0.070525 Kappa=0.996870;=1.006478;=1.006478;=1.006478;=1.006478;=1.006478; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 0.959770. 5-N#65c[#65c#6c]#5c[#5n1h]1s[2o2o@6c] 5.1371 0.0000 0.0105 0.0008 0.0000 0.0304 0.0000 0.0000 0.0011 -0.0018 0.0000 -0.0030 -0.0127 0.0000 0.0000 0.1338 -0.0421 0.0003 0.0000 0.0000 -0.0029 -0.0032 0.0000 0.0000 0.0056 0.0124 Symmetrie: mz KS: X:C(11) Y:C(4) AX1:C0.067101 AX2:C0.062181 Kappa=1.000688;=1.046531;=1.046531;=1.046531;=1.046531;=1.046531; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1o] 5.1266 0.0000 -0.0507 -0.0827 0.0000 -0.0665 0.0000 0.0000 -0.0086 0.0599 0.0000 -0.0081 -0.0305 0.0000 0.0000 0.0738 -0.0289 0.0059 0.0000 0.0000 0.0019 -0.0034 0.0000 0.0000 0.0208 0.0076 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.168507 AX2:C0.071577 Kappa=0.998306;=1.075347;=1.075347;=1.075347;=1.075347;=1.075347; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5n1s] 5.1289 0.0000 -0.0597 -0.0762 0.0000 -0.0971 0.0000 0.0000 -0.0092 0.0629 0.0000 -0.0110 -0.0316 0.0000 0.0000 0.0843 -0.0344 0.0074 0.0000 0.0000 0.0019 -0.0019 0.0000 0.0000 0.0241 0.0160 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.162303 AX2:C0.075989 Kappa=0.995708;=1.041325;=1.041325;=1.041325;=1.041325;=1.041325; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-benzo[d]imidazole !Degree of planarity (1 is planar): 0.998091. 5-N#65c[#65c#6c]#5c[#5n1s]1h 4.8760 0.0000 0.0139 0.0202 0.0000 0.0170 0.0000 0.0000 -0.0043 0.0098 0.0000 0.0062 0.0025 0.0000 0.0000 0.1342 -0.0435 0.0102 0.0000 0.0000 -0.0001 -0.0111 0.0000 0.0000 -0.0004 -0.0034 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.100501 AX2:C0.083791 Kappa=1.009794;=1.049327;=1.049327;=1.049327;=1.049327;=1.049327; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5o1h] 5.0995 0.0000 -0.0461 -0.0819 0.0000 -0.1111 0.0000 0.0000 0.0082 0.0631 0.0000 -0.0053 -0.0318 0.0000 0.0000 0.0815 -0.0253 0.0016 0.0000 0.0000 0.0066 -0.0006 0.0000 0.0000 0.0209 0.0202 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.180274 AX2:C0.066989 Kappa=1.001438;=1.070593;=1.070593;=1.070593;=1.070593;=1.070593; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5s1.5n] 5.1048 0.0000 -0.0495 -0.0812 0.0000 -0.0801 0.0000 0.0000 -0.0164 0.0471 0.0000 -0.0049 -0.0288 0.0000 0.0000 0.0870 -0.0191 0.0069 0.0000 0.0000 0.0017 -0.0015 0.0000 0.0000 0.0150 0.0132 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.173378 AX2:C0.081110 Kappa=0.998964;=1.037102;=1.037102;=1.037102;=1.037102;=1.037102; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5s1c] 5.0816 0.0000 -0.0441 -0.0883 0.0000 -0.1152 0.0000 0.0000 -0.0118 0.0494 0.0000 -0.0030 -0.0328 0.0000 0.0000 0.0903 -0.0191 0.0037 0.0000 0.0000 0.0043 -0.0014 0.0000 0.0000 0.0125 0.0156 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.175127 AX2:C0.080573 Kappa=0.999739;=1.036825;=1.036825;=1.036825;=1.036825;=1.036825; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5s1h] 5.0679 0.0000 -0.0460 -0.0840 0.0000 -0.1209 0.0000 0.0000 -0.0039 0.0555 0.0000 -0.0042 -0.0320 0.0000 0.0000 0.0900 -0.0159 0.0035 0.0000 0.0000 0.0076 -0.0004 0.0000 0.0000 0.0158 0.0214 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.176164 AX2:C0.080436 Kappa=0.999908;=1.052147;=1.052147;=1.052147;=1.052147;=1.052147; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[#5s@5c] 5.0831 0.0000 -0.0473 -0.0874 0.0000 -0.1130 0.0000 0.0000 -0.0162 0.0491 0.0000 -0.0055 -0.0307 0.0000 0.0000 0.0897 -0.0203 0.0034 0.0000 0.0000 0.0031 -0.0024 0.0000 0.0000 0.0130 0.0137 Symmetrie: mz KS: X:C(1) Y:C(8) AX1:C0.168552 AX2:C0.085898 Kappa=1.000192;=1.032862;=1.032862;=1.032862;=1.032862;=1.032862; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[2o#5c] 5.1092 0.0000 -0.0564 -0.0805 0.0000 -0.0930 0.0000 0.0000 0.0198 0.0617 0.0000 -0.0067 -0.0316 0.0000 0.0000 0.0789 -0.0202 0.0044 0.0000 0.0000 0.0093 0.0017 0.0000 0.0000 0.0133 0.0177 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.169833 AX2:C0.028172 Kappa=1.001124;=1.071154;=1.071154;=1.071154;=1.071154;=1.071154; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyleneindolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyleneindolin-2-one !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[2o#5c]1h 4.9927 0.0000 0.0287 0.0105 0.0000 0.0382 0.0000 0.0000 0.0029 0.0009 0.0000 0.0126 0.0035 0.0000 0.0000 0.1500 -0.0342 0.0133 0.0000 0.0000 0.0037 -0.0054 0.0000 0.0000 0.0016 -0.0147 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.078768 AX2:C0.068056 Kappa=1.009065;=1.028969;=1.028969;=1.028969;=1.028969;=1.028969; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purine-2.6.8(3H.7H.9H)-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purine-2.6.8(3H.7H.9H)-trione !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[2o#5n]1h 4.9504 0.0000 0.0210 0.0067 0.0000 0.0431 0.0000 0.0000 -0.0036 0.0125 0.0000 0.0118 -0.0029 0.0000 0.0000 0.1346 -0.0297 0.0130 0.0000 0.0000 0.0038 -0.0034 0.0000 0.0000 0.0004 -0.0078 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.087882 AX2:C0.067576 Kappa=1.007043;=1.067777;=1.067777;=1.067777;=1.067777;=1.067777; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylbenzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylbenzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[2o#5o]1c 5.0655 0.0000 0.0104 0.0053 0.0000 0.0418 0.0000 0.0000 -0.0069 0.0054 0.0000 0.0143 0.0055 0.0000 0.0000 0.1286 -0.0317 0.0101 0.0000 0.0000 0.0015 -0.0004 0.0000 0.0000 0.0035 -0.0030 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.083322 AX2:C0.075862 Kappa=1.007199;=1.099055;=1.099055;=1.099055;=1.099055;=1.099055; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#5c[2o#5o]1h 4.9568 0.0000 0.0149 -0.0114 0.0000 0.0427 0.0000 0.0000 -0.0088 -0.0041 0.0000 0.0096 -0.0025 0.0000 0.0000 0.1327 0.0254 0.0128 0.0000 0.0000 0.0018 0.0039 0.0000 0.0000 -0.0032 0.0093 Symmetrie: mz KS: X:C(2) Y:O(1) AX1:C0.084463 Kappa=1.009313;=1.085040;=1.085040;=1.085040;=1.085040;=1.085040; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-carbazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-carbazole !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#65c#6c]#65c[#65c#6c]1h 4.9702 0.0000 0.0000 0.0000 0.0270 -0.0192 0.0000 0.0000 0.0359 0.0000 -0.1372 0.0000 0.0000 -0.0949 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0000 0.0011 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(9) AX2:C0.081284 Kappa=1.010080;=1.033197;=1.033197;=1.033197;=1.033197;=1.033197; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[#5c1h]1h 4.9545 0.0000 0.0196 0.0221 0.0000 0.0175 0.0000 0.0000 0.0008 0.0035 0.0000 0.0044 0.0039 0.0000 0.0000 0.1545 -0.0451 0.0111 0.0000 0.0000 0.0046 -0.0098 0.0000 0.0000 -0.0006 0.0022 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.098174 AX2:C0.079707 Kappa=1.009425;=1.015498;=1.015498;=1.015498;=1.015498;=1.015498; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazo[4,5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[#5n1h] 5.0986 0.0000 -0.0538 -0.0787 0.0000 -0.1022 0.0000 0.0000 -0.0036 0.0643 0.0000 -0.0092 -0.0300 0.0000 0.0000 0.0789 -0.0259 0.0015 0.0000 0.0000 0.0063 0.0037 0.0000 0.0000 0.0174 0.0155 Symmetrie: mz KS: X:C(6) Y:C(12) AX1:C0.161895 AX2:C0.080201 Kappa=1.000728;=1.075843;=1.075843;=1.075843;=1.075843;=1.075843; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-imidazo[4.5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[#5n1h]1c 5.0761 0.0000 0.0173 0.0168 0.0000 0.0111 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0132 0.0059 0.0000 0.0000 0.1505 -0.0630 0.0089 0.0000 0.0000 0.0029 -0.0061 0.0000 0.0000 0.0093 0.0023 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.091739 AX2:C0.085506 Kappa=1.006078;=0.996575;=0.996575;=0.996575;=0.996575;=0.996575; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3H-imidazo[4.5-b]pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3H-imidazo[4.5-b]pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[#5n1h]1h 4.9310 0.0000 0.0033 0.0280 0.0000 0.0134 0.0000 0.0000 -0.0081 0.0094 0.0000 0.0049 0.0074 0.0000 0.0000 0.1387 -0.0531 0.0107 0.0000 0.0000 0.0046 -0.0090 0.0000 0.0000 -0.0047 0.0031 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.107323 AX2:C0.072261 Kappa=1.010669;=1.040488;=1.040488;=1.040488;=1.040488;=1.040488; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[#5n1o]1h 4.9202 0.0000 0.0100 0.0227 0.0000 0.0302 0.0000 0.0000 -0.0101 0.0034 0.0000 0.0049 0.0055 0.0000 0.0000 0.1322 -0.0565 0.0126 0.0000 0.0000 0.0000 -0.0077 0.0000 0.0000 -0.0010 -0.0060 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.089145 AX2:C0.087138 Kappa=1.009916;=1.051637;=1.051637;=1.051637;=1.051637;=1.051637; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purine-2.6.8(3H.7H.9H)-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purine-2.6.8(3H.7H.9H)-trione !Degree of planarity (1 is planar): 1.000000. 5-N#65c[#6n#65c]#5c[2o#5n]1h 4.9635 0.0000 0.0015 0.0276 0.0000 0.0413 0.0000 0.0000 -0.0023 0.0090 0.0000 0.0038 0.0056 0.0000 0.0000 0.1338 -0.0399 0.0131 0.0000 0.0000 0.0029 -0.0046 0.0000 0.0000 -0.0037 0.0047 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.098629 AX2:C0.042995 Kappa=1.007043;=1.067777;=1.067777;=1.067777;=1.067777;=1.067777; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:58 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-cyanofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-cyanofuran !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1.5c]#5c[#5c1h] 6.0958 0.0000 -0.0436 -0.0600 0.0000 0.0136 0.0000 0.0000 -0.0073 0.0552 0.0000 -0.0128 -0.0187 0.0000 0.0000 0.0594 -0.0153 0.0006 0.0000 0.0000 0.0037 -0.0023 0.0000 0.0000 0.0082 0.0206 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.046406 AX2:C0.032384 Kappa=1.003971;=1.245027;=1.245027;=1.245027;=1.245027;=1.245027; !!!Here ends Entry from Mon Jan 22 16:32:58 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethylfuran !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1c]#5c[#5c1c] 6.1207 0.0000 0.0000 0.0000 -0.0731 0.0408 0.0000 0.0000 0.0387 0.0000 -0.0397 0.0000 0.0000 -0.0588 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0000 -0.0034 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(2) AX2:C0.031014 Kappa=1.002413;=1.213655;=1.213655;=1.213655;=1.213655;=1.213655; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylfuran !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1c]#5c[#5c1h] 6.1205 0.0000 -0.0454 -0.0568 0.0000 0.0144 0.0000 0.0000 -0.0129 0.0529 0.0000 -0.0147 -0.0172 0.0000 0.0000 0.0604 -0.0164 0.0009 0.0000 0.0000 0.0019 -0.0022 0.0000 0.0000 0.0092 0.0184 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.035694 AX2:C0.033162 Kappa=1.002257;=1.219355;=1.219355;=1.219355;=1.219355;=1.219355; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1h]#5c[#5c1h] 6.1135 0.0000 0.0000 0.0000 -0.0720 0.0459 0.0000 0.0000 0.0377 0.0000 -0.0387 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0000 -0.0186 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0000 -0.0035 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(5) AX2:C0.038644 Kappa=1.002513;=1.222201;=1.222201;=1.222201;=1.222201;=1.222201; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylfuran-2-amine !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1n]#5c[#5c1c] 6.1311 0.0000 -0.0459 -0.0573 0.0000 0.0259 0.0000 0.0000 -0.0220 0.0473 0.0000 -0.0126 -0.0191 0.0000 0.0000 0.0576 -0.0215 0.0004 0.0000 0.0000 -0.0004 -0.0034 0.0000 0.0000 0.0111 -0.0009 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.043331 AX2:C0.014355 Kappa=1.001892;=1.220828;=1.220828;=1.220828;=1.220828;=1.220828; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-amine !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1n]#5c[#5c1h] 6.1266 0.0000 -0.0444 -0.0579 0.0000 0.0233 0.0000 0.0000 -0.0230 0.0480 0.0000 -0.0117 -0.0199 0.0000 0.0000 0.0570 -0.0224 0.0004 0.0000 0.0000 -0.0002 -0.0031 0.0000 0.0000 0.0121 -0.0016 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.046222 AX2:C0.020022 Kappa=1.002017;=1.235808;=1.235808;=1.235808;=1.235808;=1.235808; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-ol !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c1o]#5c[#5c1h] 6.1042 0.0000 -0.0452 -0.0563 0.0000 0.0196 0.0000 0.0000 -0.0212 0.0475 0.0000 -0.0121 -0.0193 0.0000 0.0000 0.0552 -0.0226 0.0001 0.0000 0.0000 -0.0006 -0.0027 0.0000 0.0000 0.0070 -0.0010 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.056793 AX2:C0.021472 Kappa=1.003030;=1.261430;=1.261430;=1.261430;=1.261430;=1.261430; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c@5c]#5c[#5c1h] 6.1230 0.0000 -0.0427 -0.0581 0.0000 0.0195 0.0000 0.0000 -0.0155 0.0541 0.0000 -0.0124 -0.0179 0.0000 0.0000 0.0579 -0.0208 0.0020 0.0000 0.0000 -0.0006 -0.0009 0.0000 0.0000 0.0200 0.0077 Symmetrie: mz KS: X:C(11) Y:C(8) AX1:C0.036928 AX2:C0.028711 Kappa=1.002157;=1.226216;=1.226216;=1.226216;=1.226216;=1.226216; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylfuran !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5c@6c]#5c[#5c1h] 6.1205 0.0000 -0.0444 -0.0578 0.0000 0.0129 0.0000 0.0000 -0.0111 0.0533 0.0000 -0.0141 -0.0178 0.0000 0.0000 0.0598 -0.0163 -0.0009 0.0000 0.0000 0.0034 -0.0028 0.0000 0.0000 0.0031 0.0155 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.040937 AX2:C0.031178 Kappa=1.002544;=1.237611;=1.237611;=1.237611;=1.237611;=1.237611; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-oxazol-2-yl-benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-oxazol-2-yl-benzenesulfonamide !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5n1.5n]#5c[#5c1h] 6.1227 0.0000 -0.0430 -0.0555 0.0000 0.0265 0.0000 0.0000 -0.0173 0.0508 0.0000 -0.0110 -0.0184 0.0000 0.0000 0.0527 -0.0257 0.0045 0.0000 0.0000 0.0017 -0.0014 0.0000 0.0000 0.0190 0.0024 Symmetrie: mz KS: X:C(10) Y:C(13) AX1:C0.047834 AX2:C0.015892 Kappa=1.000856;=1.241195;=1.241195;=1.241195;=1.241195;=1.241195; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: oxazole !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#5n1h]#5c[#5c1h] 6.1056 0.0000 -0.0406 -0.0571 0.0000 0.0086 0.0000 0.0000 -0.0100 0.0550 0.0000 -0.0101 -0.0176 0.0000 0.0000 0.0543 -0.0221 0.0019 0.0000 0.0000 0.0013 -0.0011 0.0000 0.0000 0.0183 0.0118 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.045393 AX2:C0.031503 Kappa=1.002676;=1.228456;=1.228456;=1.228456;=1.228456;=1.228456; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobenzofuran !Degree of planarity (1 is planar): 1.000000. 5-O#5c[#65c1h]#5c[#65c1h] 6.0974 0.0000 -0.0415 -0.0587 0.0000 -0.0038 0.0000 0.0000 -0.0199 0.0529 0.0000 -0.0125 -0.0185 0.0000 0.0000 0.0605 -0.0195 -0.0006 0.0000 0.0000 -0.0007 -0.0036 0.0000 0.0000 0.0188 0.0050 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.044884 AX2:C0.044849 Kappa=1.003363;=1.232644;=1.232644;=1.232644;=1.232644;=1.232644; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-2-amine !Degree of planarity (1 is planar): 1.000000. 5-O#5c[1.5n#5c]#5c[#5c1h] 6.1340 0.0000 -0.0448 -0.0572 0.0000 0.0253 0.0000 0.0000 -0.0180 0.0501 0.0000 -0.0126 -0.0188 0.0000 0.0000 0.0590 -0.0189 -0.0003 0.0000 0.0000 0.0029 -0.0016 0.0000 0.0000 0.0031 0.0101 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.043556 AX2:C0.019891 Kappa=1.001513;=1.232670;=1.232670;=1.232670;=1.232670;=1.232670; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylenefuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylenefuran-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-O#5c[2o#5c]#5c[#5c1h] 6.1556 0.0000 -0.0505 -0.0524 0.0000 0.0351 0.0000 0.0000 -0.0184 0.0456 0.0000 -0.0170 -0.0138 0.0000 0.0000 0.0582 -0.0155 0.0005 0.0000 0.0000 -0.0010 0.0014 0.0000 0.0000 0.0008 0.0088 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.020342 AX2:C0.006083 Kappa=1.001006;=1.269689;=1.269689;=1.269689;=1.269689;=1.269689; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-4-phenylfuran-2(5H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-4-phenylfuran-2(5H)-one !Degree of planarity (1 is planar): 1.000000. 5-O#5c[2o#5c]#5c[2c#5c] 6.1459 0.0000 -0.0494 -0.0544 0.0000 0.0408 0.0000 0.0000 -0.0243 0.0417 0.0000 -0.0156 -0.0129 0.0000 0.0000 0.0559 -0.0177 0.0019 0.0000 0.0000 -0.0027 -0.0008 0.0000 0.0000 0.0108 -0.0009 Symmetrie: mz KS: X:C(2) Y:C(12) AX1:C0.023266 AX2:C0.005141 Kappa=1.001850;=1.259857;=1.259857;=1.259857;=1.259857;=1.259857; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2.5-dione !Degree of planarity (1 is planar): 1.000000. 5-O#5c[2o#5c]#5c[2o#5c] 6.1394 0.0000 -0.0397 -0.0544 0.0000 0.0334 0.0000 0.0000 -0.0114 0.0411 0.0000 -0.0101 -0.0137 0.0000 0.0000 0.0534 -0.0134 0.0026 0.0000 0.0000 0.0010 0.0017 0.0000 0.0000 0.0019 0.0105 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.009583 AX2:C0.009580 Kappa=1.001986;=1.303144;=1.303144;=1.303144;=1.303144;=1.303144; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.3.4-oxadiazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-O#5c[2o#5n]#5c[#5n1h] 6.1247 0.0000 -0.0477 -0.0519 0.0000 0.0255 0.0000 0.0000 -0.0101 0.0474 0.0000 -0.0138 -0.0150 0.0000 0.0000 0.0517 -0.0183 0.0012 0.0000 0.0000 -0.0005 0.0010 0.0000 0.0000 0.0041 0.0133 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.049639 AX2:C0.000661 Kappa=1.002569;=1.290502;=1.290502;=1.290502;=1.290502;=1.290502; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisoxazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#5c[#5c1c] 6.0959 0.0000 -0.0459 -0.0688 0.0000 0.0351 0.0000 0.0000 0.0025 0.0699 0.0000 -0.0087 -0.0239 0.0000 0.0000 0.0655 -0.0262 0.0034 0.0000 0.0000 0.0042 -0.0011 0.0000 0.0000 0.0152 0.0071 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.054034 AX2:N0.015512 Kappa=1.003656;=1.211225;=1.211225;=1.211225;=1.211225;=1.211225; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoxazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#5c[#5c1h] 6.0899 0.0000 -0.0486 -0.0650 0.0000 0.0297 0.0000 0.0000 0.0068 0.0729 0.0000 -0.0114 -0.0228 0.0000 0.0000 0.0654 -0.0223 0.0022 0.0000 0.0000 0.0052 0.0007 0.0000 0.0000 0.0017 0.0178 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.059666 AX2:N0.018976 Kappa=1.003453;=1.240378;=1.240378;=1.240378;=1.240378;=1.240378; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#5c[#5n1c] 6.0867 0.0000 -0.0449 -0.0674 0.0000 0.0341 0.0000 0.0000 0.0093 0.0700 0.0000 -0.0061 -0.0234 0.0000 0.0000 0.0603 -0.0316 0.0046 0.0000 0.0000 0.0048 -0.0012 0.0000 0.0000 0.0175 0.0055 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.059474 AX2:N0.008822 Kappa=1.003823;=1.204953;=1.204953;=1.204953;=1.204953;=1.204953; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-3-yl)-1.2.4-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-3-yl)-1.2.4-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#5c[#5n1h] 6.0919 0.0000 -0.0445 -0.0624 0.0000 0.0296 0.0000 0.0000 0.0135 0.0722 0.0000 -0.0086 -0.0240 0.0000 0.0000 0.0614 -0.0261 0.0018 0.0000 0.0000 0.0055 0.0020 0.0000 0.0000 0.0041 0.0176 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.067455 AX2:N0.009844 Kappa=1.003568;=1.261361;=1.261361;=1.261361;=1.261361;=1.261361; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.5-oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.5-oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#5n[#5c] 6.0775 0.0000 0.0000 0.0000 -0.0863 0.0474 0.0000 0.0000 0.0895 0.0000 -0.0481 0.0000 0.0000 -0.0708 0.0000 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 0.0016 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:N(1) AX2:N0.047741 Kappa=1.004295;=1.221517;=1.221517;=1.221517;=1.221517;=1.221517; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#5c]#65c[#65c#6c] 6.0989 0.0000 -0.0484 -0.0681 0.0000 0.0479 0.0000 0.0000 -0.0480 0.0516 0.0000 -0.0172 -0.0171 0.0000 0.0000 0.0680 -0.0124 0.0044 0.0000 0.0000 -0.0026 -0.0026 0.0000 0.0000 0.0142 0.0212 Symmetrie: mz KS: X:N(12) Y:C(9) AX2:C0.053519 AX1:N0.008807 Kappa=1.003713;=1.218702;=1.218702;=1.218702;=1.218702;=1.218702; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c][1.2.5]oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c][1.2.5]oxadiazole !Degree of planarity (1 is planar): 1.000000. 5-O#5n[#65c]#5n[#65c] 6.0704 0.0000 -0.0481 -0.0705 0.0000 0.0411 0.0000 0.0000 -0.0318 0.0791 0.0000 -0.0162 -0.0213 0.0000 0.0000 0.0773 -0.0126 0.0047 0.0000 0.0000 0.0001 0.0010 0.0000 0.0000 0.0124 0.0247 Symmetrie: mz KS: X:N(2) Y:N(4) AX1:N0.051792 AX2:N0.051792 Kappa=1.005052;=1.224978;=1.224978;=1.224978;=1.224978;=1.224978; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 5-O#65c[#65c#6c]#5c[#5c1c] 6.1328 0.0000 -0.0475 -0.0585 0.0000 0.0306 0.0000 0.0000 -0.0101 0.0509 0.0000 -0.0156 -0.0170 0.0000 0.0000 0.0587 -0.0197 -0.0001 0.0000 0.0000 0.0025 -0.0017 0.0000 0.0000 0.0029 0.0101 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.032360 AX2:C0.022565 Kappa=1.002128;=1.235928;=1.235928;=1.235928;=1.235928;=1.235928; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 5-O#65c[#65c#6c]#5c[#5c1h] 6.1252 0.0000 -0.0452 -0.0589 0.0000 0.0297 0.0000 0.0000 -0.0146 0.0524 0.0000 -0.0137 -0.0165 0.0000 0.0000 0.0550 -0.0235 0.0017 0.0000 0.0000 0.0003 -0.0004 0.0000 0.0000 0.0199 0.0098 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.033075 AX2:C0.029442 Kappa=1.002463;=1.236034;=1.236034;=1.236034;=1.236034;=1.236034; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazole !Degree of planarity (1 is planar): 1.000000. 5-O#65c[#65c#6c]#5c[#5n1h] 6.1289 0.0000 -0.0409 -0.0582 0.0000 0.0217 0.0000 0.0000 -0.0108 0.0513 0.0000 -0.0109 -0.0192 0.0000 0.0000 0.0557 -0.0212 -0.0014 0.0000 0.0000 0.0007 0.0003 0.0000 0.0000 0.0018 0.0061 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.032937 AX2:C0.027883 Kappa=1.001913;=1.268867;=1.268867;=1.268867;=1.268867;=1.268867; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 5-O#65c[#65c#6c]#5c[2o#5n] 6.1367 0.0000 -0.0491 -0.0547 0.0000 0.0406 0.0000 0.0000 -0.0114 0.0485 0.0000 -0.0165 -0.0130 0.0000 0.0000 0.0536 -0.0158 0.0022 0.0000 0.0000 0.0002 0.0007 0.0000 0.0000 0.0033 0.0117 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.024060 AX2:C0.011385 Kappa=1.001558;=1.286079;=1.286079;=1.286079;=1.286079;=1.286079; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 5-O#65c[#6n#65c]#5c[#5c1h] 6.1124 0.0000 -0.0440 -0.0595 0.0000 0.0225 0.0000 0.0000 -0.0092 0.0503 0.0000 -0.0125 -0.0180 0.0000 0.0000 0.0560 -0.0239 -0.0008 0.0000 0.0000 0.0029 -0.0001 0.0000 0.0000 0.0034 0.0049 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.042774 AX2:C0.024345 Kappa=1.002665;=1.270497;=1.270497;=1.270497;=1.270497;=1.270497; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 1.000000. 5-O#75c[#75c#7c]#65c[#65c#6c] 6.1338 0.0000 -0.0459 -0.0596 0.0000 0.0297 0.0000 0.0000 -0.0123 0.0495 0.0000 -0.0142 -0.0183 0.0000 0.0000 0.0588 -0.0236 -0.0014 0.0000 0.0000 0.0007 -0.0004 0.0000 0.0000 0.0035 0.0008 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.031865 AX2:C0.027677 Kappa=1.001723;=1.248541;=1.248541;=1.248541;=1.248541;=1.248541; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 5-S#55c[#55n#5n]#5c[#5n1c] 6.0035 0.0000 -0.0428 -0.0080 0.0000 0.1021 0.0000 0.0000 0.0007 0.0772 0.0000 -0.0736 -0.0439 0.0000 0.0000 0.1090 -0.1263 0.0227 0.0000 0.0000 -0.0039 -0.0027 0.0000 0.0000 0.0730 -0.0088 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.045511 AX2:C0.007671 Kappa=1.005551;=0.891684;=0.891684;=0.891684;=0.891684;=0.891684; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylthiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1.5c]#5c[#5c1h] 6.0247 0.0000 -0.0214 -0.0334 0.0000 0.0517 0.0000 0.0000 0.0106 0.0728 0.0000 -0.0644 -0.0648 0.0000 0.0000 0.1548 -0.1366 0.0160 0.0000 0.0000 -0.0000 -0.0061 0.0000 0.0000 0.0793 0.0066 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.069418 AX2:C0.044806 Kappa=1.003620;=0.867922;=0.867922;=0.867922;=0.867922;=0.867922; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethylthiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1c]#5c[#5c1c] 6.0816 0.0000 -0.0299 -0.0316 0.0000 0.0612 0.0000 0.0000 -0.0038 0.0683 0.0000 -0.0631 -0.0668 0.0000 0.0000 0.1587 -0.1347 0.0167 0.0000 0.0000 0.0004 -0.0047 0.0000 0.0000 0.0784 0.0078 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.047067 AX2:C0.047048 Kappa=1.001635;=0.862128;=0.862128;=0.862128;=0.862128;=0.862128; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1c]#5c[#5c1h] 6.0726 0.0000 -0.0290 -0.0263 0.0000 0.0504 0.0000 0.0000 0.0009 0.0706 0.0000 -0.0695 -0.0649 0.0000 0.0000 0.1595 -0.1413 0.0188 0.0000 0.0000 -0.0010 -0.0058 0.0000 0.0000 0.0803 0.0075 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.061449 AX2:C0.051030 Kappa=1.001159;=0.860157;=0.860157;=0.860157;=0.860157;=0.860157; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1h]#5c[#5c1h] 6.0361 0.0000 0.0000 0.0000 -0.0403 0.0440 0.0000 0.0000 0.0703 0.0000 -0.1181 0.0000 0.0000 -0.2046 0.0000 0.0000 0.0000 -0.0557 0.0000 0.0000 -0.0657 0.0000 0.0000 0.0000 -0.0043 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(3) AX2:C0.065257 Kappa=1.002396;=0.870449;=0.870449;=0.870449;=0.870449;=0.870449; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylthiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylthiophen-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1n]#5c[#5c1c] 6.0783 0.0000 -0.0363 -0.0322 0.0000 0.0791 0.0000 0.0000 -0.0207 0.0680 0.0000 -0.0619 -0.0679 0.0000 0.0000 0.1464 -0.1329 0.0182 0.0000 0.0000 -0.0006 -0.0047 0.0000 0.0000 0.0763 0.0052 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.042777 AX2:C0.036661 Kappa=1.001957;=0.870529;=0.870529;=0.870529;=0.870529;=0.870529; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1n]#5c[#5c1h] 6.0601 0.0000 -0.0338 -0.0358 0.0000 0.0720 0.0000 0.0000 0.0200 0.0701 0.0000 -0.0696 -0.0594 0.0000 0.0000 0.1446 -0.1324 0.0171 0.0000 0.0000 -0.0011 -0.0059 0.0000 0.0000 0.0754 0.0038 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.050934 AX2:C0.046408 Kappa=1.002116;=0.877236;=0.877236;=0.877236;=0.877236;=0.877236; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophen-2-ol !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1o]#5c[#5c1h] 6.0139 0.0000 -0.0412 -0.0227 0.0000 0.0718 0.0000 0.0000 -0.0244 0.0751 0.0000 -0.0558 -0.0700 0.0000 0.0000 0.1381 -0.1323 0.0163 0.0000 0.0000 0.0025 -0.0065 0.0000 0.0000 0.0746 0.0040 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.053092 AX2:C0.052198 Kappa=1.003668;=0.880276;=0.880276;=0.880276;=0.880276;=0.880276; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene-2.5-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene-2.5-diol !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1o]#5c[#5c1o] 6.0317 0.0000 -0.0312 -0.0293 0.0000 0.0862 0.0000 0.0000 -0.0020 0.0719 0.0000 -0.0642 -0.0580 0.0000 0.0000 0.1277 -0.1288 0.0175 0.0000 0.0000 -0.0027 -0.0054 0.0000 0.0000 0.0743 -0.0054 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.046042 AX2:C0.026702 Kappa=1.004040;=0.886369;=0.886369;=0.886369;=0.886369;=0.886369; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methylthio)thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methylthio)thiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c1s]#5c[#5c1h] 6.0986 0.0000 -0.0100 0.0200 0.0000 0.0330 0.0000 0.0000 -0.0354 0.0687 0.0000 -0.0789 -0.0843 0.0000 0.0000 0.1899 -0.2011 0.0243 0.0000 0.0000 0.0049 -0.0049 0.0000 0.0000 0.1279 0.0098 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.068555 AX2:C0.046622 Kappa=1.002828;=0.797503;=0.797503;=0.797503;=0.797503;=0.797503; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(thiophen-2-yl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(thiophen-2-yl)furan !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5c@5c]#5c[#5c1h] 6.0510 0.0000 -0.0266 -0.0354 0.0000 0.0552 0.0000 0.0000 0.0121 0.0712 0.0000 -0.0647 -0.0664 0.0000 0.0000 0.1531 -0.1347 0.0166 0.0000 0.0000 -0.0004 -0.0053 0.0000 0.0000 0.0774 0.0064 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.063336 AX2:C0.048876 Kappa=1.002536;=0.871869;=0.871869;=0.871869;=0.871869;=0.871869; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylthiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylthiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1.5n]#5c[#5c1c] 6.0771 0.0000 -0.0360 -0.0307 0.0000 0.0826 0.0000 0.0000 0.0200 0.0654 0.0000 -0.0687 -0.0482 0.0000 0.0000 0.1337 -0.1254 0.0180 0.0000 0.0000 -0.0013 -0.0028 0.0000 0.0000 0.0751 -0.0005 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.032945 AX2:C0.029248 Kappa=1.002427;=0.873177;=0.873177;=0.873177;=0.873177;=0.873177; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1.5n]#5c[#5c1h] 6.0464 0.0000 -0.0414 -0.0329 0.0000 0.0781 0.0000 0.0000 0.0249 0.0643 0.0000 -0.0706 -0.0422 0.0000 0.0000 0.1277 -0.1228 0.0163 0.0000 0.0000 -0.0031 -0.0038 0.0000 0.0000 0.0714 -0.0013 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.047517 AX2:C0.030953 Kappa=1.003012;=0.888995;=0.888995;=0.888995;=0.888995;=0.888995; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylthiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1c]#5c[#5c1h] 6.0642 0.0000 -0.0320 -0.0153 0.0000 0.0452 0.0000 0.0000 -0.0003 0.0675 0.0000 -0.0723 -0.0470 0.0000 0.0000 0.1450 -0.1394 0.0190 0.0000 0.0000 -0.0029 -0.0046 0.0000 0.0000 0.0812 0.0005 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.062728 AX2:C0.036194 Kappa=1.002127;=0.858654;=0.858654;=0.858654;=0.858654;=0.858654; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1.3.4-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1.3.4-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1c]#5c[#5n1h] 6.0223 0.0000 -0.0248 -0.0219 0.0000 0.0436 0.0000 0.0000 0.0067 0.0565 0.0000 -0.0567 -0.0482 0.0000 0.0000 0.1178 -0.1388 0.0171 0.0000 0.0000 -0.0018 -0.0020 0.0000 0.0000 0.0780 -0.0084 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.056291 AX2:C0.040854 Kappa=1.004526;=0.858361;=0.858361;=0.858361;=0.858361;=0.858361; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dimethylthiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dimethylthiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1h]#5c[#5c1c] 6.0713 0.0000 -0.0170 -0.0253 0.0000 0.0444 0.0000 0.0000 0.0049 0.0666 0.0000 -0.0540 -0.0697 0.0000 0.0000 0.1346 -0.1517 0.0177 0.0000 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0825 -0.0039 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.055787 AX2:C0.048580 Kappa=1.002407;=0.852432;=0.852432;=0.852432;=0.852432;=0.852432; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1h]#5c[#5c1h] 6.0184 0.0000 -0.0325 -0.0168 0.0000 0.0343 0.0000 0.0000 -0.0023 0.0682 0.0000 -0.0700 -0.0482 0.0000 0.0000 0.1429 -0.1398 0.0167 0.0000 0.0000 -0.0019 -0.0049 0.0000 0.0000 0.0798 -0.0006 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.065787 AX2:C0.052832 Kappa=1.003497;=0.861025;=0.861025;=0.861025;=0.861025;=0.861025; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylenethiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenethiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1n]#5c[#5c1h] 6.0228 0.0000 -0.0189 -0.0150 0.0000 0.0328 0.0000 0.0000 -0.0042 0.0715 0.0000 -0.0717 -0.0509 0.0000 0.0000 0.1490 -0.1483 0.0200 0.0000 0.0000 -0.0011 -0.0055 0.0000 0.0000 0.0866 -0.0013 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.070157 AX2:C0.043715 Kappa=1.003777;=0.851025;=0.851025;=0.851025;=0.851025;=0.851025; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiazol-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiazol-2-ol !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1o]#5c[#5c1h] 5.9875 0.0000 -0.0304 -0.0382 0.0000 0.0759 0.0000 0.0000 0.0236 0.0709 0.0000 -0.0686 -0.0414 0.0000 0.0000 0.1235 -0.1240 0.0160 0.0000 0.0000 -0.0031 -0.0044 0.0000 0.0000 0.0711 -0.0039 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.048016 AX2:C0.045815 Kappa=1.005079;=0.893800;=0.893800;=0.893800;=0.893800;=0.893800; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-1.3.4-thiadiazole-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-1.3.4-thiadiazole-2-thiol !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1s]#5c[#5n1c] 5.9524 0.0000 -0.0472 -0.0224 0.0000 0.0689 0.0000 0.0000 -0.0171 0.0623 0.0000 -0.0525 -0.0472 0.0000 0.0000 0.1040 -0.1290 0.0174 0.0000 0.0000 -0.0002 -0.0022 0.0000 0.0000 0.0707 -0.0088 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.043704 AX2:C0.032475 Kappa=1.007146;=0.878318;=0.878318;=0.878318;=0.878318;=0.878318; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.4-thiadiazole-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.4-thiadiazole-2-thiol !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#5n1s]#5c[#5n1h] 5.9113 0.0000 -0.0257 -0.0414 0.0000 0.0596 0.0000 0.0000 0.0258 0.0595 0.0000 -0.0535 -0.0472 0.0000 0.0000 0.1077 -0.1261 0.0170 0.0000 0.0000 -0.0013 -0.0030 0.0000 0.0000 0.0708 -0.0087 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.049393 AX2:C0.043900 Kappa=1.008467;=0.880981;=0.880981;=0.880981;=0.880981;=0.880981; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c]thiophene !Degree of planarity (1 is planar): 1.000000. 5-S#5c[#65c1h]#5c[#65c1h] 6.0493 0.0000 -0.0185 -0.0208 0.0000 -0.0003 0.0000 0.0000 -0.0047 0.0691 0.0000 -0.0654 -0.0690 0.0000 0.0000 0.1823 -0.1506 0.0132 0.0000 0.0000 0.0005 -0.0082 0.0000 0.0000 0.0863 0.0114 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.082793 AX2:C0.082789 Kappa=1.001450;=0.848479;=0.848479;=0.848479;=0.848479;=0.848479; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylamino-thiophene-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylamino-thiophene-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. 5-S#5c[1.5n#5c]#5c[#5c1h] 6.0685 0.0000 -0.0394 -0.0319 0.0000 0.0670 0.0000 0.0000 -0.0335 0.0763 0.0000 -0.0537 -0.0742 0.0000 0.0000 0.1446 -0.1362 0.0181 0.0000 0.0000 0.0025 -0.0048 0.0000 0.0000 0.0787 0.0037 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.050783 AX2:C0.049249 Kappa=1.002397;=0.880925;=0.880925;=0.880925;=0.880925;=0.880925; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.5-dimethyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.5-dimethyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c1c]#5c[#5c1c] 5.7984 0.0000 -0.0647 -0.0267 0.0000 0.1028 0.0000 0.0000 -0.1103 0.0694 0.0000 -0.0630 -0.0449 0.0000 0.0000 0.1237 -0.1140 0.0157 0.0000 0.0000 -0.0095 -0.0046 0.0000 0.0000 0.0699 0.0033 Symmetrie: mz KS: X:N(2) Y:C(5) AX2:C0.072575 AX1:N0.020726 Kappa=1.012735;=0.937440;=0.937440;=0.937440;=0.937440;=0.937440; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c1c]#5c[#5c1h] 5.7439 0.0000 -0.0650 -0.0259 0.0000 0.0893 0.0000 0.0000 -0.1132 0.0693 0.0000 -0.0594 -0.0473 0.0000 0.0000 0.1181 -0.1150 0.0144 0.0000 0.0000 -0.0079 -0.0056 0.0000 0.0000 0.0678 0.0014 Symmetrie: mz KS: X:N(2) Y:C(5) AX2:C0.092131 AX1:N0.023111 Kappa=1.013986;=0.946211;=0.946211;=0.946211;=0.946211;=0.946211; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c1h]#5c[#5c1.5c] 5.8203 0.0000 -0.0873 -0.0375 0.0000 0.1292 0.0000 0.0000 0.1526 0.0115 0.0000 -0.0428 -0.0135 0.0000 0.0000 0.0495 -0.0158 0.0176 0.0000 0.0000 0.0149 -0.0008 0.0000 0.0000 0.0687 -0.0006 Symmetrie: mz KS: X:C(5) Y:N(8) AX1:C0.031496 AX2:N-0.148829 Kappa=1.008911;=1.016233;=1.016233;=1.016233;=1.016233;=1.016233; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-2.5-dihydroisothiazole_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-2.5-dihydroisothiazole_cation !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c1h]#5c[#5c1c] 5.7627 0.0000 -0.0640 -0.0183 0.0000 0.0915 0.0000 0.0000 -0.1083 0.0737 0.0000 -0.0704 -0.0402 0.0000 0.0000 0.1186 -0.1204 0.0160 0.0000 0.0000 -0.0115 -0.0063 0.0000 0.0000 0.0723 0.0014 Symmetrie: mz KS: X:N(5) Y:C(2) AX2:C0.081516 AX1:N0.032596 Kappa=1.014265;=0.940672;=0.940672;=0.940672;=0.940672;=0.940672; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c]#55c[#5n#55c] 5.9421 0.0000 -0.0262 -0.0293 0.0000 0.0977 0.0000 0.0000 -0.0243 0.1040 0.0000 -0.0768 -0.0700 0.0000 0.0000 0.1874 -0.0933 0.0254 0.0000 0.0000 -0.0101 -0.0049 0.0000 0.0000 0.0818 0.0267 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.062641 AX1:N0.036251 Kappa=1.008272;=0.881742;=0.881742;=0.881742;=0.881742;=0.881742; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylisothiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5c]#5c[#5c1c] 5.9795 0.0000 -0.0351 -0.0177 0.0000 0.0691 0.0000 0.0000 -0.0215 0.0979 0.0000 -0.0869 -0.0623 0.0000 0.0000 0.2028 -0.1057 0.0252 0.0000 0.0000 -0.0135 -0.0046 0.0000 0.0000 0.0854 0.0262 Symmetrie: mz KS: X:N(5) Y:C(2) AX2:C0.063183 AX1:N0.051681 Kappa=1.006582;=0.865076;=0.865076;=0.865076;=0.865076;=0.865076; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo-d-1.2.3-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo-d-1.2.3-thiadiazole !Degree of planarity (1 is planar): 1.000000. 5-S#5n[#5n]#65c[#65c#6c] 6.0217 0.0000 -0.0093 -0.0107 0.0000 0.0805 0.0000 0.0000 0.0175 0.1002 0.0000 -0.0788 -0.0552 0.0000 0.0000 0.1283 -0.1550 0.0282 0.0000 0.0000 0.0058 -0.0019 0.0000 0.0000 0.0994 -0.0075 Symmetrie: mz KS: X:C(6) Y:N(8) AX1:C0.068670 AX2:N-0.033267 Kappa=1.006934;=0.843090;=0.843090;=0.843090;=0.843090;=0.843090; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5c1c] 6.0848 0.0000 -0.0351 -0.0316 0.0000 0.0866 0.0000 0.0000 -0.0005 0.0692 0.0000 -0.0716 -0.0623 0.0000 0.0000 0.1418 -0.1358 0.0186 0.0000 0.0000 -0.0021 -0.0027 0.0000 0.0000 0.0768 0.0009 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.040872 AX2:C0.032874 Kappa=1.002203;=0.873760;=0.873760;=0.873760;=0.873760;=0.873760; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5c1h] 6.0719 0.0000 -0.0339 -0.0346 0.0000 0.0776 0.0000 0.0000 -0.0008 0.0712 0.0000 -0.0644 -0.0710 0.0000 0.0000 0.1446 -0.1320 0.0201 0.0000 0.0000 0.0014 -0.0036 0.0000 0.0000 0.0764 0.0071 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.048236 AX2:C0.042285 Kappa=1.001856;=0.879350;=0.879350;=0.879350;=0.879350;=0.879350; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5n1.5n] 6.0842 0.0000 -0.0391 -0.0315 0.0000 0.1002 0.0000 0.0000 0.0259 0.0614 0.0000 -0.0732 -0.0433 0.0000 0.0000 0.1216 -0.1238 0.0186 0.0000 0.0000 -0.0034 -0.0010 0.0000 0.0000 0.0721 -0.0060 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.034386 AX2:C0.011984 Kappa=1.002638;=0.887547;=0.887547;=0.887547;=0.887547;=0.887547; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5n1c] 6.0851 0.0000 -0.0373 -0.0181 0.0000 0.0788 0.0000 0.0000 0.0014 0.0654 0.0000 -0.0749 -0.0444 0.0000 0.0000 0.1298 -0.1331 0.0187 0.0000 0.0000 -0.0038 -0.0014 0.0000 0.0000 0.0770 -0.0041 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.044783 AX2:C0.015515 Kappa=1.002732;=0.869841;=0.869841;=0.869841;=0.869841;=0.869841; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5n1h] 6.0624 0.0000 -0.0335 -0.0144 0.0000 0.0660 0.0000 0.0000 -0.0016 0.0688 0.0000 -0.0758 -0.0487 0.0000 0.0000 0.1320 -0.1389 0.0206 0.0000 0.0000 -0.0030 -0.0029 0.0000 0.0000 0.0811 -0.0057 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.045501 AX2:C0.034028 Kappa=1.003058;=0.863398;=0.863398;=0.863398;=0.863398;=0.863398; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 5-S#65c[#65c#6c]#5c[#5n@5c] 6.0860 0.0000 -0.0347 -0.0217 0.0000 0.0790 0.0000 0.0000 0.0092 0.0655 0.0000 -0.0736 -0.0484 0.0000 0.0000 0.1323 -0.1322 0.0191 0.0000 0.0000 -0.0034 -0.0008 0.0000 0.0000 0.0783 -0.0031 Symmetrie: mz KS: X:C(13) Y:C(1) AX1:C0.045698 AX2:C0.013953 Kappa=1.002980;=0.869414;=0.869414;=0.869414;=0.869414;=0.869414; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 55-C#55c[#65c#5c]#5c[#65c1h]#5c[#5c1h] 4.0445 0.0000 0.0186 -0.0240 0.0000 -0.1719 0.0000 0.0000 0.0548 -0.0123 0.0000 0.0410 0.0110 0.0000 0.0000 0.1902 0.1184 0.0119 0.0000 0.0000 0.0091 -0.0022 0.0000 0.0000 0.0026 -0.0405 Symmetrie: mz KS: X:C(12) Y:C(10) AX1:C0.187326 AX2:C0.080048 Kappa=1.018953;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 55-C#5n[#5c1h]#55c[#5s#5n]#5c[#5n1h] 4.0198 0.0000 -0.0690 0.0363 0.0000 -0.1139 0.0000 0.0000 -0.0325 0.0429 0.0000 -0.0243 -0.0012 0.0000 0.0000 0.1918 -0.1376 0.0250 0.0000 0.0000 -0.0073 -0.0083 0.0000 0.0000 0.0281 0.0343 Symmetrie: mz KS: X:N(8) Y:C(5) AX2:C0.151425 AX1:N0.084382 Kappa=1.018983;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 55-C#5s[#5c]#55n[#5n#5c]#5n[#5n] 4.0486 0.0000 -0.0571 0.0389 0.0000 -0.1145 0.0000 0.0000 0.0427 -0.0932 0.0000 0.0005 0.0302 0.0000 0.0000 0.1924 0.1393 0.0186 0.0000 0.0000 0.0083 -0.0175 0.0000 0.0000 0.0061 -0.0460 Symmetrie: mz KS: X:S(1) Y:N(8) AX2:N0.160029 AX1:S0.045511 Kappa=1.017769;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-imidazo[4.5-d]isothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 55-C#5s[#5n]#5n[#5c]#55c[#5n#5c] 4.1104 0.0000 -0.0147 0.0523 0.0000 -0.1348 0.0000 0.0000 0.0274 -0.0018 0.0000 -0.0177 -0.0050 0.0000 0.0000 0.2219 -0.0883 0.0176 0.0000 0.0000 -0.0046 0.0034 0.0000 0.0000 0.0159 0.0276 Symmetrie: mz KS: X:N(6) Y:C(1) AX2:C0.151425 AX1:N0.097828 Kappa=1.013923;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 55-C#65c[#65c#6c]#55c[#5c#5c]#5c[#5c1h] 4.0346 0.0000 0.0280 0.0217 0.0000 -0.1541 0.0000 0.0000 0.0590 0.0075 0.0000 0.0403 -0.0107 0.0000 0.0000 0.1812 -0.1210 0.0128 0.0000 0.0000 0.0109 -0.0038 0.0000 0.0000 0.0007 0.0360 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.187367 AX2:C0.075347 Kappa=1.020101;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/[1.2.4]triazolo[3.4-b][1.3.4]thiadiazol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: [1.2.4]triazolo[3.4-b][1.3.4]thiadiazol !Degree of planarity (1 is planar): 1.000000. 55-N#5n[#5c]#55c[#5s#5n]#5c[#5n1h] 5.0692 0.0000 -0.0497 -0.0164 0.0000 -0.0106 0.0000 0.0000 -0.0171 -0.0406 0.0000 -0.0239 0.0081 0.0000 0.0000 0.2245 0.0602 0.0207 0.0000 0.0000 -0.0114 -0.0021 0.0000 0.0000 0.0097 -0.0336 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.115160 AX2:C0.098599 Kappa=1.004380;=0.878923;=0.878923;=0.878923;=0.878923;=0.878923; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1.3-dimethylborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1c]#6n[#6b1c]1cl 2.9205 0.0000 0.0000 0.0000 -0.0586 0.0643 0.0000 0.0000 -0.2501 0.0000 0.2924 0.0000 0.0000 0.1969 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0000 0.0198 0.0000 Symmetrie: mm2 KS: Z:Cl(8) Y:N(2) AX2:N0.023044 AX1:Cl-0.076989 Kappa=1.037283;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1.3-dimethylborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1c]#6n[#6b1c]1f 2.9447 0.0000 0.0000 0.0000 -0.0533 0.1041 0.0000 0.0000 -0.2651 0.0000 0.3663 0.0000 0.0000 0.2078 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0269 0.0000 0.0000 0.0000 0.0185 0.0000 Symmetrie: mm2 KS: Z:F(8) Y:N(2) AX2:N0.023761 AX1:F-0.021904 Kappa=1.044038;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-bis(dimethylamino)-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-bis(dimethylamino)-1.3-dimethylborazine !Degree of planarity (1 is planar): 0.999936. 6-B#6n[#6b1c]#6n[#6b1c]1n 2.9644 0.0000 0.0000 0.0000 -0.0057 0.1501 0.0000 0.0000 -0.2240 0.0000 0.3163 0.0000 0.0000 0.2204 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 0.0128 0.0000 Symmetrie: mm2 KS: Z:N(7) Y:N(2) AX1:N0.008508 AX2:N-0.001677 Kappa=1.043223;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1c]#6n[#6b1c]@6c 2.9144 0.0000 0.0000 0.0000 -0.0015 0.1537 0.0000 0.0000 0.2465 0.0000 0.3080 0.0000 0.0000 -0.1893 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0195 0.0000 0.0000 0.0000 0.0101 0.0000 Symmetrie: mm2 KS: Z:C(8) X:N(6) AX2:N0.012776 AX1:C-0.051384 Kappa=1.051177;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlor-3-methyl-4-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlor-3-methyl-4-phenylborazine !Degree of planarity (1 is planar): 0.999989. 6-B#6n[#6b1c]#6n[#6b1h]1cl 2.9257 0.0000 0.0346 0.0580 0.0000 -0.2702 0.0000 0.0000 0.0340 -0.0646 0.0000 0.0056 0.0095 0.0000 0.0000 0.3330 0.0115 0.0200 0.0000 0.0000 -0.0008 0.0047 0.0000 0.0000 0.0119 0.0186 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.033000 Kappa=1.040383;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluor-3-methyl-4-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluor-3-methyl-4-phenylborazine !Degree of planarity (1 is planar): 0.999888. 6-B#6n[#6b1c]#6n[#6b1h]1f 2.9607 0.0000 0.0290 0.0540 0.0000 -0.3032 0.0000 0.0000 0.0158 -0.0360 0.0000 0.0218 0.0373 0.0000 0.0000 0.3905 0.0084 0.0324 0.0000 0.0000 0.0067 -0.0118 0.0000 0.0000 0.0082 0.0190 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.029997 Kappa=1.044003;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-tert-butylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-tert-butylborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1c]#6n[#6b1h]1h 2.8831 0.0000 0.0121 0.0217 0.0000 -0.3006 0.0000 0.0000 -0.0034 -0.0035 0.0000 0.0054 0.0129 0.0000 0.0000 0.3234 0.0129 0.0218 0.0000 0.0000 0.0071 -0.0106 0.0000 0.0000 0.0104 0.0175 Symmetrie: mz KS: X:N(2) Y:N(6) AX1:N0.026887 AX2:N0.014664 Kappa=1.043792;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-bis(dimethylamino)-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-bis(dimethylamino)-1.3-dimethylborazine !Degree of planarity (1 is planar): 0.998271. 6-B#6n[#6b1c]#6n[#6b1h]1n 2.9644 0.0000 0.0012 0.0008 0.0000 -0.2764 0.0000 0.0000 -0.0127 0.0051 0.0000 -0.0052 -0.0135 0.0000 0.0000 0.3634 -0.0295 0.0053 0.0000 0.0000 0.0002 0.0147 0.0000 0.0000 0.0049 0.0005 Symmetrie: mz KS: X:N(6) Y:N(4) AX1:N0.010387 AX2:N0.000592 Kappa=1.043239;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluor-3-methyl-4-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluor-3-methyl-4-phenylborazine !Degree of planarity (1 is planar): 0.999975. 6-B#6n[#6b1c]#6n[#6b1h]@6c 2.9666 0.0000 -0.0005 0.0067 0.0000 -0.3044 0.0000 0.0000 -0.0135 0.0063 0.0000 0.0092 0.0123 0.0000 0.0000 0.3419 -0.0168 0.0186 0.0000 0.0000 0.0048 -0.0040 0.0000 0.0000 0.0101 0.0268 Symmetrie: mz KS: X:N(6) Y:N(2) AX1:N0.016020 AX2:N0.013365 Kappa=1.044003;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloroborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1h]#6n[#6b1h]1cl 2.9205 0.0000 0.0000 0.0000 -0.0537 0.0802 0.0000 0.0000 0.2559 0.0000 0.2869 0.0000 0.0000 -0.1942 0.0000 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:Cl(9) X:N(4) AX2:N0.032875 AX1:Cl-0.064025 Kappa=1.035397;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoroborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1h]#6n[#6b1h]1f 2.9780 0.0000 0.0000 0.0000 -0.0533 0.1217 0.0000 0.0000 -0.2714 0.0000 0.3668 0.0000 0.0000 0.2162 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0421 0.0000 0.0000 0.0000 0.0020 0.0000 Symmetrie: mm2 KS: Z:F(9) Y:N(6) AX2:N0.028720 AX1:F-0.016538 Kappa=1.037375;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: borazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1h]#6n[#6b1h]1h 2.9066 0.0000 0.0000 0.0000 0.0294 0.1526 0.0000 0.0000 0.2537 0.0000 -0.2882 0.0000 0.0000 0.1978 0.0000 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0447 0.0000 0.0000 0.0000 -0.0036 0.0000 Symmetrie: mm2 KS: Z:DUM0 X:N(6) AX2:N0.025414 Kappa=1.039181;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dimethylamino)borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dimethylamino)borazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1h]#6n[#6b1h]1n 3.0147 0.0000 0.0000 0.0000 0.0113 0.1630 0.0000 0.0000 -0.2167 0.0000 0.3115 0.0000 0.0000 0.2586 0.0000 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0123 0.0000 Symmetrie: mm2 KS: Z:N(9) Y:N(4) AX1:N0.027850 AX2:N0.004128 Kappa=1.038839;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-B#6n[#6b1h]#6n[#6b1h]@6c 2.9581 0.0000 0.0000 0.0000 -0.0047 0.1654 0.0000 0.0000 0.2426 0.0000 0.2955 0.0000 0.0000 -0.2148 0.0000 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0352 0.0000 0.0000 0.0000 0.0007 0.0000 Symmetrie: mm2 KS: Z:C(8) X:N(2) AX2:N0.018170 AX1:C-0.043082 Kappa=1.042220;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylindol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylindol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1c]1h 3.9843 0.0000 0.0363 0.0236 0.0000 -0.1381 0.0000 0.0000 0.0215 -0.0154 0.0000 0.0220 0.0163 0.0000 0.0000 0.2248 -0.0051 0.0202 0.0000 0.0000 0.0088 -0.0118 0.0000 0.0000 -0.0027 0.0036 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.152781 AX2:C0.144037 Kappa=1.018109;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-1H-indole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1cl]1h 3.9280 0.0000 0.0156 0.0237 0.0000 -0.1364 0.0000 0.0000 0.0075 -0.0091 0.0000 0.0164 0.0185 0.0000 0.0000 0.2203 -0.0167 0.0241 0.0000 0.0000 0.0026 -0.0117 0.0000 0.0000 -0.0057 0.0025 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.157516 AX2:C0.145594 Kappa=1.018639;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-1H-indole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1f]1h 3.9646 0.0000 0.0220 0.0237 0.0000 -0.1296 0.0000 0.0000 0.0073 -0.0123 0.0000 0.0177 0.0194 0.0000 0.0000 0.2172 -0.0191 0.0216 0.0000 0.0000 0.0040 -0.0102 0.0000 0.0000 -0.0054 -0.0001 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.162216 AX2:C0.143866 Kappa=1.021007;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indole-7-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indole-7-carbonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1h]1.5c[3n] 4.0535 0.0000 0.0378 0.0350 0.0000 -0.1209 0.0000 0.0000 0.0297 -0.0179 0.0000 0.0189 0.0117 0.0000 0.0000 0.2350 -0.0183 0.0079 0.0000 0.0000 0.0015 -0.0041 0.0000 0.0000 -0.0044 0.0141 Symmetrie: mz KS: X:C(11) Y:C(4) AX1:C0.144759 AX2:C0.136725 Kappa=1.020069;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1h]1c 4.0623 0.0000 0.0339 0.0180 0.0000 -0.1521 0.0000 0.0000 0.0225 -0.0094 0.0000 0.0240 0.0179 0.0000 0.0000 0.2289 -0.0235 0.0132 0.0000 0.0000 0.0107 -0.0051 0.0000 0.0000 0.0049 0.0124 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.152177 AX2:C0.139861 Kappa=1.015027;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1h]1h 3.9898 0.0000 0.0342 0.0231 0.0000 -0.1481 0.0000 0.0000 0.0211 -0.0107 0.0000 0.0225 0.0178 0.0000 0.0000 0.2261 -0.0112 0.0185 0.0000 0.0000 0.0091 -0.0133 0.0000 0.0000 -0.0025 0.0060 Symmetrie: mz KS: X:C(7) Y:C(1) AX1:C0.154722 AX2:C0.145374 Kappa=1.017701;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indol-6-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indol-6-amine !Degree of planarity (1 is planar): 0.999911. 6-C#65c[#5n#65c]#6c[#6c1n]1h 3.9879 0.0000 0.0238 0.0273 0.0000 -0.1090 0.0000 0.0000 0.0118 -0.0180 0.0000 0.0180 0.0189 0.0000 0.0000 0.2202 -0.0070 0.0217 0.0000 0.0000 0.0078 -0.0102 0.0000 0.0000 -0.0028 0.0004 Symmetrie: mz KS: X:C(8) Y:C(11) AX1:C0.148900 AX2:C0.145036 Kappa=1.019607;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-hydroxyindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-hydroxyindole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5n#65c]#6c[#6c1o]1h 4.0205 0.0000 0.0000 0.0000 0.0476 0.0407 0.0000 0.0000 -0.0994 0.0000 -0.2070 0.0000 0.0000 -0.1229 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0294 0.0000 0.0000 0.0000 0.0048 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(2) AX2:C0.153820 Kappa=1.015379;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylthio-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylthio-1H-indole !Degree of planarity (1 is planar): 0.999998. 6-C#65c[#5n#65c]#6c[#6c1s]1h 3.9386 0.0000 -0.0323 0.0098 0.0000 -0.1511 0.0000 0.0000 -0.0151 -0.0069 0.0000 -0.0239 0.0074 0.0000 0.0000 0.2256 -0.0053 0.0225 0.0000 0.0000 -0.0130 0.0012 0.0000 0.0000 -0.0014 -0.0046 Symmetrie: mz KS: X:H(8) Y:C(4) AX2:C0.150971 AX1:H0.034520 Kappa=1.018675;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine !Degree of planarity (1 is planar): 0.999895. 6-C#65c[#5n#65c]#6c[#6n1h]1h 4.0098 0.0000 0.0405 0.0210 0.0000 -0.1385 0.0000 0.0000 0.0206 -0.0100 0.0000 0.0215 0.0146 0.0000 0.0000 0.2251 -0.0212 0.0204 0.0000 0.0000 0.0070 -0.0092 0.0000 0.0000 0.0009 0.0096 Symmetrie: mz KS: X:C(8) Y:C(9) AX1:C0.156842 AX2:C0.147403 Kappa=1.017780;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5o#65c]#6c[#66c1h]1h 3.9494 0.0000 0.0436 0.0156 0.0000 -0.1548 0.0000 0.0000 0.0213 0.0005 0.0000 0.0322 0.0129 0.0000 0.0000 0.2271 -0.0196 0.0159 0.0000 0.0000 0.0101 -0.0076 0.0000 0.0000 -0.0053 0.0101 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.171608 AX2:C0.132829 Kappa=1.022607;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chlorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chlorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5o#65c]#6c[#6c1cl]1h 3.9046 0.0000 0.0174 0.0268 0.0000 -0.1440 0.0000 0.0000 0.0053 -0.0024 0.0000 0.0111 0.0212 0.0000 0.0000 0.2212 -0.0251 0.0236 0.0000 0.0000 0.0058 -0.0062 0.0000 0.0000 0.0086 0.0018 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.155102 AX2:C0.152695 Kappa=1.021177;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5o#65c]#6c[#6c1f]1h 3.9395 0.0000 0.0154 0.0321 0.0000 -0.1378 0.0000 0.0000 0.0078 -0.0045 0.0000 0.0119 0.0228 0.0000 0.0000 0.2174 -0.0292 0.0210 0.0000 0.0000 0.0038 -0.0064 0.0000 0.0000 0.0057 0.0014 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.157351 AX1:C0.153642 Kappa=1.023455;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5o#65c]#6c[#6c1h]1h 3.9664 0.0000 0.0076 0.0431 0.0000 -0.1572 0.0000 0.0000 -0.0009 -0.0146 0.0000 0.0076 0.0260 0.0000 0.0000 0.2297 -0.0195 0.0176 0.0000 0.0000 0.0030 -0.0128 0.0000 0.0000 0.0084 0.0046 Symmetrie: mz KS: X:C(5) Y:C(7) AX1:C0.155061 AX2:C0.150213 Kappa=1.021543;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5.6-dihydroxybenzofurane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5.6-dihydroxybenzofurane !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5o#65c]#6c[#6c1o]1h 4.0675 0.0000 0.0364 0.0453 0.0000 -0.1321 0.0000 0.0000 0.0115 -0.0095 0.0000 0.0149 0.0126 0.0000 0.0000 0.2326 0.0130 0.0206 0.0000 0.0000 0.0084 -0.0089 0.0000 0.0000 0.0150 0.0237 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.153466 AX1:C0.151816 Kappa=1.009608;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylbenzofuran !Degree of planarity (1 is planar): 0.998733. 6-C#65c[#5o#65c]#6c[#6c@6c]1h 3.9500 0.0000 0.0098 0.0381 0.0000 -0.1494 0.0000 0.0000 0.0059 -0.0138 0.0000 0.0081 0.0252 0.0000 0.0000 0.2247 -0.0137 0.0175 0.0000 0.0000 0.0038 -0.0112 0.0000 0.0000 0.0047 -0.0001 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.157605 AX2:C0.142399 Kappa=1.022529;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylbenzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylbenzo[b]thiophene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5s#65c]#6c[#6c1c]1h 3.9689 0.0000 0.0343 0.0180 0.0000 -0.1525 0.0000 0.0000 0.0181 -0.0120 0.0000 0.0214 0.0164 0.0000 0.0000 0.2267 0.0004 0.0204 0.0000 0.0000 0.0119 -0.0120 0.0000 0.0000 -0.0062 -0.0010 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.152675 AX2:C0.143867 Kappa=1.014813;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chlorobenzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chlorobenzo[b]thiophene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5s#65c]#6c[#6c1cl]1h 3.8759 0.0000 0.0159 0.0189 0.0000 -0.1494 0.0000 0.0000 0.0036 -0.0039 0.0000 0.0151 0.0188 0.0000 0.0000 0.2192 -0.0117 0.0247 0.0000 0.0000 0.0050 -0.0113 0.0000 0.0000 -0.0058 -0.0011 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.157546 AX2:C0.145275 Kappa=1.021794;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluorobenzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluorobenzo[b]thiophene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5s#65c]#6c[#6c1f]1h 3.9197 0.0000 0.0224 0.0208 0.0000 -0.1426 0.0000 0.0000 0.0049 -0.0068 0.0000 0.0158 0.0191 0.0000 0.0000 0.2179 -0.0128 0.0231 0.0000 0.0000 0.0053 -0.0091 0.0000 0.0000 -0.0035 0.0010 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.162389 AX2:C0.144086 Kappa=1.020362;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5s#65c]#6c[#6c1h]1h 3.9530 0.0000 0.0296 0.0212 0.0000 -0.1638 0.0000 0.0000 0.0191 -0.0108 0.0000 0.0215 0.0178 0.0000 0.0000 0.2282 -0.0033 0.0197 0.0000 0.0000 0.0116 -0.0131 0.0000 0.0000 -0.0059 0.0019 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.155084 AX2:C0.144772 Kappa=1.016668;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophen-6-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[b]thiophen-6-amine !Degree of planarity (1 is planar): 0.999955. 6-C#65c[#5s#65c]#6c[#6c1n]1h 3.9469 0.0000 0.0213 0.0240 0.0000 -0.1220 0.0000 0.0000 0.0068 -0.0135 0.0000 0.0167 0.0200 0.0000 0.0000 0.2203 -0.0003 0.0225 0.0000 0.0000 0.0087 -0.0105 0.0000 0.0000 -0.0005 -0.0026 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.147409 AX2:C0.146867 Kappa=1.018619;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophen-6-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[b]thiophen-6-ol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#5s#65c]#6c[#6c1o]1h 3.9227 0.0000 0.0226 0.0202 0.0000 -0.1334 0.0000 0.0000 0.0060 -0.0107 0.0000 0.0159 0.0205 0.0000 0.0000 0.2214 -0.0112 0.0208 0.0000 0.0000 0.0066 -0.0087 0.0000 0.0000 0.0067 -0.0052 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.154023 AX2:C0.146873 Kappa=1.020148;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#55c]#6c[#6c1h]1h 3.9462 0.0000 0.0206 0.0279 0.0000 -0.1697 0.0000 0.0000 0.0141 -0.0147 0.0000 0.0196 0.0217 0.0000 0.0000 0.2293 -0.0133 0.0185 0.0000 0.0000 0.0078 -0.0139 0.0000 0.0000 -0.0011 -0.0075 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.161421 AX2:C0.133338 Kappa=1.021376;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/s-indacene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: s-indacene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#65c[#65c#5c]1h 3.9429 0.0000 0.0000 0.0000 0.0393 0.0847 0.0000 0.0000 -0.1905 0.0000 -0.2242 0.0000 0.0000 -0.1264 0.0000 0.0000 0.0000 0.0178 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0000 -0.0051 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(5) AX2:C0.163290 Kappa=1.020782;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1c]1h 3.9765 0.0000 0.0300 0.0214 0.0000 -0.1550 0.0000 0.0000 0.0145 -0.0164 0.0000 0.0221 0.0163 0.0000 0.0000 0.2267 -0.0019 0.0192 0.0000 0.0000 0.0111 -0.0141 0.0000 0.0000 -0.0055 -0.0062 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.150795 AX2:C0.139681 Kappa=1.018558;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:32:59 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenylbenzofuran !Degree of planarity (1 is planar): 0.999969. 6-C#65c[#65c#5c]#6c[#6c1c]@6c 4.0372 0.0000 0.0219 0.0158 0.0000 -0.1491 0.0000 0.0000 0.0148 -0.0113 0.0000 0.0251 0.0193 0.0000 0.0000 0.2288 -0.0204 0.0123 0.0000 0.0000 0.0081 -0.0081 0.0000 0.0000 -0.0075 -0.0024 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.137779 AX2:C0.132323 Kappa=1.018561;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:32:59 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chlorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chlorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1cl]1h 3.9160 0.0000 0.0139 0.0244 0.0000 -0.1521 0.0000 0.0000 0.0013 -0.0077 0.0000 0.0153 0.0174 0.0000 0.0000 0.2217 -0.0140 0.0241 0.0000 0.0000 0.0043 -0.0122 0.0000 0.0000 -0.0031 -0.0014 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.155635 AX2:C0.141392 Kappa=1.018177;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1f]1h 3.9544 0.0000 0.0190 0.0243 0.0000 -0.1459 0.0000 0.0000 0.0011 -0.0111 0.0000 0.0167 0.0187 0.0000 0.0000 0.2190 -0.0164 0.0218 0.0000 0.0000 0.0053 -0.0109 0.0000 0.0000 -0.0036 -0.0043 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.160698 AX2:C0.140070 Kappa=1.020724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1h]1c 4.0514 0.0000 0.0285 0.0193 0.0000 -0.1683 0.0000 0.0000 0.0178 -0.0098 0.0000 0.0221 0.0167 0.0000 0.0000 0.2333 -0.0174 0.0120 0.0000 0.0000 0.0116 -0.0044 0.0000 0.0000 0.0041 0.0114 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.150058 AX2:C0.134151 Kappa=1.015003;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-1H-indol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1h]1cl 4.0949 0.0000 0.0528 0.0669 0.0000 -0.1186 0.0000 0.0000 0.0626 -0.0876 0.0000 0.0242 0.0208 0.0000 0.0000 0.2394 0.0096 0.0138 0.0000 0.0000 0.0097 -0.0088 0.0000 0.0000 -0.0079 -0.0037 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.158908 AX2:C0.139784 Kappa=1.007113;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-1H-indol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1h]1f 3.9647 0.0000 0.0708 0.1005 0.0000 -0.1200 0.0000 0.0000 0.0784 -0.1073 0.0000 0.0386 0.0459 0.0000 0.0000 0.2676 0.0169 0.0196 0.0000 0.0000 0.0185 -0.0192 0.0000 0.0000 -0.0221 -0.0183 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.164368 AX2:C0.144281 Kappa=1.017918;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1h]1h 3.9648 0.0000 0.0424 0.0127 0.0000 -0.1650 0.0000 0.0000 0.0322 -0.0058 0.0000 0.0365 0.0098 0.0000 0.0000 0.2285 -0.0027 0.0174 0.0000 0.0000 0.0146 -0.0122 0.0000 0.0000 -0.0086 0.0010 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.177167 AX2:C0.115170 Kappa=1.019665;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 0.999713. 6-C#65c[#65c#5c]#6c[#6c1h]@6c 4.0233 0.0000 0.0266 0.0117 0.0000 -0.1884 0.0000 0.0000 0.0099 -0.0097 0.0000 0.0226 0.0199 0.0000 0.0000 0.2349 -0.0119 0.0087 0.0000 0.0000 0.0093 -0.0075 0.0000 0.0000 0.0025 -0.0078 Symmetrie: mz KS: X:C(14) Y:C(6) AX1:C0.147785 AX2:C0.131035 Kappa=1.017934;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-amine !Degree of planarity (1 is planar): 0.999944. 6-C#65c[#65c#5c]#6c[#6c1n]1h 3.9901 0.0000 0.0196 0.0278 0.0000 -0.1263 0.0000 0.0000 0.0047 -0.0180 0.0000 0.0178 0.0190 0.0000 0.0000 0.2220 -0.0033 0.0211 0.0000 0.0000 0.0093 -0.0119 0.0000 0.0000 -0.0005 -0.0067 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.146483 AX2:C0.141784 Kappa=1.017868;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-1H-indol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-1H-indol-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1o]1cl 4.0881 0.0000 0.0369 0.0672 0.0000 -0.0913 0.0000 0.0000 0.0424 -0.0790 0.0000 0.0219 0.0242 0.0000 0.0000 0.2389 0.0027 0.0183 0.0000 0.0000 0.0045 -0.0069 0.0000 0.0000 -0.0049 -0.0005 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.152027 AX2:C0.137931 Kappa=1.009773;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-1H-indol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-1H-indol-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1o]1f 3.9429 0.0000 0.0554 0.1043 0.0000 -0.0913 0.0000 0.0000 0.0593 -0.1017 0.0000 0.0368 0.0514 0.0000 0.0000 0.2669 0.0110 0.0246 0.0000 0.0000 0.0128 -0.0171 0.0000 0.0000 -0.0178 -0.0160 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.155708 AX2:C0.145052 Kappa=1.021774;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6c1o]1h 3.9579 0.0000 0.0202 0.0239 0.0000 -0.1374 0.0000 0.0000 0.0028 -0.0148 0.0000 0.0161 0.0200 0.0000 0.0000 0.2227 -0.0138 0.0195 0.0000 0.0000 0.0066 -0.0104 0.0000 0.0000 0.0062 -0.0102 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.152447 AX2:C0.142358 Kappa=1.020743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6n1h]1h 3.9963 0.0000 0.0389 0.0087 0.0000 -0.1317 0.0000 0.0000 0.0174 -0.0001 0.0000 0.0325 0.0051 0.0000 0.0000 0.2272 -0.0148 0.0197 0.0000 0.0000 0.0114 -0.0107 0.0000 0.0000 0.0092 0.0014 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.184306 AX2:C0.113585 Kappa=1.018009;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)furo[2.3-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)furo[2.3-c]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#5c]#6c[#6n@5c]1h 3.9756 0.0000 0.0071 0.0316 0.0000 -0.1516 0.0000 0.0000 0.0105 -0.0134 0.0000 0.0099 0.0239 0.0000 0.0000 0.2222 -0.0115 0.0205 0.0000 0.0000 0.0035 -0.0132 0.0000 0.0000 -0.0039 -0.0051 Symmetrie: mz KS: X:C(5) Y:C(7) AX1:C0.148349 AX2:C0.141570 Kappa=1.017880;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.998067. 6-C#65c[#65c#5c]#6c[#6n@6c]1h 3.9575 0.0000 0.0186 0.0258 0.0000 -0.1593 0.0000 0.0000 0.0054 -0.0247 0.0000 0.0224 0.0162 0.0000 0.0000 0.2216 0.0106 0.0168 0.0000 0.0000 0.0091 -0.0122 0.0000 0.0000 0.0009 -0.0140 Symmetrie: mz KS: X:C(1) Y:C(9) AX1:C0.165649 AX2:C0.133154 Kappa=1.020484;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-carbazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-carbazole !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#65c#65c]#6c[#6c1h]1h 3.9704 0.0000 0.0295 0.0275 0.0000 -0.1701 0.0000 0.0000 0.0169 -0.0157 0.0000 0.0196 0.0198 0.0000 0.0000 0.2291 -0.0011 0.0164 0.0000 0.0000 0.0107 -0.0150 0.0000 0.0000 -0.0046 -0.0007 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.152557 AX2:C0.144040 Kappa=1.019241;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 6-C#65c[#665c#5c]#6c[#6c1h]1h 3.9603 0.0000 0.0090 0.0377 0.0000 -0.1789 0.0000 0.0000 -0.0017 -0.0259 0.0000 0.0057 0.0273 0.0000 0.0000 0.2293 0.0029 0.0171 0.0000 0.0000 0.0075 -0.0137 0.0000 0.0000 0.0010 -0.0005 Symmetrie: mz KS: X:C(5) Y:C(7) AX2:C0.163494 AX1:C0.118507 Kappa=1.018602;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.999933. 6-C#65c[#75c#65c]#6c[#6c1h]1h 3.9781 0.0000 0.0316 0.0240 0.0000 -0.1640 0.0000 0.0000 0.0151 -0.0107 0.0000 0.0212 0.0173 0.0000 0.0000 0.2290 -0.0081 0.0173 0.0000 0.0000 0.0106 -0.0137 0.0000 0.0000 -0.0029 -0.0009 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.152513 AX2:C0.140960 Kappa=1.018004;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#65n[#65c#5c]#6c[#6n1h]1h 3.9333 0.0000 -0.0659 0.0540 0.0000 -0.1256 0.0000 0.0000 -0.0677 -0.0352 0.0000 -0.0280 0.0365 0.0000 0.0000 0.2321 0.0049 0.0223 0.0000 0.0000 -0.0003 -0.0155 0.0000 0.0000 0.0183 -0.0016 Symmetrie: mz KS: X:N(4) Y:C(1) AX2:C0.180327 AX1:N0.093861 Kappa=1.018842;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#665c#6c]#66c[#66c#6c]1h 3.9876 0.0000 0.0166 0.0291 0.0000 -0.1715 0.0000 0.0000 0.0156 -0.0214 0.0000 0.0090 0.0207 0.0000 0.0000 0.2305 -0.0052 0.0183 0.0000 0.0000 0.0084 -0.0167 0.0000 0.0000 -0.0014 -0.0041 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.138741 AX2:C0.135608 Kappa=1.016801;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#665c#6c]#6c[#6c1h]1h 3.9636 0.0000 0.0038 0.0348 0.0000 -0.1724 0.0000 0.0000 -0.0001 -0.0266 0.0000 -0.0007 0.0301 0.0000 0.0000 0.2279 -0.0061 0.0173 0.0000 0.0000 0.0043 -0.0180 0.0000 0.0000 0.0019 -0.0069 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.160113 AX1:C0.117514 Kappa=1.019264;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perylene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#666c#6c]#6c[#66c1h]1h 3.9711 0.0000 -0.0045 0.0415 0.0000 -0.1695 0.0000 0.0000 -0.0080 -0.0385 0.0000 -0.0078 0.0368 0.0000 0.0000 0.2294 0.0084 0.0169 0.0000 0.0000 0.0031 -0.0180 0.0000 0.0000 0.0042 -0.0112 Symmetrie: mz KS: X:C(5) Y:C(16) AX2:C0.183747 AX1:C0.106374 Kappa=1.020002;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perylene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#666c#6c]#6c[#6c1h]1h 3.9693 0.0000 0.0149 0.0289 0.0000 -0.1675 0.0000 0.0000 0.0097 -0.0258 0.0000 0.0094 0.0251 0.0000 0.0000 0.2291 0.0063 0.0174 0.0000 0.0000 0.0078 -0.0146 0.0000 0.0000 0.0017 -0.0088 Symmetrie: mz KS: X:C(1) Y:C(3) AX2:C0.150739 AX1:C0.140350 Kappa=1.019891;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#666c#6c]#6c[#6n1c]1h 4.0423 0.0000 0.0301 0.0057 0.0000 -0.1275 0.0000 0.0000 0.0178 -0.0107 0.0000 0.0370 0.0070 0.0000 0.0000 0.2298 0.0115 0.0235 0.0000 0.0000 0.0115 -0.0084 0.0000 0.0000 0.0039 -0.0100 Symmetrie: mz KS: X:C(3) Y:C(14) AX1:C0.186940 AX2:C0.103287 Kappa=1.018103;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#666c#6c]#6c[#6n1h]1h 4.0180 0.0000 0.0347 0.0069 0.0000 -0.1341 0.0000 0.0000 0.0230 -0.0049 0.0000 0.0372 0.0066 0.0000 0.0000 0.2278 0.0021 0.0200 0.0000 0.0000 0.0118 -0.0094 0.0000 0.0000 0.0053 -0.0058 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.193382 AX2:C0.098953 Kappa=1.019402;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenalen_N/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenalene_N !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#666n#6c]#6c[#6c1h]1h 4.0200 0.0000 -0.0011 0.0300 0.0000 -0.1114 0.0000 0.0000 -0.0106 -0.0252 0.0000 0.0009 0.0236 0.0000 0.0000 0.2240 0.0163 0.0221 0.0000 0.0000 0.0041 -0.0097 0.0000 0.0000 0.0075 -0.0090 Symmetrie: mz KS: X:C(1) Y:C(4) AX2:C0.160319 AX1:C0.133168 Kappa=1.017537;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#65c]#6c[#6c1h]1h 4.0046 0.0000 0.0419 0.0211 0.0000 -0.1688 0.0000 0.0000 0.0356 -0.0109 0.0000 0.0286 0.0141 0.0000 0.0000 0.2375 0.0064 0.0158 0.0000 0.0000 0.0141 -0.0134 0.0000 0.0000 0.0002 -0.0018 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.173436 AX2:C0.118103 Kappa=1.016801;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-benzphenanthrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-benzphenanthrene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#66c]#6c[#66c1h]1h 4.0047 0.0000 0.0000 0.0000 0.0385 0.0581 0.0000 0.0000 -0.1584 0.0000 -0.2207 0.0000 0.0000 -0.1282 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0000 -0.0017 0.0000 Symmetrie: mm2 KS: Z:DUM4 Y:C(7) AX2:C0.181355 Kappa=1.015663;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9.10-phenanthrenedione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9.10-phenanthrenedione !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#66c]#6c[#6c1h]1h 4.0144 0.0000 0.0223 0.0279 0.0000 -0.1732 0.0000 0.0000 0.0160 -0.0232 0.0000 0.0122 0.0271 0.0000 0.0000 0.2393 0.0000 0.0178 0.0000 0.0000 0.0102 -0.0135 0.0000 0.0000 0.0123 -0.0082 Symmetrie: mz KS: X:C(1) Y:C(12) AX2:C0.152485 AX1:C0.139432 Kappa=1.014808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anthracene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anthracene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#66c[#66c#6c]1h 3.9720 0.0000 0.0000 0.0000 0.0319 0.0532 0.0000 0.0000 -0.1512 0.0000 -0.2157 0.0000 0.0000 -0.1264 0.0000 0.0000 0.0000 0.0252 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0000 0.0026 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(1) AX2:C0.144474 Kappa=1.020285;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anthracendiephenylphosphinesulfid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anthracendiephenylphosphinesulfid !Degree of planarity (1 is planar): 0.997241. 6-C#66c[#66c#6c]#66c[#66c#6c]1p[1.5s@6c@6c] 4.0096 0.0000 0.0000 0.0000 -0.0380 0.0164 0.0000 0.0000 0.1246 0.0000 0.1779 0.0000 0.0000 -0.1278 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0036 0.0000 Symmetrie: mm2 KS: Z:P(2) X:C(16) AX2:C0.121732 AX1:P-0.048397 Kappa=1.014435;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anthracen-10-ylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anthracen-10-ylphosphine !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#66c[#66c#6c]1p[1h1h] 4.1142 0.0000 0.0000 0.0000 -0.0138 0.0384 0.0000 0.0000 -0.1323 0.0000 0.1821 0.0000 0.0000 0.1284 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0000 0.0050 0.0000 Symmetrie: mm2 KS: Z:P(1) Y:C(15) AX2:C0.124519 AX1:P-0.061197 Kappa=1.009519;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/10-phenylanthracene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 10-phenylanthracene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#66c[#66c#6c]@6c 4.0673 0.0000 0.0114 0.0200 0.0000 -0.1550 0.0000 0.0000 0.0122 -0.0215 0.0000 0.0158 0.0285 0.0000 0.0000 0.2315 0.0016 0.0130 0.0000 0.0000 0.0073 -0.0122 0.0000 0.0000 -0.0038 -0.0012 Symmetrie: mz KS: X:C(6) Y:C(14) AX1:C0.131482 AX2:C0.131444 Kappa=1.017607;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-anthracen-10-yl-pyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-anthracen-10-yl-pyridin-2-1H-one !Degree of planarity (1 is planar): 0.999834. 6-C#66c[#66c#6c]#66c[#66c#6c]@6n 4.0469 0.0000 0.0000 0.0000 -0.0833 -0.0249 0.0000 0.0000 -0.1366 0.0000 0.2421 0.0000 0.0000 0.1318 0.0000 0.0000 0.0000 0.0218 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 -0.0026 0.0000 Symmetrie: mm2 KS: Z:N(7) Y:C(9) AX2:C0.139544 AX1:N0.022543 Kappa=1.016023;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#65c1h]1h 3.9723 0.0000 0.0332 0.0232 0.0000 -0.1764 0.0000 0.0000 0.0270 -0.0095 0.0000 0.0290 0.0139 0.0000 0.0000 0.2303 0.0085 0.0163 0.0000 0.0000 0.0156 -0.0133 0.0000 0.0000 -0.0005 0.0030 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.171608 AX2:C0.109911 Kappa=1.018374;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-benzphenanthrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-benzphenanthrene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#66c1h]1h 4.0047 0.0000 0.0000 0.0000 0.0385 0.0581 0.0000 0.0000 -0.1584 0.0000 -0.2207 0.0000 0.0000 -0.1282 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0000 -0.0017 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(8) AX2:C0.181355 Kappa=1.015663;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethylidene-4-hydroxynaphthalen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethylidene-4-hydroxynaphthalen-2-one !Degree of planarity (1 is planar): 0.998852. 6-C#66c[#66c#6c]#6c[#6c1.5c]1o 3.9733 0.0000 0.0000 0.0000 -0.0741 0.0131 0.0000 0.0000 -0.1743 0.0000 0.2545 0.0000 0.0000 0.1316 0.0000 0.0000 0.0000 0.0428 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0031 0.0000 Symmetrie: mm2 KS: Z:O(11) Y:C(9) AX2:C0.163989 AX1:O0.043508 Kappa=1.018947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-trimethylnaphthalene !Degree of planarity (1 is planar): 0.999985. 6-C#66c[#66c#6c]#6c[#6c1c]1c 4.0638 0.0000 0.0254 0.0175 0.0000 -0.1590 0.0000 0.0000 0.0253 -0.0133 0.0000 0.0291 0.0142 0.0000 0.0000 0.2296 -0.0065 0.0138 0.0000 0.0000 0.0121 -0.0035 0.0000 0.0000 -0.0044 0.0081 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.153517 AX2:C0.106046 Kappa=1.014604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1c]1cl 4.0990 0.0000 0.0505 0.0620 0.0000 -0.1064 0.0000 0.0000 0.0731 -0.0899 0.0000 0.0284 0.0195 0.0000 0.0000 0.2325 0.0159 0.0149 0.0000 0.0000 0.0112 -0.0074 0.0000 0.0000 -0.0042 -0.0139 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.160901 AX2:C0.117626 Kappa=1.007188;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1c]1f 4.0497 0.0000 0.0719 0.0965 0.0000 -0.1145 0.0000 0.0000 0.0924 -0.1078 0.0000 0.0415 0.0462 0.0000 0.0000 0.2734 0.0245 0.0210 0.0000 0.0000 0.0168 -0.0150 0.0000 0.0000 0.0013 -0.0272 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.169083 AX2:C0.129249 Kappa=1.011029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1c]1h 3.9786 0.0000 0.0298 0.0241 0.0000 -0.1589 0.0000 0.0000 0.0280 -0.0220 0.0000 0.0260 0.0141 0.0000 0.0000 0.2257 0.0136 0.0180 0.0000 0.0000 0.0119 -0.0122 0.0000 0.0000 -0.0049 -0.0052 Symmetrie: mz KS: X:C(8) Y:C(5) AX1:C0.166019 AX2:C0.124732 Kappa=1.018209;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalen-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalen-1-amine !Degree of planarity (1 is planar): 0.996594. 6-C#66c[#66c#6c]#6c[#6c1c]1n 4.0514 0.0000 0.0382 -0.0362 0.0000 -0.1645 0.0000 0.0000 0.0362 0.0327 0.0000 0.0290 -0.0256 0.0000 0.0000 0.2586 -0.0034 0.0098 0.0000 0.0000 0.0052 -0.0021 0.0000 0.0000 -0.0111 0.0132 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.150401 AX2:N0.070366 Kappa=1.015390;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1c]1o 4.0199 0.0000 -0.0795 0.0165 0.0000 -0.1487 0.0000 0.0000 -0.0902 -0.0113 0.0000 -0.0509 0.0132 0.0000 0.0000 0.2675 0.0338 0.0128 0.0000 0.0000 -0.0111 -0.0069 0.0000 0.0000 0.0396 0.0013 Symmetrie: mz KS: X:O(12) Y:C(2) AX2:C0.158807 AX1:O0.031658 Kappa=1.016385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenylnaphthalene !Degree of planarity (1 is planar): 0.999999. 6-C#66c[#66c#6c]#6c[#6c1c]@6c 4.0463 0.0000 0.0228 0.0166 0.0000 -0.1511 0.0000 0.0000 0.0241 -0.0191 0.0000 0.0299 0.0227 0.0000 0.0000 0.2306 -0.0003 0.0126 0.0000 0.0000 0.0095 -0.0085 0.0000 0.0000 -0.0079 -0.0064 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.157701 AX2:C0.115769 Kappa=1.018843;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1cl]1c 4.0014 0.0000 0.0077 0.0160 0.0000 -0.1586 0.0000 0.0000 0.0110 -0.0038 0.0000 0.0225 0.0160 0.0000 0.0000 0.2248 -0.0220 0.0195 0.0000 0.0000 0.0073 -0.0042 0.0000 0.0000 -0.0033 0.0060 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.162088 AX2:C0.106115 Kappa=1.016174;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dichloronaphtalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dichloronaphtalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1cl]1cl 4.0580 0.0000 0.0317 0.0587 0.0000 -0.1109 0.0000 0.0000 0.0492 -0.0755 0.0000 0.0248 0.0205 0.0000 0.0000 0.2349 -0.0033 0.0202 0.0000 0.0000 0.0050 -0.0080 0.0000 0.0000 -0.0046 -0.0111 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.162682 AX2:C0.114089 Kappa=1.009633;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1cl]1h 3.8864 0.0000 0.0070 0.0229 0.0000 -0.1544 0.0000 0.0000 -0.0014 -0.0180 0.0000 0.0046 0.0269 0.0000 0.0000 0.2218 -0.0011 0.0238 0.0000 0.0000 0.0065 -0.0094 0.0000 0.0000 0.0037 -0.0092 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.171276 AX1:C0.123740 Kappa=1.019034;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene-1-amine !Degree of planarity (1 is planar): 0.997142. 6-C#66c[#66c#6c]#6c[#6c1cl]1n 3.9563 0.0000 0.0245 -0.0290 0.0000 -0.1617 0.0000 0.0000 0.0211 0.0202 0.0000 0.0215 -0.0228 0.0000 0.0000 0.2461 0.0236 0.0141 0.0000 0.0000 0.0002 -0.0007 0.0000 0.0000 -0.0071 0.0202 Symmetrie: mz KS: X:C(2) Y:N(12) AX1:C0.155352 AX2:N0.082266 Kappa=1.019181;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1cl]1o 3.9606 0.0000 0.0376 0.0587 0.0000 -0.1516 0.0000 0.0000 0.0272 -0.0617 0.0000 0.0323 0.0344 0.0000 0.0000 0.2695 -0.0122 0.0185 0.0000 0.0000 0.0029 -0.0065 0.0000 0.0000 -0.0293 -0.0211 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.161996 AX2:C0.116362 Kappa=1.018043;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1f]1c 4.0444 0.0000 0.0136 0.0158 0.0000 -0.1525 0.0000 0.0000 0.0096 -0.0104 0.0000 0.0231 0.0183 0.0000 0.0000 0.2249 -0.0202 0.0170 0.0000 0.0000 0.0071 -0.0022 0.0000 0.0000 -0.0028 0.0044 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.169262 AX2:C0.110021 Kappa=1.017885;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-difluoronaphtalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-difluoronaphtalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1f]1f 3.9602 0.0000 0.0597 0.1000 0.0000 -0.1059 0.0000 0.0000 0.0625 -0.1027 0.0000 0.0413 0.0500 0.0000 0.0000 0.2665 0.0012 0.0250 0.0000 0.0000 0.0132 -0.0164 0.0000 0.0000 -0.0094 -0.0258 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.171220 AX2:C0.128501 Kappa=1.020703;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1f]1h 3.9642 0.0000 0.0174 0.0301 0.0000 -0.1480 0.0000 0.0000 0.0044 -0.0184 0.0000 0.0043 0.0259 0.0000 0.0000 0.2196 -0.0079 0.0225 0.0000 0.0000 0.0036 -0.0081 0.0000 0.0000 0.0064 -0.0022 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.175783 AX1:C0.123269 Kappa=1.020223;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene-1-amine !Degree of planarity (1 is planar): 0.996570. 6-C#66c[#66c#6c]#6c[#6c1f]1n 4.0029 0.0000 0.0312 -0.0294 0.0000 -0.1559 0.0000 0.0000 0.0189 0.0273 0.0000 0.0228 -0.0270 0.0000 0.0000 0.2460 0.0225 0.0110 0.0000 0.0000 0.0009 -0.0024 0.0000 0.0000 -0.0042 0.0220 Symmetrie: mz KS: X:C(2) Y:N(12) AX1:C0.162691 AX2:N0.075008 Kappa=1.020224;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1f]1o 4.0004 0.0000 0.0446 0.0598 0.0000 -0.1440 0.0000 0.0000 0.0263 -0.0703 0.0000 0.0339 0.0387 0.0000 0.0000 0.2695 -0.0090 0.0155 0.0000 0.0000 0.0042 -0.0049 0.0000 0.0000 -0.0253 -0.0246 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.167902 AX2:C0.120677 Kappa=1.019434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1c 4.0447 0.0000 0.0283 0.0171 0.0000 -0.1712 0.0000 0.0000 0.0265 -0.0140 0.0000 0.0273 0.0149 0.0000 0.0000 0.2306 -0.0052 0.0117 0.0000 0.0000 0.0131 -0.0047 0.0000 0.0000 -0.0031 0.0030 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.164213 AX2:C0.110554 Kappa=1.015912;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1cl 4.0974 0.0000 0.0575 0.0644 0.0000 -0.1171 0.0000 0.0000 0.0766 -0.0858 0.0000 0.0245 0.0227 0.0000 0.0000 0.2376 0.0392 0.0151 0.0000 0.0000 0.0135 -0.0093 0.0000 0.0000 0.0043 -0.0091 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.165856 AX2:C0.108539 Kappa=1.006856;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1f 3.9850 0.0000 0.0737 0.1001 0.0000 -0.1249 0.0000 0.0000 0.0876 -0.1013 0.0000 0.0401 0.0489 0.0000 0.0000 0.2719 0.0398 0.0216 0.0000 0.0000 0.0213 -0.0190 0.0000 0.0000 -0.0078 -0.0188 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.173283 AX2:C0.121958 Kappa=1.017503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1h 3.9775 0.0000 0.0058 0.0359 0.0000 -0.1697 0.0000 0.0000 0.0008 -0.0322 0.0000 0.0001 0.0310 0.0000 0.0000 0.2297 0.0068 0.0174 0.0000 0.0000 0.0058 -0.0170 0.0000 0.0000 0.0043 -0.0089 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.168421 AX1:C0.123249 Kappa=1.018930;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-amine !Degree of planarity (1 is planar): 0.996563. 6-C#66c[#66c#6c]#6c[#6c1h]1n 4.0500 0.0000 0.0392 -0.0361 0.0000 -0.1757 0.0000 0.0000 0.0371 0.0309 0.0000 0.0293 -0.0239 0.0000 0.0000 0.2612 0.0021 0.0086 0.0000 0.0000 0.0065 -0.0008 0.0000 0.0000 -0.0132 0.0073 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.158465 AX2:N0.070045 Kappa=1.015090;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1o 4.0116 0.0000 -0.0821 0.0126 0.0000 -0.1610 0.0000 0.0000 -0.0805 -0.0143 0.0000 -0.0514 0.0147 0.0000 0.0000 0.2740 0.0386 0.0117 0.0000 0.0000 -0.0102 -0.0058 0.0000 0.0000 0.0303 -0.0182 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.165662 AX1:O0.033233 Kappa=1.017543;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-thiol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1s[1h] 4.1152 0.0000 -0.0492 0.0155 0.0000 -0.1490 0.0000 0.0000 -0.0686 -0.0185 0.0000 -0.0203 0.0149 0.0000 0.0000 0.2279 0.0255 0.0109 0.0000 0.0000 -0.0028 -0.0036 0.0000 0.0000 -0.0004 -0.0029 Symmetrie: mz KS: X:S(1) Y:C(3) AX2:C0.162781 AX1:S0.007598 Kappa=1.007935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-sulfonyl_chloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-sulfonyl_chloride !Degree of planarity (1 is planar): 0.999681. 6-C#66c[#66c#6c]#6c[#6c1h]1s[2o2o1cl] 4.0078 0.0000 0.0503 0.0574 0.0000 -0.1001 0.0000 0.0000 0.0640 -0.0754 0.0000 0.0183 -0.0010 0.0000 0.0000 0.2082 0.0256 0.0068 0.0000 0.0000 0.0093 -0.0130 0.0000 0.0000 -0.0042 -0.0099 Symmetrie: mz KS: X:C(12) Y:C(4) AX1:C0.164947 AX2:C0.111088 Kappa=1.015073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-sulfonyl_fluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-sulfonyl_fluoride !Degree of planarity (1 is planar): 0.999396. 6-C#66c[#66c#6c]#6c[#6c1h]1s[2o2o1f] 3.9903 0.0000 0.0513 0.0605 0.0000 -0.0992 0.0000 0.0000 0.0641 -0.0719 0.0000 0.0192 -0.0014 0.0000 0.0000 0.2080 0.0226 0.0078 0.0000 0.0000 0.0090 -0.0131 0.0000 0.0000 -0.0048 -0.0145 Symmetrie: mz KS: X:C(12) Y:C(4) AX1:C0.165298 AX2:C0.111227 Kappa=1.017791;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-sulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-sulfonamide !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1h]1s[2o2o1n] 4.0073 0.0000 0.0467 0.0506 0.0000 -0.1180 0.0000 0.0000 0.0585 -0.0640 0.0000 0.0246 0.0045 0.0000 0.0000 0.2091 0.0146 0.0102 0.0000 0.0000 0.0071 -0.0158 0.0000 0.0000 -0.0052 -0.0020 Symmetrie: mz KS: X:C(4) Y:C(12) AX1:C0.167748 AX2:C0.109954 Kappa=1.016936;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalene !Degree of planarity (1 is planar): 0.999989. 6-C#66c[#66c#6c]#6c[#6c1h]@6c 4.0492 0.0000 0.0338 0.0122 0.0000 -0.1649 0.0000 0.0000 0.0220 -0.0103 0.0000 0.0254 0.0180 0.0000 0.0000 0.2346 -0.0020 0.0080 0.0000 0.0000 0.0117 -0.0082 0.0000 0.0000 0.0099 -0.0067 Symmetrie: mz KS: X:C(14) Y:C(6) AX1:C0.160512 AX2:C0.108354 Kappa=1.016963;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999967. 6-C#66c[#66c#6c]#6c[#6c1n]1c 4.0697 0.0000 0.0146 0.0216 0.0000 -0.1271 0.0000 0.0000 0.0117 -0.0185 0.0000 0.0198 0.0208 0.0000 0.0000 0.2248 0.0082 0.0156 0.0000 0.0000 0.0033 -0.0081 0.0000 0.0000 0.0050 -0.0001 Symmetrie: mz KS: X:C(12) Y:C(9) AX1:C0.149968 AX2:C0.114813 Kappa=1.015697;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-3-fluoro-N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-3-fluoro-N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999437. 6-C#66c[#66c#6c]#6c[#6c1n]1cl 4.1177 0.0000 -0.0760 0.0069 0.0000 -0.1081 0.0000 0.0000 -0.1028 -0.0043 0.0000 -0.0304 0.0100 0.0000 0.0000 0.2353 0.0036 0.0166 0.0000 0.0000 -0.0105 -0.0028 0.0000 0.0000 0.0141 -0.0036 Symmetrie: mz KS: X:Cl(8) Y:C(3) AX2:C0.149771 AX1:Cl-0.009869 Kappa=1.006619;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-difluoronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-difluoronaphthalen-2-amine !Degree of planarity (1 is planar): 0.999992. 6-C#66c[#66c#6c]#6c[#6c1n]1f 3.9839 0.0000 -0.1207 -0.0039 0.0000 -0.0805 0.0000 0.0000 -0.1331 0.0066 0.0000 -0.0631 0.0085 0.0000 0.0000 0.2625 -0.0014 0.0247 0.0000 0.0000 -0.0249 -0.0023 0.0000 0.0000 0.0306 -0.0044 Symmetrie: mz KS: X:F(6) Y:C(3) AX2:C0.163414 AX1:F-0.020401 Kappa=1.019221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999963. 6-C#66c[#66c#6c]#6c[#6c1n]1h 4.0001 0.0000 0.0191 0.0310 0.0000 -0.1269 0.0000 0.0000 0.0167 -0.0236 0.0000 0.0204 0.0181 0.0000 0.0000 0.2234 0.0119 0.0210 0.0000 0.0000 0.0104 -0.0103 0.0000 0.0000 0.0023 -0.0057 Symmetrie: mz KS: X:C(11) Y:C(9) AX1:C0.160741 AX2:C0.128823 Kappa=1.018029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminonaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminonaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1n]1o 4.0211 0.0000 -0.0683 0.0141 0.0000 -0.1675 0.0000 0.0000 -0.0663 -0.0029 0.0000 -0.0497 0.0142 0.0000 0.0000 0.2789 0.0128 0.0167 0.0000 0.0000 -0.0071 -0.0022 0.0000 0.0000 0.0314 -0.0169 Symmetrie: mz KS: X:O(1) Y:C(11) AX2:C0.157558 AX1:O0.046223 Kappa=1.016791;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999863. 6-C#66c[#66c#6c]#6c[#6c1n]@6c 4.0597 0.0000 0.0119 0.0180 0.0000 -0.1174 0.0000 0.0000 0.0106 -0.0180 0.0000 0.0242 0.0243 0.0000 0.0000 0.2258 0.0018 0.0149 0.0000 0.0000 0.0073 -0.0071 0.0000 0.0000 0.0000 -0.0068 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.150363 AX2:C0.112909 Kappa=1.018708;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylnaphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1o]1c 4.0620 0.0000 0.0186 0.0225 0.0000 -0.1429 0.0000 0.0000 0.0153 -0.0116 0.0000 0.0213 0.0177 0.0000 0.0000 0.2309 -0.0077 0.0135 0.0000 0.0000 0.0095 -0.0023 0.0000 0.0000 0.0096 0.0075 Symmetrie: mz KS: X:C(12) Y:C(9) AX1:C0.160040 AX2:C0.114392 Kappa=1.016250;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1o]1h 3.9541 0.0000 0.0126 0.0288 0.0000 -0.1385 0.0000 0.0000 0.0113 -0.0151 0.0000 0.0203 0.0183 0.0000 0.0000 0.2198 0.0032 0.0218 0.0000 0.0000 0.0060 -0.0092 0.0000 0.0000 -0.0039 -0.0071 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.167104 AX2:C0.126552 Kappa=1.022255;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1.2-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1.2-diol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6c1o]1o 4.0095 0.0000 0.0383 0.0686 0.0000 -0.1361 0.0000 0.0000 0.0270 -0.0619 0.0000 0.0337 0.0411 0.0000 0.0000 0.2677 0.0059 0.0178 0.0000 0.0000 0.0031 -0.0031 0.0000 0.0000 -0.0261 -0.0120 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.161138 AX2:C0.124370 Kappa=1.017189;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalen-2-ol !Degree of planarity (1 is planar): 0.999922. 6-C#66c[#66c#6c]#6c[#6c1o]@6c 4.0410 0.0000 0.0090 0.0156 0.0000 -0.1336 0.0000 0.0000 0.0078 -0.0088 0.0000 0.0241 0.0233 0.0000 0.0000 0.2246 -0.0062 0.0147 0.0000 0.0000 0.0035 -0.0057 0.0000 0.0000 -0.0016 -0.0084 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.157677 AX2:C0.111114 Kappa=1.019286;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylnaphthalene !Degree of planarity (1 is planar): 0.998919. 6-C#66c[#66c#6c]#6c[#6c@6c]1h 3.9864 0.0000 0.0280 0.0266 0.0000 -0.1635 0.0000 0.0000 0.0254 -0.0192 0.0000 0.0242 0.0155 0.0000 0.0000 0.2337 0.0085 0.0161 0.0000 0.0000 0.0116 -0.0137 0.0000 0.0000 -0.0044 -0.0029 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.160684 AX2:C0.125976 Kappa=1.018980;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1c]1c 4.1502 0.0000 0.0000 0.0000 -0.0002 -0.1621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2438 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:C(3) Y:C(12) AX1:C0.154494 AX2:C0.115208 Kappa=1.007704;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1c]1h 3.9727 0.0000 0.0248 0.0232 0.0000 -0.1762 0.0000 0.0000 0.0056 -0.0136 0.0000 0.0240 0.0154 0.0000 0.0000 0.2312 0.0113 0.0199 0.0000 0.0000 0.0094 -0.0109 0.0000 0.0000 0.0030 -0.0052 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.171487 AX2:C0.128872 Kappa=1.019036;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylisoquinolin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylisoquinolin-4-amine !Degree of planarity (1 is planar): 0.996137. 6-C#66c[#66c#6c]#6c[#6n1c]1n 4.0460 0.0000 0.0390 -0.0295 0.0000 -0.1608 0.0000 0.0000 0.0340 0.0382 0.0000 0.0286 -0.0247 0.0000 0.0000 0.2566 0.0108 0.0111 0.0000 0.0000 0.0042 -0.0017 0.0000 0.0000 -0.0119 0.0211 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.149052 AX2:N0.071948 Kappa=1.017056;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylisoquinolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylisoquinolin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1c]1o 4.0198 0.0000 -0.0773 0.0200 0.0000 -0.1458 0.0000 0.0000 -0.0880 -0.0095 0.0000 -0.0515 0.0133 0.0000 0.0000 0.2693 0.0321 0.0150 0.0000 0.0000 -0.0091 -0.0060 0.0000 0.0000 0.0405 -0.0015 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.158242 AX1:O0.033622 Kappa=1.017740;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloroisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloroisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1h]1cl 4.1128 0.0000 0.0598 0.0603 0.0000 -0.1208 0.0000 0.0000 0.0684 -0.0858 0.0000 0.0301 0.0205 0.0000 0.0000 0.2450 0.0109 0.0169 0.0000 0.0000 0.0102 -0.0071 0.0000 0.0000 -0.0047 -0.0023 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.168516 AX2:C0.122431 Kappa=1.007656;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoroisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoroisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1h]1f 3.9945 0.0000 0.0784 0.0980 0.0000 -0.1256 0.0000 0.0000 0.0802 -0.1007 0.0000 0.0461 0.0469 0.0000 0.0000 0.2780 0.0142 0.0231 0.0000 0.0000 0.0177 -0.0179 0.0000 0.0000 -0.0148 -0.0114 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.174085 AX2:C0.131137 Kappa=1.018484;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1h]1h 4.0146 0.0000 0.0055 0.0373 0.0000 -0.1680 0.0000 0.0000 0.0065 -0.0331 0.0000 -0.0021 0.0315 0.0000 0.0000 0.2307 -0.0014 0.0181 0.0000 0.0000 0.0055 -0.0137 0.0000 0.0000 0.0041 -0.0071 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.169862 AX1:C0.126023 Kappa=1.016094;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1o]1h 3.9592 0.0000 0.0108 0.0273 0.0000 -0.1323 0.0000 0.0000 0.0051 -0.0149 0.0000 0.0180 0.0190 0.0000 0.0000 0.2200 -0.0108 0.0221 0.0000 0.0000 0.0026 -0.0091 0.0000 0.0000 -0.0022 -0.0039 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.164041 AX2:C0.132165 Kappa=1.022155;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-3.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-3.4-diol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6n1o]1o 3.9909 0.0000 -0.0717 0.0026 0.0000 -0.1295 0.0000 0.0000 -0.0710 0.0106 0.0000 -0.0516 0.0050 0.0000 0.0000 0.2673 0.0140 0.0174 0.0000 0.0000 -0.0033 0.0019 0.0000 0.0000 0.0322 -0.0023 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.158752 AX1:O0.038398 Kappa=1.020933;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5.6-dimethylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5.6-dimethylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6o1c]1c 4.0609 0.0000 0.0353 -0.0057 0.0000 -0.1295 0.0000 0.0000 0.0262 -0.0023 0.0000 0.0447 0.0051 0.0000 0.0000 0.2206 -0.0123 0.0159 0.0000 0.0000 0.0115 -0.0008 0.0000 0.0000 -0.0036 -0.0037 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.187173 AX2:C0.077583 Kappa=1.017488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6o1h]1c 4.0808 0.0000 0.0432 -0.0013 0.0000 -0.1441 0.0000 0.0000 0.0311 -0.0020 0.0000 0.0445 0.0056 0.0000 0.0000 0.2284 -0.0008 0.0138 0.0000 0.0000 0.0132 0.0018 0.0000 0.0000 0.0036 0.0047 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.196131 AX2:C0.081249 Kappa=1.015228;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[#6o1h]1h 4.0058 0.0000 0.0466 0.0073 0.0000 -0.1397 0.0000 0.0000 0.0321 -0.0074 0.0000 0.0425 0.0052 0.0000 0.0000 0.2237 0.0103 0.0197 0.0000 0.0000 0.0126 -0.0071 0.0000 0.0000 0.0015 -0.0082 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.200107 AX2:C0.090207 Kappa=1.017086;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloronaphthalen-2-amine !Degree of planarity (1 is planar): 0.999999. 6-C#66c[#66c#6c]#6c[1.5n#6c]1cl 4.1208 0.0000 -0.0773 -0.0019 0.0000 -0.0717 0.0000 0.0000 -0.1060 0.0068 0.0000 -0.0309 0.0073 0.0000 0.0000 0.2336 -0.0038 0.0186 0.0000 0.0000 -0.0120 -0.0024 0.0000 0.0000 0.0091 0.0011 Symmetrie: mz KS: X:Cl(6) Y:C(3) AX2:C0.151506 AX1:Cl-0.017424 Kappa=1.007174;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[1.5n#6c]1h 4.0440 0.0000 0.0226 0.0323 0.0000 -0.1271 0.0000 0.0000 0.0183 -0.0164 0.0000 0.0180 0.0159 0.0000 0.0000 0.2337 0.0055 0.0215 0.0000 0.0000 0.0083 -0.0099 0.0000 0.0000 0.0092 -0.0020 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.164252 AX2:C0.132772 Kappa=1.015225;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[2c#6c]1h 3.9589 0.0000 0.0448 0.0115 0.0000 -0.1798 0.0000 0.0000 0.0432 -0.0070 0.0000 0.0380 0.0081 0.0000 0.0000 0.2248 0.0135 0.0183 0.0000 0.0000 0.0173 -0.0100 0.0000 0.0000 -0.0078 -0.0099 Symmetrie: mz KS: X:C(11) Y:C(2) AX1:C0.184236 AX2:C0.091989 Kappa=1.018539;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#66c#6c]#6c[2o#6c]1h 3.9829 0.0000 0.0299 0.0176 0.0000 -0.1537 0.0000 0.0000 0.0343 -0.0093 0.0000 0.0350 0.0119 0.0000 0.0000 0.2206 0.0102 0.0223 0.0000 0.0000 0.0121 -0.0027 0.0000 0.0000 -0.0052 -0.0125 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.179732 AX2:C0.079008 Kappa=1.019295;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6n#666c]#6c[#6c1h]1h 4.0799 0.0000 0.0092 0.0287 0.0000 -0.1386 0.0000 0.0000 0.0051 -0.0219 0.0000 0.0153 0.0219 0.0000 0.0000 0.2415 0.0023 0.0174 0.0000 0.0000 0.0057 -0.0146 0.0000 0.0000 -0.0005 0.0049 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.150936 AX2:C0.134652 Kappa=1.012322;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dihydro-5-oxo-(1H.5H)-benzo[ij]quinolizine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,3-dihydro-5-oxo-(1H,5H)-benzo[ij]quinolizine !Degree of planarity (1 is planar): 0.999747. 6-C#66c[#6n#66c]#6c[#6c1h]1c 4.0310 0.0000 -0.0037 0.0287 0.0000 -0.1513 0.0000 0.0000 -0.0082 -0.0227 0.0000 0.0070 0.0268 0.0000 0.0000 0.2236 -0.0124 0.0151 0.0000 0.0000 0.0013 -0.0072 0.0000 0.0000 0.0067 -0.0018 Symmetrie: mz KS: X:C(4) Y:C(8) AX2:C0.153520 AX1:C0.127658 Kappa=1.018675;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloro-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloro-1-methylquinolin-2-one !Degree of planarity (1 is planar): 0.988486. 6-C#66c[#6n#66c]#6c[#6c1h]1cl 4.1166 0.0000 -0.0732 -0.0313 0.0000 -0.0963 0.0000 0.0000 -0.1037 -0.0002 0.0000 -0.0339 -0.0096 0.0000 0.0000 0.2326 0.0398 0.0135 0.0000 0.0000 -0.0139 0.0041 0.0000 0.0000 0.0082 -0.0138 Symmetrie: mz KS: X:Cl(1) Y:C(3) AX2:C0.123206 AX1:Cl-0.019893 Kappa=1.005416;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoro-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoro-1-methylquinolin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6n#66c]#6c[#6c1h]1f 4.0030 0.0000 -0.1183 -0.0307 0.0000 -0.1013 0.0000 0.0000 -0.1222 0.0105 0.0000 -0.0650 -0.0067 0.0000 0.0000 0.2693 0.0161 0.0230 0.0000 0.0000 -0.0249 0.0033 0.0000 0.0000 0.0151 -0.0074 Symmetrie: mz KS: X:F(1) Y:C(3) AX2:C0.130277 AX1:F-0.016233 Kappa=1.016306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6n#66c]#6c[#6c1h]1h 3.9998 0.0000 0.0023 0.0412 0.0000 -0.1766 0.0000 0.0000 -0.0069 -0.0312 0.0000 -0.0008 0.0292 0.0000 0.0000 0.2352 0.0045 0.0167 0.0000 0.0000 0.0027 -0.0158 0.0000 0.0000 0.0010 0.0004 Symmetrie: mz KS: X:C(1) Y:C(11) AX2:C0.168407 AX1:C0.124026 Kappa=1.016857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:00 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenolpyridin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenolpyridin !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6n#66c]#6c[#6c1h]1o 4.0024 0.0000 0.0175 0.0778 0.0000 -0.1658 0.0000 0.0000 0.0331 -0.0668 0.0000 0.0090 0.0489 0.0000 0.0000 0.2748 0.0038 0.0111 0.0000 0.0000 -0.0030 -0.0120 0.0000 0.0000 -0.0076 -0.0347 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.162916 AX1:C0.110620 Kappa=1.017808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:00 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methylquinolin-7-amine !Degree of planarity (1 is planar): 0.999970. 6-C#66c[#6n#66c]#6c[#6c1n]1c 4.0528 0.0000 0.0107 0.0163 0.0000 -0.1334 0.0000 0.0000 0.0044 -0.0113 0.0000 0.0206 0.0217 0.0000 0.0000 0.2259 -0.0037 0.0184 0.0000 0.0000 0.0019 -0.0054 0.0000 0.0000 0.0065 0.0011 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.150341 AX2:C0.117119 Kappa=1.017860;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoroquinolin-7-amine !Degree of planarity (1 is planar): 0.999954. 6-C#66c[#6n#66c]#6c[#6c1n]1f 3.9734 0.0000 -0.1183 -0.0009 0.0000 -0.0839 0.0000 0.0000 -0.1181 0.0065 0.0000 -0.0679 0.0088 0.0000 0.0000 0.2723 -0.0007 0.0283 0.0000 0.0000 -0.0191 -0.0049 0.0000 0.0000 0.0174 -0.0020 Symmetrie: mz KS: X:F(1) Y:C(11) AX2:C0.160202 AX1:F-0.012515 Kappa=1.020929;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-aminoquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-aminoquinolin-2-one !Degree of planarity (1 is planar): 0.999942. 6-C#66c[#6n#66c]#6c[#6c1n]1h 4.0112 0.0000 0.0154 0.0260 0.0000 -0.1050 0.0000 0.0000 0.0073 -0.0174 0.0000 0.0124 0.0247 0.0000 0.0000 0.2192 0.0010 0.0243 0.0000 0.0000 0.0045 -0.0080 0.0000 0.0000 0.0012 -0.0011 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.146772 AX1:C0.143980 Kappa=1.015863;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-aminoquinolin-8-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-aminoquinolin-8-ol !Degree of planarity (1 is planar): 0.999929. 6-C#66c[#6n#66c]#6c[#6c1n]1o 4.0180 0.0000 -0.0716 -0.0050 0.0000 -0.1276 0.0000 0.0000 -0.0716 -0.0062 0.0000 -0.0552 0.0056 0.0000 0.0000 0.2735 -0.0005 0.0174 0.0000 0.0000 -0.0071 -0.0032 0.0000 0.0000 0.0285 0.0110 Symmetrie: mz KS: X:O(12) Y:C(2) AX2:C0.155324 AX1:O0.039916 Kappa=1.019461;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolin-7-ol !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6n#66c]#6c[#6c1o]1h 3.9405 0.0000 0.0099 0.0310 0.0000 -0.1416 0.0000 0.0000 0.0074 -0.0079 0.0000 0.0197 0.0173 0.0000 0.0000 0.2221 0.0070 0.0233 0.0000 0.0000 0.0039 -0.0032 0.0000 0.0000 -0.0071 0.0076 Symmetrie: mz KS: X:C(8) Y:C(5) AX1:C0.166288 AX2:C0.128588 Kappa=1.022302;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloroquinolin-7-amine !Degree of planarity (1 is planar): 0.999967. 6-C#66c[#6n#66c]#6c[1.5n#6c]1cl 4.1208 0.0000 -0.0739 0.0017 0.0000 -0.0756 0.0000 0.0000 -0.0962 -0.0011 0.0000 -0.0348 -0.0087 0.0000 0.0000 0.2378 0.0002 0.0213 0.0000 0.0000 -0.0062 0.0049 0.0000 0.0000 0.0062 -0.0018 Symmetrie: mz KS: X:Cl(1) Y:C(8) AX2:C0.121267 AX1:Cl-0.007306 Kappa=1.007977;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-fluoroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-fluoroquinolin-2-one !Degree of planarity (1 is planar): 0.999955. 6-C#66c[#6n#66c]#6c[1.5n#6c]1f 3.9802 0.0000 -0.1204 0.0019 0.0000 -0.0565 0.0000 0.0000 -0.1254 -0.0030 0.0000 -0.0682 0.0015 0.0000 0.0000 0.2644 0.0031 0.0275 0.0000 0.0000 -0.0189 -0.0008 0.0000 0.0000 0.0161 -0.0023 Symmetrie: mz KS: X:F(1) Y:C(12) AX2:C0.152068 AX1:F-0.024931 Kappa=1.020278;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[#6c1h]1c 4.0545 0.0000 0.0223 0.0145 0.0000 -0.1636 0.0000 0.0000 0.0175 -0.0026 0.0000 0.0205 0.0201 0.0000 0.0000 0.2340 -0.0150 0.0129 0.0000 0.0000 0.0088 0.0012 0.0000 0.0000 -0.0006 0.0169 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.149421 AX2:C0.139705 Kappa=1.015196;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[#6c1h]1h 3.9747 0.0000 0.0319 0.0211 0.0000 -0.1578 0.0000 0.0000 0.0202 -0.0084 0.0000 0.0221 0.0179 0.0000 0.0000 0.2290 -0.0141 0.0196 0.0000 0.0000 0.0077 -0.0096 0.0000 0.0000 -0.0030 0.0061 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.156958 AX2:C0.146026 Kappa=1.018428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 0.999967. 6-C#66c[#6o#66c]#6c[#6c1n]1c 4.0517 0.0000 0.0127 0.0150 0.0000 -0.1238 0.0000 0.0000 0.0083 -0.0046 0.0000 0.0180 0.0252 0.0000 0.0000 0.2231 -0.0201 0.0160 0.0000 0.0000 0.0073 -0.0026 0.0000 0.0000 0.0050 0.0089 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145191 AX2:C0.133573 Kappa=1.017507;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-8-methyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-8-methyl-4H-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[#6c1o]1c 4.0292 0.0000 0.0082 0.0172 0.0000 -0.1342 0.0000 0.0000 0.0056 0.0038 0.0000 0.0186 0.0234 0.0000 0.0000 0.2178 -0.0137 0.0174 0.0000 0.0000 0.0051 0.0027 0.0000 0.0000 -0.0047 0.0172 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.146358 AX2:C0.140109 Kappa=1.017895;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-4H-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[#6c1o]1h 3.9954 0.0000 0.0226 0.0272 0.0000 -0.1207 0.0000 0.0000 0.0077 -0.0157 0.0000 0.0166 0.0195 0.0000 0.0000 0.2221 -0.0100 0.0236 0.0000 0.0000 0.0055 -0.0076 0.0000 0.0000 0.0016 0.0053 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.153073 Kappa=1.018102;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-7H-chromen-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-7H-chromen-7-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[2o#6c]1c 4.0606 0.0000 0.0071 0.0205 0.0000 -0.1344 0.0000 0.0000 -0.0126 -0.0064 0.0000 0.0009 0.0365 0.0000 0.0000 0.2153 -0.0112 0.0236 0.0000 0.0000 -0.0034 0.0033 0.0000 0.0000 -0.0006 0.0059 Symmetrie: mz KS: X:C(3) Y:C(7) AX2:C0.182554 AX1:C0.073738 Kappa=1.017322;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-7-one !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6o#66c]#6c[2o#6c]1h 4.0086 0.0000 0.0201 0.0286 0.0000 -0.1299 0.0000 0.0000 0.0200 -0.0041 0.0000 0.0305 0.0150 0.0000 0.0000 0.2205 0.0043 0.0239 0.0000 0.0000 0.0066 -0.0003 0.0000 0.0000 0.0014 -0.0062 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.187873 AX2:C0.085358 Kappa=1.018852;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thioxanthene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6s#66c]#6c[#6c1h]1h 3.9536 0.0000 0.0248 0.0105 0.0000 -0.1680 0.0000 0.0000 0.0276 0.0009 0.0000 0.0249 0.0190 0.0000 0.0000 0.2295 0.0072 0.0194 0.0000 0.0000 0.0099 -0.0099 0.0000 0.0000 -0.0197 0.0061 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.162175 AX2:C0.137347 Kappa=1.016614;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 6-C#66c[#6s#66c]#6c[1.5n#6c]1h 3.9458 0.0000 0.0231 0.0147 0.0000 -0.1373 0.0000 0.0000 0.0209 -0.0045 0.0000 0.0342 0.0128 0.0000 0.0000 0.2185 0.0078 0.0243 0.0000 0.0000 0.0104 -0.0040 0.0000 0.0000 -0.0025 -0.0137 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.184575 AX2:C0.089845 Kappa=1.018847;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indole-7-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indole-7-carbonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1.5c]#6c[#6c1h]1h 3.9552 0.0000 0.0055 0.0279 0.0000 -0.1697 0.0000 0.0000 -0.0040 -0.0208 0.0000 0.0122 0.0211 0.0000 0.0000 0.2272 0.0023 0.0171 0.0000 0.0000 0.0078 -0.0175 0.0000 0.0000 0.0052 -0.0071 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.144759 AX2:C0.140812 Kappa=1.019853;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1c]#6c[#6c1h]1h 3.9903 0.0000 0.0214 0.0253 0.0000 -0.1556 0.0000 0.0000 0.0141 -0.0215 0.0000 0.0175 0.0197 0.0000 0.0000 0.2267 0.0117 0.0199 0.0000 0.0000 0.0091 -0.0145 0.0000 0.0000 -0.0024 -0.0057 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.150058 AX2:C0.136180 Kappa=1.016244;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-1H-indol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1cl]#6c[#6c1h]1h 3.9388 0.0000 0.0082 0.0266 0.0000 -0.1489 0.0000 0.0000 0.0031 -0.0132 0.0000 0.0124 0.0208 0.0000 0.0000 0.2246 -0.0019 0.0239 0.0000 0.0000 0.0041 -0.0125 0.0000 0.0000 0.0010 -0.0037 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.158908 AX2:C0.134705 Kappa=1.017569;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-1H-indol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-1H-indol-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1cl]#6c[#6c1h]1o 3.9602 0.0000 0.0275 0.0709 0.0000 -0.1363 0.0000 0.0000 0.0409 -0.0586 0.0000 0.0251 0.0419 0.0000 0.0000 0.2674 -0.0073 0.0181 0.0000 0.0000 0.0029 -0.0082 0.0000 0.0000 -0.0117 -0.0322 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.152027 AX2:C0.132103 Kappa=1.017038;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-1H-indol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1f]#6c[#6c1h]1h 3.9768 0.0000 0.0153 0.0285 0.0000 -0.1416 0.0000 0.0000 0.0067 -0.0155 0.0000 0.0129 0.0207 0.0000 0.0000 0.2226 -0.0012 0.0218 0.0000 0.0000 0.0040 -0.0110 0.0000 0.0000 0.0026 -0.0012 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.164368 AX2:C0.133084 Kappa=1.019283;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-1H-indol-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-1H-indol-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1f]#6c[#6c1h]1o 4.0042 0.0000 0.0333 0.0722 0.0000 -0.1301 0.0000 0.0000 0.0410 -0.0617 0.0000 0.0266 0.0443 0.0000 0.0000 0.2689 -0.0067 0.0161 0.0000 0.0000 0.0030 -0.0068 0.0000 0.0000 -0.0108 -0.0270 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.155708 AX2:C0.133236 Kappa=1.017971;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1c]1h 3.9908 0.0000 0.0173 0.0279 0.0000 -0.1584 0.0000 0.0000 0.0180 -0.0182 0.0000 0.0167 0.0214 0.0000 0.0000 0.2260 0.0149 0.0172 0.0000 0.0000 0.0107 -0.0152 0.0000 0.0000 -0.0049 -0.0075 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.152206 AX2:C0.129880 Kappa=1.016489;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chlorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chlorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1cl]1h 3.9271 0.0000 0.0246 0.0145 0.0000 -0.1555 0.0000 0.0000 0.0152 -0.0032 0.0000 0.0192 0.0158 0.0000 0.0000 0.2219 0.0039 0.0234 0.0000 0.0000 0.0124 -0.0090 0.0000 0.0000 -0.0025 -0.0027 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.151260 AX2:C0.138537 Kappa=1.016106;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1f]1h 3.9643 0.0000 0.0226 0.0189 0.0000 -0.1512 0.0000 0.0000 0.0189 -0.0055 0.0000 0.0202 0.0176 0.0000 0.0000 0.2195 -0.0010 0.0206 0.0000 0.0000 0.0104 -0.0093 0.0000 0.0000 -0.0046 -0.0046 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.150689 AX2:C0.143629 Kappa=1.018748;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1h]1c 4.0635 0.0000 0.0220 0.0249 0.0000 -0.1681 0.0000 0.0000 0.0167 -0.0150 0.0000 0.0191 0.0209 0.0000 0.0000 0.2349 -0.0050 0.0110 0.0000 0.0000 0.0095 -0.0042 0.0000 0.0000 0.0050 0.0131 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.150795 AX2:C0.129880 Kappa=1.014646;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chlorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chlorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1h]1cl 4.0971 0.0000 0.0461 0.0720 0.0000 -0.1194 0.0000 0.0000 0.0633 -0.0904 0.0000 0.0202 0.0266 0.0000 0.0000 0.2442 0.0152 0.0145 0.0000 0.0000 0.0087 -0.0103 0.0000 0.0000 -0.0030 -0.0013 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.155635 AX2:C0.138537 Kappa=1.006606;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluorobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluorobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1h]1f 3.9874 0.0000 0.0641 0.1074 0.0000 -0.1247 0.0000 0.0000 0.0748 -0.1040 0.0000 0.0351 0.0538 0.0000 0.0000 0.2773 0.0247 0.0209 0.0000 0.0000 0.0167 -0.0215 0.0000 0.0000 -0.0087 -0.0124 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.160698 AX2:C0.143629 Kappa=1.016845;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobenzofuran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1h]1h 3.9853 0.0000 0.0369 0.0187 0.0000 -0.1689 0.0000 0.0000 0.0290 -0.0088 0.0000 0.0336 0.0138 0.0000 0.0000 0.2311 0.0065 0.0171 0.0000 0.0000 0.0122 -0.0119 0.0000 0.0000 -0.0035 -0.0010 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.177167 AX2:C0.105490 Kappa=1.018064;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-amine !Degree of planarity (1 is planar): 0.996045. 6-C#6c[#65c1h]#6c[#6c1h]1n 4.0526 0.0000 0.0330 -0.0455 0.0000 -0.1716 0.0000 0.0000 0.0285 0.0352 0.0000 0.0229 -0.0311 0.0000 0.0000 0.2620 0.0035 0.0080 0.0000 0.0000 0.0026 0.0025 0.0000 0.0000 -0.0063 0.0059 Symmetrie: mz KS: X:C(10) Y:N(1) AX1:C0.146483 AX2:N0.062364 Kappa=1.014660;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1h]1o 4.0243 0.0000 0.0000 0.0000 -0.0846 0.0057 0.0000 0.0000 -0.1687 0.0000 0.2756 0.0000 0.0000 0.1341 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0026 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(10) AX2:C0.152447 AX1:O0.028047 Kappa=1.015443;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylthio-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylthio-1H-indole !Degree of planarity (1 is planar): 0.993785. 6-C#6c[#65c1h]#6c[#6c1h]1s[@6c] 4.1249 0.0000 0.0240 0.0387 0.0039 -0.1284 -0.0036 -0.0037 0.0332 -0.0503 -0.0007 0.0145 0.0089 0.0040 -0.0009 0.2296 0.0038 0.0093 -0.0009 0.0016 0.0048 -0.0067 -0.0017 0.0009 0.0058 0.0041 Symmetrie: 1 KS: X:C(3) Y:C(5) AX1:C0.150971 AX2:C0.128097 Kappa=1.007813;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylbenzofuran !Degree of planarity (1 is planar): 0.999992. 6-C#6c[#65c1h]#6c[#6c1h]@6c 4.0574 0.0000 0.0141 0.0231 0.0000 -0.1663 0.0000 0.0000 0.0085 -0.0138 0.0000 0.0147 0.0184 0.0000 0.0000 0.2363 -0.0042 0.0092 0.0000 0.0000 0.0061 -0.0079 0.0000 0.0000 0.0028 0.0090 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.142399 AX2:C0.127460 Kappa=1.015676;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-amine !Degree of planarity (1 is planar): 0.999924. 6-C#6c[#65c1h]#6c[#6c1n]1h 3.9879 0.0000 0.0243 0.0231 0.0000 -0.1369 0.0000 0.0000 0.0231 -0.0118 0.0000 0.0200 0.0181 0.0000 0.0000 0.2225 0.0095 0.0198 0.0000 0.0000 0.0117 -0.0124 0.0000 0.0000 -0.0080 -0.0035 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.152634 AX2:C0.128457 Kappa=1.017868;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1o]1h 3.9957 0.0000 0.0287 0.0254 0.0000 -0.1352 0.0000 0.0000 0.0219 -0.0103 0.0000 0.0175 0.0178 0.0000 0.0000 0.2190 -0.0032 0.0217 0.0000 0.0000 0.0113 -0.0125 0.0000 0.0000 0.0029 -0.0027 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.150280 AX2:C0.134741 Kappa=1.016451;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5.6-dihydroxybenzofurane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5.6-dihydroxybenzofurane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#65c1h]#6c[#6c1o]1o 3.9470 0.0000 0.0000 0.0000 -0.0637 -0.0028 0.0000 0.0000 -0.1461 0.0000 0.2597 0.0000 0.0000 0.1197 0.0000 0.0000 0.0000 0.0496 0.0000 0.0000 0.0209 0.0000 0.0000 0.0000 0.0104 0.0000 Symmetrie: mm2 KS: Z:O(11) Y:C(6) AX2:C0.155791 AX1:O0.031696 Kappa=1.021609;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylthio-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylthio-1H-indole !Degree of planarity (1 is planar): 0.999955. 6-C#6c[#65c1h]#6c[#6c1s]1h 3.9408 0.0000 -0.0285 0.0153 0.0000 -0.1593 0.0000 0.0000 -0.0161 -0.0147 0.0000 -0.0248 0.0106 0.0000 0.0000 0.2262 0.0085 0.0209 0.0000 0.0000 -0.0150 -0.0039 0.0000 0.0000 0.0046 -0.0044 Symmetrie: mz KS: X:H(7) Y:C(6) AX2:C0.158546 AX1:H0.035151 Kappa=1.017882;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-phenylbenzofuran !Degree of planarity (1 is planar): 0.998862. 6-C#6c[#65c1h]#6c[#6c@6c]1h 3.9747 0.0000 0.0234 0.0240 0.0000 -0.1593 0.0000 0.0000 0.0221 -0.0137 0.0000 0.0179 0.0189 0.0000 0.0000 0.2244 0.0150 0.0178 0.0000 0.0000 0.0105 -0.0130 0.0000 0.0000 -0.0042 -0.0053 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.155415 AX2:C0.127460 Kappa=1.017593;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenylbenzofuran !Degree of planarity (1 is planar): 0.999429. 6-C#6c[#65c@6c]#6c[#6c1h]1c 4.0674 0.0000 0.0165 0.0285 0.0000 -0.1613 0.0000 0.0000 0.0108 -0.0159 0.0000 0.0179 0.0206 0.0000 0.0000 0.2331 -0.0076 0.0122 0.0000 0.0000 0.0023 -0.0075 0.0000 0.0000 0.0045 0.0122 Symmetrie: mz KS: X:C(3) Y:C(16) AX1:C0.137779 AX2:C0.131761 Kappa=1.014599;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-trimethylnaphthalene !Degree of planarity (1 is planar): 0.999986. 6-C#6c[#66c1c]#6c[#6c1c]1c 4.0591 0.0000 0.0267 0.0158 0.0000 -0.1582 0.0000 0.0000 0.0253 -0.0149 0.0000 0.0288 0.0162 0.0000 0.0000 0.2285 -0.0108 0.0138 0.0000 0.0000 0.0093 -0.0032 0.0000 0.0000 -0.0053 0.0003 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.153517 AX2:C0.105080 Kappa=1.015023;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1c]1cl 4.0865 0.0000 0.0000 0.0000 -0.0802 -0.0542 0.0000 0.0000 -0.1456 0.0000 0.2201 0.0000 0.0000 0.1201 0.0000 0.0000 0.0000 0.0264 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0058 0.0000 Symmetrie: mm2 KS: Z:Cl(13) Y:C(2) AX2:C0.160763 AX1:Cl-0.025762 Kappa=1.008004;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1c]1f 3.9669 0.0000 0.0000 0.0000 -0.1205 -0.0766 0.0000 0.0000 -0.1620 0.0000 0.2648 0.0000 0.0000 0.1155 0.0000 0.0000 0.0000 0.0510 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 0.0048 0.0000 Symmetrie: mm2 KS: Z:F(13) Y:C(2) AX2:C0.170355 AX1:F-0.021327 Kappa=1.018836;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.996090. 6-C#6c[#66c1c]#6c[#6c1c]1n 4.0501 0.0000 0.0378 0.0379 0.0000 -0.1626 0.0000 0.0000 0.0399 -0.0391 0.0000 0.0283 0.0253 0.0000 0.0000 0.2540 0.0069 0.0103 0.0000 0.0000 0.0049 0.0041 0.0000 0.0000 -0.0161 -0.0158 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.149968 AX2:C0.111761 Kappa=1.015037;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylnaphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1c]1o 4.0140 0.0000 0.0000 0.0000 -0.0802 -0.0114 0.0000 0.0000 -0.1642 0.0000 0.2632 0.0000 0.0000 0.1269 0.0000 0.0000 0.0000 0.0448 0.0000 0.0000 0.0144 0.0000 0.0000 0.0000 0.0081 0.0000 Symmetrie: mm2 KS: Z:O(13) Y:C(10) AX2:C0.160040 AX1:O0.026748 Kappa=1.016250;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-1-methylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-1-methylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.996922. 6-C#6c[#66c1c]#6c[#6c1cl]1n 4.0005 0.0000 -0.0445 0.0301 0.0000 -0.1604 0.0000 0.0000 -0.0315 -0.0234 0.0000 -0.0344 0.0143 0.0000 0.0000 0.2578 0.0109 0.0157 0.0000 0.0000 0.0055 -0.0087 0.0000 0.0000 0.0149 -0.0012 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.146942 AX1:N0.080125 Kappa=1.016060;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-1-methylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-1-methylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.996445. 6-C#6c[#66c1c]#6c[#6c1f]1n 4.0427 0.0000 -0.0489 0.0239 0.0000 -0.1583 0.0000 0.0000 -0.0324 -0.0276 0.0000 -0.0374 0.0159 0.0000 0.0000 0.2559 0.0228 0.0136 0.0000 0.0000 0.0074 -0.0078 0.0000 0.0000 0.0131 -0.0012 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.151641 AX1:N0.075163 Kappa=1.016551;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1h]1cl 4.0991 0.0000 0.0000 0.0694 0.0527 0.1203 0.0000 -0.0946 -0.0614 0.0000 0.1901 0.0000 0.0017 0.1772 0.0000 0.0000 0.0212 -0.0080 0.0000 0.0001 -0.0119 0.0000 0.0000 -0.0086 0.0140 0.0000 Symmetrie: mx KS: Z:C(11) Y:C(3) AX1:C0.162088 AX2:C0.127839 Kappa=1.007418;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1h]1f 3.9867 0.0000 0.0000 0.1049 0.0713 0.1360 0.0000 -0.1070 -0.0593 0.0000 0.2082 0.0000 0.0083 0.2086 0.0000 0.0000 0.0502 -0.0126 0.0000 -0.0076 -0.0133 0.0000 0.0000 -0.0225 0.0225 0.0000 Symmetrie: mx KS: Z:C(11) Y:C(3) AX1:C0.169262 AX2:C0.135239 Kappa=1.017881;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1h]1h 3.9804 0.0000 0.0343 0.0257 0.0000 -0.1648 0.0000 0.0000 0.0220 -0.0185 0.0000 0.0247 0.0164 0.0000 0.0000 0.2296 0.0090 0.0205 0.0000 0.0000 0.0105 -0.0099 0.0000 0.0000 0.0039 -0.0008 Symmetrie: mz KS: X:C(1) Y:C(7) AX1:C0.164213 AX2:C0.128572 Kappa=1.018312;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 0.997550. 6-C#6c[#66c1c]#6c[#6c1h]1n 4.0406 0.0000 -0.0500 0.0019 0.0000 -0.1846 0.0000 0.0000 -0.0426 -0.0014 0.0000 -0.0331 0.0024 0.0000 0.0000 0.2636 0.0038 0.0078 0.0000 0.0000 0.0016 -0.0020 0.0000 0.0000 0.0138 -0.0006 Symmetrie: mz KS: X:N(1) Y:C(12) AX2:C0.133573 AX1:N0.083487 Kappa=1.014915;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-8-methyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-8-methyl-4H-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1h]1o 3.9702 0.0000 0.0471 0.0626 0.0000 -0.1613 0.0000 0.0000 0.0539 -0.0617 0.0000 0.0262 0.0418 0.0000 0.0000 0.2652 0.0071 0.0148 0.0000 0.0000 0.0063 -0.0067 0.0000 0.0000 0.0141 -0.0450 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.146358 Kappa=1.018955;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylnaphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1c]#6c[#6c1o]1h 3.9699 0.0000 0.0427 0.0187 0.0000 -0.1370 0.0000 0.0000 0.0318 -0.0128 0.0000 0.0284 0.0137 0.0000 0.0000 0.2179 -0.0036 0.0249 0.0000 0.0000 0.0093 -0.0070 0.0000 0.0000 0.0038 -0.0065 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.165815 AX2:C0.126661 Kappa=1.020210;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloro-N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloro-N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999337. 6-C#6c[#66c1cl]#6c[#6c1cl]1n 3.9120 0.0000 -0.0292 0.0135 0.0000 -0.1370 0.0000 0.0000 -0.0073 -0.0123 0.0000 -0.0481 0.0106 0.0000 0.0000 0.2402 0.0289 0.0311 0.0000 0.0000 -0.0135 -0.0053 0.0000 0.0000 0.0035 -0.0106 Symmetrie: mz KS: X:N(4) Y:C(7) AX2:C0.151450 AX1:N0.065458 Kappa=1.022439;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-3-fluoro-N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-3-fluoro-N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999919. 6-C#6c[#66c1cl]#6c[#6c1f]1n 3.9482 0.0000 -0.0302 0.0067 0.0000 -0.1369 0.0000 0.0000 -0.0128 -0.0157 0.0000 -0.0468 0.0110 0.0000 0.0000 0.2434 -0.0052 0.0280 0.0000 0.0000 -0.0092 -0.0038 0.0000 0.0000 0.0056 0.0048 Symmetrie: mz KS: X:N(4) Y:C(7) AX2:C0.149771 AX1:N0.062124 Kappa=1.021736;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1cl]#6c[#6c1h]1c 4.0046 0.0000 0.0099 0.0224 0.0000 -0.1668 0.0000 0.0000 0.0075 -0.0086 0.0000 0.0199 0.0165 0.0000 0.0000 0.2282 -0.0186 0.0185 0.0000 0.0000 -0.0049 -0.0032 0.0000 0.0000 0.0008 0.0102 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.160901 AX2:C0.122963 Kappa=1.015473;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dichloronaphtalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dichloronaphtalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1cl]#6c[#6c1h]1cl 4.0644 0.0000 0.0324 0.0675 0.0000 -0.1200 0.0000 0.0000 0.0457 -0.0786 0.0000 0.0248 0.0229 0.0000 0.0000 0.2437 -0.0039 0.0203 0.0000 0.0000 0.0025 -0.0055 0.0000 0.0000 -0.0100 0.0018 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.162682 AX2:C0.128226 Kappa=1.009151;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1cl]#6c[#6c1h]1h 3.9234 0.0000 0.0110 0.0250 0.0000 -0.1626 0.0000 0.0000 0.0036 -0.0172 0.0000 0.0170 0.0188 0.0000 0.0000 0.2243 0.0046 0.0241 0.0000 0.0000 0.0036 -0.0105 0.0000 0.0000 -0.0021 -0.0042 Symmetrie: mz KS: X:C(2) Y:C(11) AX1:C0.165856 AX2:C0.136508 Kappa=1.018984;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-difluoronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-difluoronaphthalen-2-amine !Degree of planarity (1 is planar): 0.996714. 6-C#6c[#66c1f]#6c[#6c1f]1n 4.0226 0.0000 -0.0401 -0.0134 0.0000 -0.1531 0.0000 0.0000 -0.0247 0.0155 0.0000 -0.0345 -0.0112 0.0000 0.0000 0.2529 -0.0106 0.0137 0.0000 0.0000 0.0105 0.0055 0.0000 0.0000 0.0162 0.0056 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.123105 AX1:N0.083625 Kappa=1.019168;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1f]#6c[#6c1h]1c 4.0207 0.0000 0.0087 0.0223 0.0000 -0.1561 0.0000 0.0000 0.0031 -0.0081 0.0000 0.0187 0.0206 0.0000 0.0000 0.2153 -0.0169 0.0195 0.0000 0.0000 -0.0056 -0.0015 0.0000 0.0000 -0.0053 0.0092 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.169083 AX2:C0.123292 Kappa=1.016623;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-difluoronaphtalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-difluoronaphtalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1f]#6c[#6c1h]1f 3.9560 0.0000 0.0591 0.1075 0.0000 -0.1129 0.0000 0.0000 0.0560 -0.0987 0.0000 0.0395 0.0511 0.0000 0.0000 0.2684 0.0031 0.0249 0.0000 0.0000 0.0097 -0.0143 0.0000 0.0000 -0.0117 -0.0099 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.171220 AX2:C0.136064 Kappa=1.020505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1f]#6c[#6c1h]1h 3.9619 0.0000 0.0180 0.0271 0.0000 -0.1538 0.0000 0.0000 0.0051 -0.0190 0.0000 0.0185 0.0194 0.0000 0.0000 0.2205 -0.0023 0.0205 0.0000 0.0000 0.0035 -0.0085 0.0000 0.0000 0.0000 -0.0049 Symmetrie: mz KS: X:C(2) Y:C(11) AX1:C0.173283 AX2:C0.132591 Kappa=1.021458;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoroquinolin-7-amine !Degree of planarity (1 is planar): 0.996841. 6-C#6c[#66c1f]#6c[#6c1h]1n 4.0434 0.0000 -0.0453 0.0076 0.0000 -0.1693 0.0000 0.0000 -0.0358 -0.0025 0.0000 -0.0344 0.0066 0.0000 0.0000 0.2562 -0.0090 0.0110 0.0000 0.0000 0.0047 -0.0015 0.0000 0.0000 0.0210 0.0024 Symmetrie: mz KS: X:N(12) Y:C(2) AX2:C0.160202 AX1:N0.080781 Kappa=1.015796;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#65c1h]1h 3.9917 0.0000 0.0035 0.0369 0.0000 -0.1685 0.0000 0.0000 0.0015 -0.0268 0.0000 0.0026 0.0305 0.0000 0.0000 0.2310 0.0165 0.0164 0.0000 0.0000 0.0073 -0.0168 0.0000 0.0000 0.0007 -0.0011 Symmetrie: mz KS: X:C(11) Y:C(2) AX2:C0.160113 AX1:C0.118507 Kappa=1.017055;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perylene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#66c1h]1h 3.9875 0.0000 0.0000 0.0000 0.0412 0.0655 0.0000 0.0000 -0.1589 0.0000 -0.2234 0.0000 0.0000 -0.1276 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0205 0.0000 0.0000 0.0000 -0.0016 0.0000 Symmetrie: mm2 KS: Z:C(6) Y:C(4) AX2:C0.150741 Kappa=1.018220;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1c]1c 4.0587 0.0000 0.0308 0.0171 0.0000 -0.1683 0.0000 0.0000 0.0273 -0.0121 0.0000 0.0261 0.0163 0.0000 0.0000 0.2315 -0.0036 0.0117 0.0000 0.0000 0.0100 -0.0025 0.0000 0.0000 0.0008 0.0056 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.166019 AX2:C0.109160 Kappa=1.014992;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1c]1h 3.9874 0.0000 0.0020 0.0403 0.0000 -0.1685 0.0000 0.0000 -0.0018 -0.0354 0.0000 0.0002 0.0297 0.0000 0.0000 0.2276 0.0182 0.0157 0.0000 0.0000 0.0061 -0.0198 0.0000 0.0000 -0.0011 -0.0057 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.170123 AX1:C0.125555 Kappa=1.016385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.995888. 6-C#6c[#66c1h]#6c[#6c1c]1n 4.0424 0.0000 0.0401 -0.0366 0.0000 -0.1712 0.0000 0.0000 0.0406 0.0351 0.0000 0.0283 -0.0252 0.0000 0.0000 0.2547 0.0027 0.0083 0.0000 0.0000 0.0059 -0.0009 0.0000 0.0000 -0.0182 0.0114 Symmetrie: mz KS: X:C(10) Y:N(12) AX1:C0.160741 AX2:N0.069455 Kappa=1.015029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylnaphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1c]1o 4.0133 0.0000 -0.0830 0.0132 0.0000 -0.1557 0.0000 0.0000 -0.0871 -0.0177 0.0000 -0.0515 0.0137 0.0000 0.0000 0.2644 0.0381 0.0127 0.0000 0.0000 -0.0111 -0.0070 0.0000 0.0000 0.0351 -0.0170 Symmetrie: mz KS: X:O(12) Y:C(10) AX2:C0.168061 AX1:O0.030832 Kappa=1.015721;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-phenylnaphthalene !Degree of planarity (1 is planar): 0.999721. 6-C#6c[#66c1h]#6c[#6c1c]@6c 4.0430 0.0000 0.0312 0.0158 0.0000 -0.1602 0.0000 0.0000 0.0233 -0.0131 0.0000 0.0248 0.0217 0.0000 0.0000 0.2315 0.0063 0.0102 0.0000 0.0000 0.0055 -0.0049 0.0000 0.0000 0.0029 -0.0010 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.162704 AX2:C0.107575 Kappa=1.018177;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1cl]1c 3.9875 0.0000 0.0357 -0.0011 0.0000 -0.1662 0.0000 0.0000 0.0309 0.0050 0.0000 0.0305 0.0120 0.0000 0.0000 0.2234 -0.0063 0.0192 0.0000 0.0000 0.0131 0.0034 0.0000 0.0000 -0.0043 -0.0012 Symmetrie: mz KS: X:C(9) Y:C(12) AX1:C0.169022 AX2:C0.115533 Kappa=1.017338;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1cl]1h 3.9231 0.0000 -0.0074 0.0363 0.0000 -0.1617 0.0000 0.0000 -0.0150 -0.0209 0.0000 -0.0031 0.0323 0.0000 0.0000 0.2251 -0.0050 0.0220 0.0000 0.0000 -0.0003 -0.0135 0.0000 0.0000 0.0021 -0.0053 Symmetrie: mz KS: X:C(5) Y:C(3) AX2:C0.169742 AX1:C0.128970 Kappa=1.018304;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloronaphthalen-2-amine !Degree of planarity (1 is planar): 0.997093. 6-C#6c[#66c1h]#6c[#6c1cl]1n 4.0218 0.0000 -0.0398 0.0301 0.0000 -0.1709 0.0000 0.0000 -0.0274 -0.0279 0.0000 -0.0332 0.0159 0.0000 0.0000 0.2592 0.0098 0.0124 0.0000 0.0000 0.0029 -0.0093 0.0000 0.0000 0.0177 -0.0029 Symmetrie: mz KS: X:N(17) Y:C(3) AX2:C0.157438 AX1:N0.082634 Kappa=1.013251;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1.3-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1.3-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1f]1c 4.0209 0.0000 0.0334 0.0039 0.0000 -0.1651 0.0000 0.0000 0.0327 -0.0002 0.0000 0.0321 0.0123 0.0000 0.0000 0.2215 -0.0193 0.0172 0.0000 0.0000 0.0129 0.0039 0.0000 0.0000 -0.0013 -0.0010 Symmetrie: mz KS: X:C(9) Y:C(12) AX1:C0.168971 AX2:C0.126117 Kappa=1.018990;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1f]1h 3.9571 0.0000 -0.0034 0.0390 0.0000 -0.1591 0.0000 0.0000 -0.0107 -0.0254 0.0000 -0.0027 0.0331 0.0000 0.0000 0.2246 -0.0032 0.0205 0.0000 0.0000 0.0001 -0.0121 0.0000 0.0000 0.0014 -0.0023 Symmetrie: mz KS: X:C(5) Y:C(3) AX2:C0.169066 AX1:C0.134780 Kappa=1.021507;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoronaphthalen-2-amine !Degree of planarity (1 is planar): 0.996804. 6-C#6c[#66c1h]#6c[#6c1f]1n 4.0691 0.0000 -0.0433 0.0244 0.0000 -0.1697 0.0000 0.0000 -0.0316 -0.0311 0.0000 -0.0363 0.0167 0.0000 0.0000 0.2603 0.0209 0.0104 0.0000 0.0000 0.0050 -0.0092 0.0000 0.0000 0.0160 -0.0008 Symmetrie: mz KS: X:N(17) Y:C(3) AX2:C0.160552 AX1:N0.079077 Kappa=1.014029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1h]1cl 4.1078 0.0000 -0.0866 0.0152 0.0000 -0.1283 0.0000 0.0000 -0.1099 -0.0159 0.0000 -0.0317 0.0143 0.0000 0.0000 0.2407 0.0026 0.0134 0.0000 0.0000 -0.0108 -0.0042 0.0000 0.0000 0.0092 0.0004 Symmetrie: mz KS: X:Cl(18) Y:C(6) AX2:C0.171276 AX1:Cl-0.013503 Kappa=1.006204;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1h]1f 3.9746 0.0000 -0.1249 0.0156 0.0000 -0.1291 0.0000 0.0000 -0.1361 -0.0161 0.0000 -0.0601 0.0145 0.0000 0.0000 0.2691 0.0047 0.0186 0.0000 0.0000 -0.0241 -0.0047 0.0000 0.0000 0.0238 0.0023 Symmetrie: mz KS: X:F(18) Y:C(6) AX2:C0.175783 AX1:F-0.013664 Kappa=1.017428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1h]1h 3.9835 0.0000 0.0316 0.0263 0.0000 -0.1734 0.0000 0.0000 0.0234 -0.0149 0.0000 0.0249 0.0176 0.0000 0.0000 0.2317 0.0015 0.0163 0.0000 0.0000 0.0106 -0.0123 0.0000 0.0000 -0.0001 0.0018 Symmetrie: mz KS: X:C(2) Y:C(11) AX1:C0.168421 AX2:C0.127263 Kappa=1.017953;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-aminoquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-aminoquinolin-2-one !Degree of planarity (1 is planar): 0.997261. 6-C#6c[#66c1h]#6c[#6c1h]1n 4.0415 0.0000 0.0297 0.0437 0.0000 -0.1908 0.0000 0.0000 0.0241 -0.0380 0.0000 0.0200 0.0236 0.0000 0.0000 0.2619 -0.0053 0.0073 0.0000 0.0000 0.0019 -0.0006 0.0000 0.0000 -0.0017 -0.0132 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.146772 AX2:C0.128297 Kappa=1.013471;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1h]1o 4.0327 0.0000 -0.0860 0.0158 0.0000 -0.1635 0.0000 0.0000 -0.0814 -0.0194 0.0000 -0.0516 0.0141 0.0000 0.0000 0.2796 -0.0209 0.0105 0.0000 0.0000 -0.0105 -0.0059 0.0000 0.0000 0.0226 0.0037 Symmetrie: mz KS: X:O(1) Y:C(5) AX2:C0.167104 AX1:O0.032194 Kappa=1.015302;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylnaphthalene !Degree of planarity (1 is planar): 0.999998. 6-C#6c[#66c1h]#6c[#6c1h]@6c 4.0455 0.0000 0.0000 0.0000 -0.0295 0.0690 0.0000 0.0000 -0.1514 0.0000 0.2211 0.0000 0.0000 0.1305 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0000 0.0014 0.0000 Symmetrie: mm2 KS: Z:C(9) Y:C(15) AX2:C0.118230 AX1:C0.058712 Kappa=1.017336;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999955. 6-C#6c[#66c1h]#6c[#6c1n]1c 4.0643 0.0000 0.0400 0.0135 0.0000 -0.1520 0.0000 0.0000 0.0321 -0.0045 0.0000 0.0303 0.0138 0.0000 0.0000 0.2289 -0.0099 0.0155 0.0000 0.0000 0.0116 0.0009 0.0000 0.0000 0.0048 0.0140 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.167911 AX2:C0.109006 Kappa=1.015029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloronaphthalen-2-amine !Degree of planarity (1 is planar): 0.999898. 6-C#6c[#66c1h]#6c[#6c1n]1cl 4.0968 0.0000 -0.0818 0.0272 0.0000 -0.0960 0.0000 0.0000 -0.1103 -0.0268 0.0000 -0.0319 0.0190 0.0000 0.0000 0.2326 0.0011 0.0165 0.0000 0.0000 -0.0086 -0.0072 0.0000 0.0000 0.0065 -0.0028 Symmetrie: mz KS: X:Cl(18) Y:C(6) AX2:C0.173216 AX1:Cl-0.018004 Kappa=1.008346;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoronaphthalen-2-amine !Degree of planarity (1 is planar): 0.999898. 6-C#6c[#66c1h]#6c[#6c1n]1f 3.9733 0.0000 -0.1228 0.0273 0.0000 -0.0984 0.0000 0.0000 -0.1365 -0.0330 0.0000 -0.0620 0.0199 0.0000 0.0000 0.2599 0.0138 0.0222 0.0000 0.0000 -0.0204 -0.0089 0.0000 0.0000 0.0244 -0.0025 Symmetrie: mz KS: X:F(18) Y:C(6) AX2:C0.181115 AX1:F-0.020287 Kappa=1.019013;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminonaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminonaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1n]1h 3.9879 0.0000 0.0060 0.0395 0.0000 -0.1667 0.0000 0.0000 -0.0002 -0.0334 0.0000 -0.0007 0.0315 0.0000 0.0000 0.2286 0.0104 0.0161 0.0000 0.0000 0.0061 -0.0175 0.0000 0.0000 0.0028 -0.0049 Symmetrie: mz KS: X:C(11) Y:C(9) AX2:C0.168862 AX1:C0.129188 Kappa=1.016988;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:01 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminonaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminonaphthalen-2-ol !Degree of planarity (1 is planar): 0.999912. 6-C#6c[#66c1h]#6c[#6c1n]1o 4.0101 0.0000 0.0711 0.0554 0.0000 -0.1363 0.0000 0.0000 0.0596 -0.0659 0.0000 0.0447 0.0350 0.0000 0.0000 0.2658 -0.0038 0.0141 0.0000 0.0000 0.0119 -0.0048 0.0000 0.0000 -0.0283 -0.0202 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.173051 AX2:C0.112799 Kappa=1.017150;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:01 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999668. 6-C#6c[#66c1h]#6c[#6c1n]@6c 4.0401 0.0000 0.0368 0.0070 0.0000 -0.1431 0.0000 0.0000 0.0293 -0.0043 0.0000 0.0280 0.0173 0.0000 0.0000 0.2259 0.0004 0.0132 0.0000 0.0000 0.0099 -0.0034 0.0000 0.0000 -0.0024 -0.0017 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.163573 AX2:C0.105337 Kappa=1.018476;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylnaphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1o]1c 4.0426 0.0000 0.0401 0.0072 0.0000 -0.1596 0.0000 0.0000 0.0287 0.0040 0.0000 0.0306 0.0128 0.0000 0.0000 0.2276 -0.0169 0.0150 0.0000 0.0000 0.0116 0.0047 0.0000 0.0000 0.0062 0.0114 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.167793 AX2:C0.116430 Kappa=1.016264;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1o]1h 3.9908 0.0000 0.0390 0.0225 0.0000 -0.1460 0.0000 0.0000 0.0360 -0.0108 0.0000 0.0278 0.0154 0.0000 0.0000 0.2221 -0.0028 0.0201 0.0000 0.0000 0.0110 -0.0097 0.0000 0.0000 -0.0053 0.0010 Symmetrie: mz KS: X:C(4) Y:C(5) AX1:C0.169718 Kappa=1.018371;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminonaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminonaphthalen-2-ol !Degree of planarity (1 is planar): 0.997116. 6-C#6c[#66c1h]#6c[#6c1o]1n 4.0362 0.0000 0.0511 0.0246 0.0000 -0.1656 0.0000 0.0000 0.0417 -0.0187 0.0000 0.0348 0.0198 0.0000 0.0000 0.2575 -0.0248 0.0102 0.0000 0.0000 0.0082 0.0081 0.0000 0.0000 -0.0123 -0.0087 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.162920 AX2:C0.112799 Kappa=1.016526;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-2.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-2.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1h]#6c[#6c1o]1o 3.9524 0.0000 0.0434 0.0637 0.0000 -0.1377 0.0000 0.0000 0.0293 -0.0673 0.0000 0.0266 0.0438 0.0000 0.0000 0.2525 -0.0057 0.0157 0.0000 0.0000 0.0033 -0.0046 0.0000 0.0000 -0.0169 -0.0237 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.173033 AX2:C0.118172 Kappa=1.022294;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylnaphthalen-2-ol !Degree of planarity (1 is planar): 0.999794. 6-C#6c[#66c1h]#6c[#6c1o]@6c 4.0472 0.0000 0.0343 0.0113 0.0000 -0.1435 0.0000 0.0000 0.0304 -0.0052 0.0000 0.0277 0.0176 0.0000 0.0000 0.2246 -0.0066 0.0141 0.0000 0.0000 0.0090 -0.0035 0.0000 0.0000 -0.0016 0.0015 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.162523 AX2:C0.111846 Kappa=1.018452;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-phenylnaphthalene !Degree of planarity (1 is planar): 0.998202. 6-C#6c[#66c1h]#6c[#6c@6c]1c 4.0483 0.0000 0.0000 0.0000 -0.0004 -0.1719 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.2274 0.0000 0.0163 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:C(3) Y:C(11) AX1:C0.164893 AX2:C0.107575 Kappa=1.015289;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylnaphthalene !Degree of planarity (1 is planar): 0.998859. 6-C#6c[#66c1h]#6c[#6c@6c]1h 3.9664 0.0000 -0.0009 0.0377 0.0000 -0.1677 0.0000 0.0000 -0.0063 -0.0314 0.0000 0.0006 0.0305 0.0000 0.0000 0.2230 0.0033 0.0197 0.0000 0.0000 0.0039 -0.0146 0.0000 0.0000 -0.0029 -0.0074 Symmetrie: mz KS: X:C(8) Y:C(16) AX2:C0.170852 AX1:C0.118230 Kappa=1.018980;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999180. 6-C#6c[#66c1h]#6c[#6c@6c]1n 4.0522 0.0000 0.0443 -0.0362 0.0000 -0.1763 0.0000 0.0000 0.0353 0.0267 0.0000 0.0283 -0.0246 0.0000 0.0000 0.2631 0.0031 0.0088 0.0000 0.0000 0.0049 -0.0029 0.0000 0.0000 -0.0080 0.0057 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.159418 AX2:N0.072075 Kappa=1.015084;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylnaphthalen-2-ol !Degree of planarity (1 is planar): 0.999223. 6-C#6c[#66c1h]#6c[#6c@6c]1o 4.0316 0.0000 -0.0811 0.0211 0.0000 -0.1606 0.0000 0.0000 -0.0752 -0.0216 0.0000 -0.0518 0.0136 0.0000 0.0000 0.2784 -0.0244 0.0127 0.0000 0.0000 -0.0098 -0.0064 0.0000 0.0000 0.0226 0.0053 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.166932 AX1:O0.035379 Kappa=1.015477;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalen-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalen-1-amine !Degree of planarity (1 is planar): 0.999998. 6-C#6c[#66c1n]#6c[#6c1h]1c 4.0643 0.0000 0.0133 0.0252 0.0000 -0.1369 0.0000 0.0000 0.0073 -0.0210 0.0000 0.0196 0.0212 0.0000 0.0000 0.2264 -0.0066 0.0160 0.0000 0.0000 0.0004 -0.0072 0.0000 0.0000 0.0064 -0.0004 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.150401 AX2:C0.129152 Kappa=1.016124;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene-1-amine !Degree of planarity (1 is planar): 0.999797. 6-C#6c[#66c1n]#6c[#6c1h]1cl 4.1207 0.0000 -0.0864 -0.0021 0.0000 -0.0827 0.0000 0.0000 -0.1116 0.0008 0.0000 -0.0335 0.0081 0.0000 0.0000 0.2374 0.0077 0.0178 0.0000 0.0000 -0.0091 -0.0028 0.0000 0.0000 0.0025 -0.0017 Symmetrie: mz KS: X:Cl(1) Y:C(11) AX2:C0.155352 AX1:Cl-0.019317 Kappa=1.007191;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene-1-amine !Degree of planarity (1 is planar): 0.999779. 6-C#6c[#66c1n]#6c[#6c1h]1f 4.0042 0.0000 -0.1282 -0.0004 0.0000 -0.0903 0.0000 0.0000 -0.1317 0.0039 0.0000 -0.0651 0.0078 0.0000 0.0000 0.2687 -0.0009 0.0239 0.0000 0.0000 -0.0227 -0.0026 0.0000 0.0000 0.0150 0.0006 Symmetrie: mz KS: X:F(1) Y:C(11) AX2:C0.162691 AX1:F-0.023941 Kappa=1.017475;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-amine !Degree of planarity (1 is planar): 0.999953. 6-C#6c[#66c1n]#6c[#6c1h]1h 3.9988 0.0000 0.0179 0.0295 0.0000 -0.1349 0.0000 0.0000 0.0095 -0.0242 0.0000 0.0192 0.0207 0.0000 0.0000 0.2248 0.0072 0.0205 0.0000 0.0000 0.0073 -0.0110 0.0000 0.0000 0.0040 -0.0080 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.158465 AX2:C0.133691 Kappa=1.018239;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalene-1.3-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalene-1.3-diamine !Degree of planarity (1 is planar): 0.999225. 6-C#6c[#66c1n]#6c[#6c1n]1cl 4.1111 0.0000 0.0000 0.0000 -0.0806 -0.0925 0.0000 0.0000 -0.0815 0.0000 0.2123 0.0000 0.0000 0.1161 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0000 0.0117 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:C(12) AX2:C0.152477 AX1:Cl-0.040001 Kappa=1.005529;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalene-1.3-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalene-1,3-diamine !Degree of planarity (1 is planar): 0.999250. 6-C#6c[#66c1n]#6c[#6c1n]1f 3.9800 0.0000 0.0000 0.0000 -0.1226 -0.0925 0.0000 0.0000 -0.1133 0.0000 0.2691 0.0000 0.0000 0.1119 0.0000 0.0000 0.0000 0.0361 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0083 0.0000 Symmetrie: mm2 KS: Z:F(1) Y:C(12) AX2:C0.167732 AX1:F-0.030440 Kappa=1.020431;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylnaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylnaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1c]1c 4.0786 0.0000 0.0195 0.0246 0.0000 -0.1283 0.0000 0.0000 0.0116 -0.0209 0.0000 0.0217 0.0216 0.0000 0.0000 0.2244 0.0012 0.0185 0.0000 0.0000 -0.0002 -0.0077 0.0000 0.0000 0.0077 0.0025 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.158298 AX2:C0.112927 Kappa=1.015572;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1cl]1h 3.9496 0.0000 0.0299 0.0173 0.0000 -0.1230 0.0000 0.0000 0.0155 -0.0081 0.0000 0.0240 0.0144 0.0000 0.0000 0.2203 0.0017 0.0269 0.0000 0.0000 0.0083 -0.0045 0.0000 0.0000 0.0028 -0.0008 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.165996 AX2:C0.131069 Kappa=1.018936;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-chloronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-chloronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1cl]1n 4.0083 0.0000 -0.0533 0.0211 0.0000 -0.0987 0.0000 0.0000 -0.0378 -0.0102 0.0000 -0.0444 0.0129 0.0000 0.0000 0.2437 -0.0374 0.0268 0.0000 0.0000 -0.0122 -0.0101 0.0000 0.0000 0.0009 0.0183 Symmetrie: mz KS: X:N(13) Y:C(2) AX2:C0.155579 AX1:N0.032183 Kappa=1.017400;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1f]1h 3.9821 0.0000 0.0280 0.0230 0.0000 -0.1203 0.0000 0.0000 0.0158 -0.0131 0.0000 0.0243 0.0143 0.0000 0.0000 0.2175 -0.0071 0.0247 0.0000 0.0000 0.0071 -0.0040 0.0000 0.0000 0.0039 0.0004 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.165567 AX2:C0.136047 Kappa=1.020696;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-fluoronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-fluoronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1f]1n 4.0500 0.0000 -0.0557 0.0168 0.0000 -0.0980 0.0000 0.0000 -0.0414 -0.0098 0.0000 -0.0468 0.0126 0.0000 0.0000 0.2463 -0.0308 0.0255 0.0000 0.0000 -0.0115 -0.0099 0.0000 0.0000 -0.0009 0.0227 Symmetrie: mz KS: X:N(13) Y:C(2) AX2:C0.157089 AX1:N0.031781 Kappa=1.018104;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1c 4.0645 0.0000 0.0197 0.0313 0.0000 -0.1371 0.0000 0.0000 0.0085 -0.0190 0.0000 0.0210 0.0196 0.0000 0.0000 0.2243 -0.0042 0.0171 0.0000 0.0000 -0.0007 -0.0055 0.0000 0.0000 0.0081 0.0161 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.158807 AX2:C0.125555 Kappa=1.016385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1cl 4.1186 0.0000 0.0441 0.0750 0.0000 -0.0839 0.0000 0.0000 0.0557 -0.0975 0.0000 0.0251 0.0247 0.0000 0.0000 0.2363 0.0135 0.0189 0.0000 0.0000 0.0071 -0.0057 0.0000 0.0000 0.0011 0.0003 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.161996 AX2:C0.132588 Kappa=1.007816;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoronaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoronaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1f 3.9994 0.0000 0.0628 0.1133 0.0000 -0.0895 0.0000 0.0000 0.0693 -0.1130 0.0000 0.0384 0.0531 0.0000 0.0000 0.2652 0.0275 0.0245 0.0000 0.0000 0.0145 -0.0159 0.0000 0.0000 -0.0009 -0.0120 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.167902 AX2:C0.141675 Kappa=1.018209;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1h 4.0104 0.0000 0.0241 0.0286 0.0000 -0.1346 0.0000 0.0000 0.0111 -0.0238 0.0000 0.0204 0.0194 0.0000 0.0000 0.2236 0.0019 0.0209 0.0000 0.0000 0.0077 -0.0110 0.0000 0.0000 0.0060 -0.0057 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.165662 AX2:C0.129559 Kappa=1.017738;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminonaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminonaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1n 4.0596 0.0000 -0.0627 0.0094 0.0000 -0.1093 0.0000 0.0000 -0.0554 0.0088 0.0000 -0.0468 0.0083 0.0000 0.0000 0.2418 -0.0416 0.0230 0.0000 0.0000 -0.0145 -0.0059 0.0000 0.0000 0.0021 0.0179 Symmetrie: mz KS: X:N(12) Y:C(2) AX2:C0.157558 AX1:N0.023911 Kappa=1.015985;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1.2-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1.2-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1h]1o 4.0319 0.0000 0.0446 0.0719 0.0000 -0.1222 0.0000 0.0000 0.0510 -0.0729 0.0000 0.0321 0.0466 0.0000 0.0000 0.2666 0.0133 0.0182 0.0000 0.0000 0.0086 -0.0086 0.0000 0.0000 0.0112 -0.0379 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.161138 AX2:C0.134845 Kappa=1.017189;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylnaphthalene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylnaphthalene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1o]1c 4.0444 0.0000 0.0000 0.0000 0.0285 0.0513 0.0000 0.0000 -0.1017 0.0000 -0.2065 0.0000 0.0000 -0.1148 0.0000 0.0000 0.0000 -0.0076 0.0000 0.0000 -0.0246 0.0000 0.0000 0.0000 0.0122 0.0000 Symmetrie: mm2 KS: Z:DUM5 Y:C(12) AX2:C0.120760 Kappa=1.017768;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1o]#6c[#6c1o]1h 4.0171 0.0000 0.0283 0.0291 0.0000 -0.1077 0.0000 0.0000 0.0216 -0.0209 0.0000 0.0229 0.0156 0.0000 0.0000 0.2198 -0.0006 0.0250 0.0000 0.0000 0.0067 -0.0077 0.0000 0.0000 0.0016 0.0033 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.165708 AX2:C0.126703 Kappa=1.017696;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1.2.3-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1.2.3-triol !Degree of planarity (1 is planar): 0.991957. 6-C#6c[#66c1o]#6c[#6c1o]1o 4.0641 0.0000 0.0000 0.0000 -0.0950 -0.0367 0.0000 0.0000 -0.1047 0.0000 0.2660 0.0000 0.0000 0.1104 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0000 0.0062 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(3) AX2:C0.165822 AX1:O0.001684 Kappa=1.015296;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-thiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#66c1s]#6c[#6c1h]1h 3.9538 0.0000 0.0136 0.0271 0.0000 -0.1523 0.0000 0.0000 0.0084 -0.0177 0.0000 0.0203 0.0201 0.0000 0.0000 0.2260 0.0007 0.0232 0.0000 0.0000 0.0073 -0.0120 0.0000 0.0000 -0.0034 -0.0062 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.162781 AX2:C0.131326 Kappa=1.016614;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-1-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-1-phenylnaphthalene !Degree of planarity (1 is planar): 0.999992. 6-C#6c[#66c@6c]#6c[#6c1h]1c 4.0629 0.0000 0.0265 0.0232 0.0000 -0.1722 0.0000 0.0000 0.0188 -0.0134 0.0000 0.0255 0.0165 0.0000 0.0000 0.2355 -0.0096 0.0128 0.0000 0.0000 0.0019 -0.0046 0.0000 0.0000 0.0034 0.0113 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.157701 AX2:C0.124622 Kappa=1.015327;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalene !Degree of planarity (1 is planar): 0.998745. 6-C#6c[#66c@6c]#6c[#6c1h]1h 3.9851 0.0000 0.0000 0.0000 -0.0373 0.0636 0.0000 0.0000 -0.1507 0.0000 0.2158 0.0000 0.0000 0.1248 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 0.0034 0.0000 Symmetrie: mm2 KS: Z:H(26) Y:C(7) AX2:C0.160512 AX1:H0.033841 Kappa=1.016963;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.998320. 6-C#6c[#66c@6c]#6c[#6c1h]1n 4.0490 0.0000 0.0375 -0.0403 0.0000 -0.1766 0.0000 0.0000 0.0316 0.0304 0.0000 0.0295 -0.0236 0.0000 0.0000 0.2623 0.0110 0.0092 0.0000 0.0000 0.0049 -0.0033 0.0000 0.0000 -0.0124 0.0057 Symmetrie: mz KS: X:C(11) Y:N(1) AX1:C0.150363 AX2:N0.073395 Kappa=1.015523;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalen-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalen-2-ol !Degree of planarity (1 is planar): 0.999678. 6-C#6c[#66c@6c]#6c[#6c1h]1o 4.0218 0.0000 -0.0839 0.0099 0.0000 -0.1571 0.0000 0.0000 -0.0793 -0.0186 0.0000 -0.0517 0.0138 0.0000 0.0000 0.2779 -0.0141 0.0130 0.0000 0.0000 -0.0088 -0.0057 0.0000 0.0000 0.0269 0.0017 Symmetrie: mz KS: X:O(1) Y:C(11) AX2:C0.157677 AX1:O0.031699 Kappa=1.016463;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzene-1.2.3-tricarbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzene-1.2.3-tricarbonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1.5c]1.5c[3n] 3.9336 0.0000 0.0000 0.0000 0.0308 0.0539 0.0000 0.0000 -0.1344 0.0000 -0.2242 0.0000 0.0000 -0.1332 0.0000 0.0000 0.0000 0.0179 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0000 0.0027 0.0000 Symmetrie: mm2 KS: Z:DUM8 Y:C(3) AX2:C0.131711 Kappa=1.032605;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisophthalonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisophthalonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1.5c]1c 4.0018 0.0000 0.0079 0.0109 0.0000 -0.1871 0.0000 0.0000 -0.0002 0.0024 0.0000 0.0122 0.0189 0.0000 0.0000 0.2264 -0.0212 0.0150 0.0000 0.0000 0.0061 -0.0004 0.0000 0.0000 0.0087 0.0107 Symmetrie: mz KS: X:C(3) Y:C(9) AX1:C0.135149 AX2:C0.132763 Kappa=1.018089;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylbenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylbenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1c]1h 3.9588 0.0000 0.0219 0.0188 0.0000 -0.1683 0.0000 0.0000 0.0220 -0.0144 0.0000 0.0194 0.0198 0.0000 0.0000 0.2279 0.0094 0.0199 0.0000 0.0000 0.0082 -0.0110 0.0000 0.0000 -0.0081 -0.0018 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.149013 AX2:C0.139139 Kappa=1.019605;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diethynylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diethynylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1h]1.5c[3c] 4.0169 0.0000 0.0276 0.0265 0.0000 -0.1574 0.0000 0.0000 0.0156 -0.0125 0.0000 0.0129 0.0176 0.0000 0.0000 0.2396 0.0029 0.0087 0.0000 0.0000 0.0034 -0.0022 0.0000 0.0000 0.0019 0.0030 Symmetrie: mz KS: X:C(10) Y:C(4) AX1:C0.138579 AX2:C0.123939 Kappa=1.020621;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phthalonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phthalonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1h]1.5c[3n] 3.9612 0.0000 0.0452 0.0490 0.0000 -0.1424 0.0000 0.0000 0.0303 -0.0320 0.0000 0.0100 0.0117 0.0000 0.0000 0.2304 0.0079 0.0063 0.0000 0.0000 0.0043 -0.0016 0.0000 0.0000 0.0059 0.0081 Symmetrie: mz KS: X:C(10) Y:C(4) AX1:C0.142542 AX2:C0.129810 Kappa=1.018727;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethynyl-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethynyl-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1h]1c 4.0463 0.0000 0.0200 0.0150 0.0000 -0.1768 0.0000 0.0000 0.0193 -0.0085 0.0000 0.0162 0.0207 0.0000 0.0000 0.2300 -0.0040 0.0113 0.0000 0.0000 0.0091 -0.0050 0.0000 0.0000 -0.0039 0.0027 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.146701 AX2:C0.128421 Kappa=1.015987;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-chlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-chlorobenzenamine !Degree of planarity (1 is planar): 0.999980. 6-C#6c[#6c1.5c]#6c[#6c1h]1cl 4.0916 0.0000 0.0529 0.0633 0.0000 -0.1324 0.0000 0.0000 0.0648 -0.0820 0.0000 0.0193 0.0244 0.0000 0.0000 0.2478 0.0153 0.0154 0.0000 0.0000 0.0088 -0.0105 0.0000 0.0000 -0.0026 -0.0030 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.155509 AX2:C0.135232 Kappa=1.006932;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-fluorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-fluorobenzenamine !Degree of planarity (1 is planar): 0.999974. 6-C#6c[#6c1.5c]#6c[#6c1h]1f 3.9734 0.0000 0.0720 0.0997 0.0000 -0.1376 0.0000 0.0000 0.0754 -0.0974 0.0000 0.0342 0.0509 0.0000 0.0000 0.2786 0.0235 0.0218 0.0000 0.0000 0.0164 -0.0217 0.0000 0.0000 -0.0103 -0.0132 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.160858 AX2:C0.141517 Kappa=1.017697;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethynylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethynylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1h]1h 3.9775 0.0000 0.0212 0.0229 0.0000 -0.1730 0.0000 0.0000 0.0209 -0.0109 0.0000 0.0166 0.0223 0.0000 0.0000 0.2287 0.0051 0.0163 0.0000 0.0000 0.0092 -0.0146 0.0000 0.0000 -0.0058 -0.0038 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.151892 AX2:C0.137384 Kappa=1.018848;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1h]1o 4.0186 0.0000 -0.0725 0.0064 0.0000 -0.1698 0.0000 0.0000 -0.0757 -0.0165 0.0000 -0.0474 0.0034 0.0000 0.0000 0.2721 -0.0198 0.0120 0.0000 0.0000 -0.0119 -0.0015 0.0000 0.0000 0.0341 -0.0024 Symmetrie: mz KS: X:O(5) Y:C(6) AX2:C0.148425 AX1:O0.044567 Kappa=1.015533;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminobenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminobenzonitrile !Degree of planarity (1 is planar): 0.999974. 6-C#6c[#6c1.5c]#6c[#6c1n]1h 4.0402 0.0000 0.0303 0.0281 0.0000 -0.1455 0.0000 0.0000 0.0170 -0.0127 0.0000 0.0126 0.0193 0.0000 0.0000 0.2398 -0.0003 0.0196 0.0000 0.0000 0.0067 -0.0124 0.0000 0.0000 0.0134 0.0058 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.143406 AX2:C0.142073 Kappa=1.013810;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxybenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxybenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1.5c]#6c[#6c1o]1h 3.9947 0.0000 0.0143 0.0324 0.0000 -0.1439 0.0000 0.0000 0.0129 -0.0110 0.0000 0.0127 0.0209 0.0000 0.0000 0.2253 0.0165 0.0221 0.0000 0.0000 0.0063 -0.0108 0.0000 0.0000 -0.0025 0.0109 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.149498 AX2:C0.140327 Kappa=1.017568;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.6-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.6-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1b]#6c[#6c1h]1cl 4.0783 0.0000 -0.0748 0.0115 0.0000 -0.1502 0.0000 0.0000 -0.1081 0.0027 0.0000 -0.0286 0.0029 0.0000 0.0000 0.2391 -0.0247 0.0146 0.0000 0.0000 -0.0141 -0.0025 0.0000 0.0000 0.0125 0.0093 Symmetrie: mz KS: X:Cl(6) Y:C(5) AX2:C0.152744 AX1:Cl-0.012909 Kappa=1.004793;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.6-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.6-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1b]#6c[#6c1h]1f 3.9386 0.0000 -0.1179 0.0102 0.0000 -0.1540 0.0000 0.0000 -0.1283 -0.0005 0.0000 -0.0555 0.0044 0.0000 0.0000 0.2675 -0.0089 0.0197 0.0000 0.0000 -0.0267 -0.0037 0.0000 0.0000 0.0258 0.0078 Symmetrie: mz KS: X:F(6) Y:C(5) AX2:C0.157391 AX1:F-0.004630 Kappa=1.017417;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylborane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1b]#6c[#6c1h]1h 3.9637 0.0000 0.0170 0.0270 0.0000 -0.1950 0.0000 0.0000 0.0188 -0.0205 0.0000 0.0147 0.0223 0.0000 0.0000 0.2304 0.0097 0.0157 0.0000 0.0000 0.0129 -0.0141 0.0000 0.0000 0.0005 -0.0074 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.152074 AX2:C0.130872 Kappa=1.017615;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-1.3-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-1.3-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1.5c[3c] 4.0262 0.0000 0.0221 0.0390 0.0000 -0.1375 0.0000 0.0000 0.0133 -0.0222 0.0000 0.0105 0.0184 0.0000 0.0000 0.2338 0.0053 0.0062 0.0000 0.0000 0.0005 -0.0008 0.0000 0.0000 0.0039 0.0072 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.128332 AX2:C0.128316 Kappa=1.020548;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylbenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylbenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1.5c[3n] 4.0474 0.0000 0.0000 0.0000 0.0506 0.0255 0.0000 0.0000 -0.1223 0.0000 -0.2166 0.0000 0.0000 -0.1318 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0000 0.0016 0.0000 Symmetrie: mm2 KS: Z:DUM4 Y:C(4) AX2:C0.131090 Kappa=1.020349;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2,3-trimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1c 4.0597 0.0000 0.0000 0.0000 0.0273 0.0542 0.0000 0.0000 -0.1419 0.0000 -0.2163 0.0000 0.0000 -0.1209 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0000 0.0047 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(2) AX2:C0.132250 Kappa=1.014808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1.3-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1.3-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1cl 4.1003 0.0000 0.0000 0.0000 -0.0841 -0.0558 0.0000 0.0000 -0.1451 0.0000 0.2282 0.0000 0.0000 0.1251 0.0000 0.0000 0.0000 0.0190 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0000 0.0057 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:C(3) AX2:C0.141025 AX1:Cl-0.022371 Kappa=1.006805;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1.3-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1.3-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1f 3.9834 0.0000 0.0000 0.0000 -0.1242 -0.0704 0.0000 0.0000 -0.1594 0.0000 0.2752 0.0000 0.0000 0.1203 0.0000 0.0000 0.0000 0.0395 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:F(1) Y:C(3) AX2:C0.150011 AX1:F-0.021093 Kappa=1.018039;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/m-xylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: m-xylene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1h 3.9610 0.0000 0.0330 0.0184 0.0000 -0.1542 0.0000 0.0000 -0.0174 -0.0279 0.0000 0.0212 0.0124 0.0000 0.0000 -0.0114 -0.2231 0.0196 0.0000 0.0000 -0.0071 -0.0123 0.0000 0.0000 -0.0019 0.0060 Symmetrie: mz KS: Y:C(2) X:C(5) AX1:C0.144411 AX2:C0.144406 Kappa=1.018927;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylphenylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylphenylamine !Degree of planarity (1 is planar): 0.996233. 6-C#6c[#6c1c]#6c[#6c1c]1n 4.0519 0.0000 0.0000 0.0000 -0.0544 0.0356 0.0000 0.0000 0.1583 0.0000 0.2491 0.0000 0.0000 -0.1337 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 0.0086 0.0000 Symmetrie: mm2 KS: Z:N(1) X:C(8) AX2:C0.132144 AX1:N0.067794 Kappa=1.015301;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1o 4.0148 0.0000 0.0000 0.0000 -0.0800 -0.0121 0.0000 0.0000 -0.1639 0.0000 0.2658 0.0000 0.0000 0.1267 0.0000 0.0000 0.0000 0.0442 0.0000 0.0000 0.0145 0.0000 0.0000 0.0000 0.0074 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(2) AX2:C0.140146 AX1:O0.028025 Kappa=1.016270;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)disilylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)disilylphosphine !Degree of planarity (1 is planar): 0.999999. 6-C#6c[#6c1c]#6c[#6c1c]1p[1si1si] 4.2063 0.0000 0.0000 0.0000 -0.0017 0.0454 0.0000 0.0000 -0.1289 0.0000 0.2109 0.0000 0.0000 0.1228 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 0.0016 0.0000 Symmetrie: mm2 KS: Z:P(5) Y:C(16) AX2:C0.123606 AX1:P-0.068847 Kappa=1.000133;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)(methyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)(methyl)sulfane !Degree of planarity (1 is planar): 0.997732. 6-C#6c[#6c1c]#6c[#6c1c]1s[1c] 4.1189 0.0000 0.0000 0.0000 -0.0381 0.0068 0.0000 0.0000 -0.1299 0.0000 0.2082 0.0000 0.0000 0.1255 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0000 0.0038 0.0000 Symmetrie: mm2 KS: Z:S(9) Y:C(2) AX2:C0.131829 AX1:S-0.008495 Kappa=1.007877;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-2-thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,3-dimethyl-2-thiolbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1s[1h] 4.0521 0.0000 0.0000 0.0000 -0.0447 0.0009 0.0000 0.0000 -0.1395 0.0000 0.1928 0.0000 0.0000 0.1128 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0000 0.0057 0.0000 Symmetrie: mm2 KS: Z:S(4) Y:C(2) AX2:C0.132430 AX1:S0.002889 Kappa=1.012758;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-2-(methylsulfonyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-2-(methylsulfonyl)benzene !Degree of planarity (1 is planar): 0.999693. 6-C#6c[#6c1c]#6c[#6c1c]1s[2o2o1c] 3.9917 0.0000 0.0000 0.0000 -0.0470 -0.0230 0.0000 0.0000 -0.1160 0.0000 0.1742 0.0000 0.0000 0.1115 0.0000 0.0000 0.0000 0.0251 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0011 0.0000 Symmetrie: mm2 KS: Z:S(9) Y:C(2) AX2:C0.126021 AX1:S-0.024817 Kappa=1.017664;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylbenzenesulfonamide !Degree of planarity (1 is planar): 0.998220. 6-C#6c[#6c1c]#6c[#6c1c]1s[2o2o1n] 4.0045 0.0000 0.0000 0.0000 -0.0671 -0.0303 0.0000 0.0000 -0.1160 0.0000 0.1846 0.0000 0.0000 0.1206 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0009 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(9) AX2:C0.125006 AX1:S-0.015593 Kappa=1.015924;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)(phenyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)(phenyl)sulfane !Degree of planarity (1 is planar): 0.993569. 6-C#6c[#6c1c]#6c[#6c1c]1s[@6c] 4.1171 0.0000 0.0000 0.0000 -0.0436 -0.0023 0.0000 0.0000 -0.1255 0.0000 0.2049 0.0000 0.0000 0.1272 0.0000 0.0000 0.0000 0.0079 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 0.0040 0.0000 Symmetrie: mm2 KS: Z:S(9) Y:C(2) AX2:C0.131674 AX1:S-0.003344 Kappa=1.008700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)silane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]1si[1h1h1h] 3.9411 0.0000 0.0000 0.0000 -0.0217 0.0572 0.0000 0.0000 -0.1271 0.0000 0.1655 0.0000 0.0000 0.1238 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0000 0.0047 0.0000 Symmetrie: mm2 KS: Z:Si(1) Y:C(11) AX2:C0.126711 AX1:Si-0.066537 Kappa=1.016401;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.6-dimethylphenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.6-dimethylphenyl)-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]@5n 4.0138 0.0000 0.0000 0.0000 -0.0724 -0.0126 0.0000 0.0000 -0.1316 0.0000 0.2462 0.0000 0.0000 0.1193 0.0000 0.0000 0.0000 0.0361 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 0.0040 0.0000 Symmetrie: mm2 KS: Z:N(9) Y:C(6) AX2:C0.138384 AX1:N0.032677 Kappa=1.019044;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethyl-bisphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethyl-bisphenyl !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1c]@6c 4.0475 0.0000 0.0138 0.0239 0.0000 -0.1471 0.0000 0.0000 0.0139 -0.0229 0.0000 0.0186 0.0314 0.0000 0.0000 0.2272 0.0013 0.0134 0.0000 0.0000 0.0053 -0.0089 0.0000 0.0000 -0.0017 -0.0065 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.133663 AX2:C0.133656 Kappa=1.017827;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethynyl-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethynyl-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1.5c[3c] 4.0291 0.0000 0.0252 0.0395 0.0000 -0.1499 0.0000 0.0000 0.0153 -0.0205 0.0000 0.0108 0.0183 0.0000 0.0000 0.2374 0.0019 0.0058 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0054 0.0105 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.137739 AX2:C0.128421 Kappa=1.020121;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1.5c[3n] 4.0536 0.0000 0.0279 0.0450 0.0000 -0.1369 0.0000 0.0000 0.0232 -0.0323 0.0000 0.0109 0.0190 0.0000 0.0000 0.2382 0.0074 0.0071 0.0000 0.0000 0.0009 -0.0038 0.0000 0.0000 0.0028 0.0067 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.140057 AX2:C0.131268 Kappa=1.019798;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1c 4.0587 0.0000 0.0178 0.0231 0.0000 -0.1669 0.0000 0.0000 0.0156 -0.0213 0.0000 0.0165 0.0239 0.0000 0.0000 0.2310 -0.0068 0.0121 0.0000 0.0000 0.0076 -0.0048 0.0000 0.0000 0.0016 0.0000 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.145331 AX2:C0.132520 Kappa=1.014932;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1cl 4.1041 0.0000 0.0441 0.0744 0.0000 -0.1171 0.0000 0.0000 0.0654 -0.0953 0.0000 0.0157 0.0288 0.0000 0.0000 0.2419 0.0186 0.0154 0.0000 0.0000 0.0059 -0.0094 0.0000 0.0000 -0.0001 -0.0051 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.150813 AX2:C0.141393 Kappa=1.006040;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1f 3.9804 0.0000 0.0593 0.1088 0.0000 -0.1187 0.0000 0.0000 0.0796 -0.1151 0.0000 0.0289 0.0528 0.0000 0.0000 0.2624 0.0282 0.0198 0.0000 0.0000 0.0133 -0.0198 0.0000 0.0000 -0.0155 -0.0215 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.157226 AX2:C0.148286 Kappa=1.016483;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/toluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: toluene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1h 3.9840 0.0000 0.0192 0.0340 0.0000 -0.1645 0.0000 0.0000 0.0111 -0.0246 0.0000 0.0129 0.0243 0.0000 0.0000 0.2299 0.0061 0.0181 0.0000 0.0000 0.0089 -0.0132 0.0000 0.0000 0.0019 -0.0008 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.150186 AX1:C0.141909 Kappa=1.018201;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/o-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: o-methylaniline !Degree of planarity (1 is planar): 0.996236. 6-C#6c[#6c1c]#6c[#6c1h]1n 4.0556 0.0000 0.0288 0.0448 0.0000 -0.1716 0.0000 0.0000 0.0274 -0.0441 0.0000 0.0193 0.0304 0.0000 0.0000 0.2570 -0.0047 0.0088 0.0000 0.0000 0.0009 -0.0009 0.0000 0.0000 -0.0076 -0.0149 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.140752 AX2:C0.131620 Kappa=1.013909;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-2-hydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-2-hydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1o 4.0167 0.0000 0.0348 0.0762 0.0000 -0.1523 0.0000 0.0000 0.0519 -0.0729 0.0000 0.0226 0.0456 0.0000 0.0000 0.2701 0.0118 0.0120 0.0000 0.0000 0.0057 -0.0091 0.0000 0.0000 -0.0102 -0.0317 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.148151 AX1:C0.138820 Kappa=1.015853;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/o-tolylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: o-tolylphosphine !Degree of planarity (1 is planar): 0.987008. 6-C#6c[#6c1c]#6c[#6c1h]1p[1h1h] 4.1158 0.0000 0.0000 0.0000 -0.0205 0.0431 0.0000 0.0000 -0.1429 0.0000 0.1864 0.0000 0.0000 0.1241 0.0000 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0000 0.0026 0.0000 Symmetrie: mm2 KS: Z:P(8) Y:C(2) AX2:C0.131993 AX1:P-0.047887 Kappa=1.008055;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzenesulfonamide !Degree of planarity (1 is planar): 0.998076. 6-C#6c[#6c1c]#6c[#6c1h]1s[2o2o1n] 4.0023 0.0000 0.0434 0.0545 0.0000 -0.1077 0.0000 0.0000 0.0476 -0.0649 0.0000 0.0084 0.0083 0.0000 0.0000 0.2064 0.0135 0.0094 0.0000 0.0000 0.0048 -0.0141 0.0000 0.0000 0.0092 -0.0103 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.147269 AX2:C0.133220 Kappa=1.017416;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenyl(o-tolyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenyl(o-tolyl)sulfane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1s[@6c] 4.1113 0.0000 0.0256 0.0400 0.0000 -0.1427 0.0000 0.0000 0.0398 -0.0596 0.0000 0.0121 0.0156 0.0000 0.0000 0.2204 0.0025 0.0070 0.0000 0.0000 0.0033 -0.0011 0.0000 0.0000 -0.0021 0.0008 Symmetrie: mz KS: X:C(11) Y:C(2) AX1:C0.145632 AX2:C0.131123 Kappa=1.008250;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylphenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylphenylsilane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1c]#6c[#6c1h]1si[1h1h1h] 3.9591 0.0000 0.0126 0.0176 0.0000 -0.1589 0.0000 0.0000 0.0101 -0.0120 0.0000 0.0009 -0.0027 0.0000 0.0000 0.2000 -0.0047 0.0083 0.0000 0.0000 -0.0012 0.0006 0.0000 0.0000 0.0082 0.0143 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.139634 AX2:C0.129017 Kappa=1.015482;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(2.3-dimethylphenyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(2.3-dimethylphenyl)furan !Degree of planarity (1 is planar): 0.999810. 6-C#6c[#6c1c]#6c[#6c1h]@5c 4.0373 0.0000 0.0210 0.0303 0.0000 -0.1558 0.0000 0.0000 0.0170 -0.0253 0.0000 0.0083 0.0215 0.0000 0.0000 0.2336 0.0093 0.0138 0.0000 0.0000 0.0065 -0.0079 0.0000 0.0000 0.0007 -0.0049 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.136167 AX2:C0.127390 Kappa=1.017485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-o-tolyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999658. 6-C#6c[#6c1c]#6c[#6c1h]@5n 4.0150 0.0000 0.0382 0.0633 0.0000 -0.1308 0.0000 0.0000 0.0404 -0.0612 0.0000 0.0216 0.0404 0.0000 0.0000 0.2490 0.0153 0.0142 0.0000 0.0000 0.0091 -0.0150 0.0000 0.0000 -0.0102 -0.0159 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145558 AX2:C0.137100 Kappa=1.018381;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-bisphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-bisphenyl !Degree of planarity (1 is planar): 0.999857. 6-C#6c[#6c1c]#6c[#6c1h]@6c 4.0440 0.0000 0.0176 0.0214 0.0000 -0.1589 0.0000 0.0000 0.0128 -0.0195 0.0000 0.0139 0.0268 0.0000 0.0000 0.2298 0.0031 0.0110 0.0000 0.0000 0.0045 -0.0085 0.0000 0.0000 0.0027 -0.0059 Symmetrie: mz KS: X:C(12) Y:C(4) AX1:C0.140423 Kappa=1.017133;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.3-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.3-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1b]1cl 4.0337 0.0000 -0.0669 -0.0142 0.0000 -0.1362 0.0000 0.0000 -0.0870 0.0114 0.0000 -0.0296 -0.0008 0.0000 0.0000 0.2390 -0.0065 0.0213 0.0000 0.0000 -0.0074 0.0008 0.0000 0.0000 0.0072 0.0028 Symmetrie: mz KS: X:Cl(8) Y:C(7) AX2:C0.144286 AX1:Cl-0.000861 Kappa=1.008958;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2.3-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2.3-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1c]1c 3.9943 0.0000 -0.0015 0.0253 0.0000 -0.1545 0.0000 0.0000 -0.0005 -0.0102 0.0000 0.0120 0.0235 0.0000 0.0000 0.2214 -0.0231 0.0197 0.0000 0.0000 0.0013 -0.0039 0.0000 0.0000 0.0000 0.0041 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.142334 AX2:C0.129024 Kappa=1.015847;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dichloro-3-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dichloro-3-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1c]1cl 4.0573 0.0000 0.0210 0.0672 0.0000 -0.1075 0.0000 0.0000 0.0394 -0.0826 0.0000 0.0135 0.0294 0.0000 0.0000 0.2340 -0.0037 0.0205 0.0000 0.0000 -0.0007 -0.0093 0.0000 0.0000 -0.0040 -0.0098 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.143025 AX2:C0.137686 Kappa=1.009073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-3-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-3-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1c]1h 3.9215 0.0000 0.0049 0.0341 0.0000 -0.1513 0.0000 0.0000 0.0011 -0.0178 0.0000 0.0087 0.0245 0.0000 0.0000 0.2225 -0.0010 0.0240 0.0000 0.0000 0.0014 -0.0109 0.0000 0.0000 0.0001 -0.0018 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.152950 AX2:C0.142417 Kappa=1.017893;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-6-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-6-methylaniline !Degree of planarity (1 is planar): 0.996965. 6-C#6c[#6c1cl]#6c[#6c1c]1n 3.9920 0.0000 0.0102 0.0442 0.0000 -0.1616 0.0000 0.0000 0.0087 -0.0321 0.0000 0.0138 0.0290 0.0000 0.0000 0.2517 -0.0206 0.0156 0.0000 0.0000 -0.0060 0.0017 0.0000 0.0000 -0.0090 -0.0151 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.137646 AX2:C0.128062 Kappa=1.015460;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-6-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-6-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1c]1o 3.9568 0.0000 -0.0708 -0.0129 0.0000 -0.1449 0.0000 0.0000 -0.0679 0.0133 0.0000 -0.0485 -0.0044 0.0000 0.0000 0.2651 0.0245 0.0192 0.0000 0.0000 -0.0053 0.0052 0.0000 0.0000 0.0338 -0.0019 Symmetrie: mz KS: X:O(8) Y:C(3) AX2:C0.143851 AX1:O0.042762 Kappa=1.017324;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.6-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.6-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1b 4.0326 0.0000 0.0000 0.0000 0.0443 0.1247 0.0000 0.0000 -0.1039 0.0000 0.1695 0.0000 0.0000 0.1366 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0330 0.0000 0.0000 0.0000 0.0110 0.0000 Symmetrie: mm2 KS: Z:B(4) Y:C(3) AX2:C0.123545 AX1:B-0.014731 Kappa=1.011472;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1c 3.9542 0.0000 0.0069 0.0115 0.0000 -0.1551 0.0000 0.0000 -0.0008 0.0054 0.0000 0.0128 0.0192 0.0000 0.0000 0.2201 -0.0303 0.0240 0.0000 0.0000 0.0041 0.0037 0.0000 0.0000 0.0057 0.0100 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.138891 AX2:C0.137462 Kappa=1.018014;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-trichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1cl 4.0070 0.0000 0.0000 0.0000 -0.0562 -0.0068 0.0000 0.0000 -0.1250 0.0000 0.2233 0.0000 0.0000 0.1238 0.0000 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0000 0.0141 0.0000 Symmetrie: mm2 KS: Z:Cl(9) Y:C(2) AX2:C0.139469 AX1:Cl0.009247 Kappa=1.012855;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloro-2-fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloro-2-fluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1f 3.8418 0.0000 0.0000 0.0000 -0.1053 -0.0357 0.0000 0.0000 -0.1395 0.0000 0.2654 0.0000 0.0000 0.1163 0.0000 0.0000 0.0000 0.0437 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0000 0.0142 0.0000 Symmetrie: mm2 KS: Z:F(9) Y:C(6) AX2:C0.147853 AX1:F0.005463 Kappa=1.024214;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1h 3.8336 0.0000 0.0000 0.0000 0.0261 0.0693 0.0000 0.0000 -0.1246 0.0000 -0.1989 0.0000 0.0000 -0.1181 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0000 0.0146 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(2) AX2:C0.150519 Kappa=1.022125;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-2.6-dichlorophenyl-diazene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-2.6-dichlorophenyl-diazene !Degree of planarity (1 is planar): 0.982631. 6-C#6c[#6c1cl]#6c[#6c1cl]1n 3.8944 0.0000 0.0000 0.0000 -0.0209 0.0425 0.0000 0.0000 -0.1177 0.0000 0.2254 0.0000 0.0000 0.1055 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0085 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(4) AX2:C0.138553 AX1:N0.038014 Kappa=1.027082;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dichlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dichlorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]1o 3.8928 0.0000 0.0000 0.0000 -0.0602 0.0289 0.0000 0.0000 -0.1440 0.0000 0.2584 0.0000 0.0000 0.1296 0.0000 0.0000 0.0000 0.0377 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0178 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(2) AX2:C0.140058 AX1:O0.052865 Kappa=1.021649;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.6-dichlorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.6-dichlorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1cl]@5n 3.9024 0.0000 0.0265 0.0433 0.0000 -0.1147 0.0000 0.0000 0.0151 -0.0318 0.0000 0.0242 0.0399 0.0000 0.0000 0.2453 -0.0148 0.0225 0.0000 0.0000 0.0028 -0.0069 0.0000 0.0000 -0.0142 -0.0173 Symmetrie: mz KS: X:C(9) Y:C(2) AX2:C0.138486 AX1:C0.138479 Kappa=1.023532;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-3-fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-3-fluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1f]1h 3.8995 0.0000 0.0166 0.0213 0.0000 -0.1444 0.0000 0.0000 0.0030 -0.0054 0.0000 0.0124 0.0202 0.0000 0.0000 0.2155 -0.0095 0.0267 0.0000 0.0000 0.0030 -0.0045 0.0000 0.0000 -0.0010 0.0022 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.155035 AX2:C0.150342 Kappa=1.020315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.3-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.3-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1b 4.0790 0.0000 0.0377 -0.0190 0.0000 -0.1752 0.0000 0.0000 0.0387 0.0166 0.0000 0.0090 -0.0039 0.0000 0.0000 0.2082 0.0301 0.0176 0.0000 0.0000 -0.0026 0.0048 0.0000 0.0000 -0.0271 -0.0102 Symmetrie: mz KS: X:B(4) Y:C(3) AX2:C0.125517 AX1:B-0.011939 Kappa=1.007384;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1c 3.9996 0.0000 0.0253 0.0088 0.0000 -0.1664 0.0000 0.0000 0.0128 -0.0021 0.0000 0.0169 0.0192 0.0000 0.0000 0.2257 -0.0129 0.0190 0.0000 0.0000 0.0108 0.0004 0.0000 0.0000 0.0023 0.0034 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.142662 AX2:C0.141393 Kappa=1.014737;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dichlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dichlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1cl 4.0590 0.0000 0.0521 0.0536 0.0000 -0.1207 0.0000 0.0000 0.0545 -0.0706 0.0000 0.0185 0.0262 0.0000 0.0000 0.2408 0.0082 0.0200 0.0000 0.0000 0.0081 -0.0041 0.0000 0.0000 0.0005 -0.0043 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.147799 AX2:C0.143569 Kappa=1.008585;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-fluorotoluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-fluorotoluene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1f 3.9241 0.0000 0.0753 0.0931 0.0000 -0.1234 0.0000 0.0000 0.0704 -0.0929 0.0000 0.0332 0.0518 0.0000 0.0000 0.2722 0.0146 0.0280 0.0000 0.0000 0.0148 -0.0161 0.0000 0.0000 -0.0066 -0.0171 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.156621 AX2:C0.148775 Kappa=1.018072;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1h 3.9213 0.0000 0.0010 0.0319 0.0000 -0.1622 0.0000 0.0000 -0.0042 -0.0155 0.0000 0.0084 0.0245 0.0000 0.0000 0.2229 -0.0076 0.0242 0.0000 0.0000 0.0013 -0.0129 0.0000 0.0000 -0.0003 -0.0010 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.150509 AX2:C0.148637 Kappa=1.017714;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-chlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-chlorophenol !Degree of planarity (1 is planar): 0.997078. 6-C#6c[#6c1cl]#6c[#6c1h]1n 3.9843 0.0000 -0.0443 -0.0202 0.0000 -0.1725 0.0000 0.0000 -0.0306 0.0130 0.0000 -0.0296 -0.0057 0.0000 0.0000 0.2519 -0.0004 0.0136 0.0000 0.0000 -0.0004 0.0063 0.0000 0.0000 0.0164 0.0040 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.138524 AX1:N0.082088 Kappa=1.014460;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1o 3.9536 0.0000 0.0544 0.0543 0.0000 -0.1521 0.0000 0.0000 0.0327 -0.0584 0.0000 0.0296 0.0380 0.0000 0.0000 0.2667 -0.0056 0.0185 0.0000 0.0000 0.0086 -0.0038 0.0000 0.0000 -0.0303 -0.0152 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.145109 AX2:C0.141343 Kappa=1.016060;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorobenzenethiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1h]1s[1h] 4.0828 0.0000 0.0063 0.0413 0.0000 -0.1474 0.0000 0.0000 0.0110 -0.0463 0.0000 0.0082 0.0169 0.0000 0.0000 0.2269 -0.0237 0.0147 0.0000 0.0000 -0.0054 0.0011 0.0000 0.0000 0.0018 0.0082 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.140045 AX2:C0.138846 Kappa=1.008857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorobenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorobenzenesulfonamide !Degree of planarity (1 is planar): 0.997259. 6-C#6c[#6c1cl]#6c[#6c1h]1s[2o2o1n] 4.0053 0.0000 0.0435 0.0314 0.0000 -0.1188 0.0000 0.0000 0.0417 -0.0468 0.0000 0.0147 0.0086 0.0000 0.0000 0.2105 0.0088 0.0182 0.0000 0.0000 0.0049 -0.0078 0.0000 0.0000 0.0009 -0.0109 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.146754 AX2:C0.142093 Kappa=1.016048;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-chlorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-chlorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.999694. 6-C#6c[#6c1cl]#6c[#6c1h]@5n 3.9967 0.0000 0.0472 0.0477 0.0000 -0.1345 0.0000 0.0000 0.0303 -0.0426 0.0000 0.0238 0.0369 0.0000 0.0000 0.2508 0.0049 0.0192 0.0000 0.0000 0.0101 -0.0104 0.0000 0.0000 -0.0074 -0.0177 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.143064 AX2:C0.139470 Kappa=1.014373;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylbenzenamine !Degree of planarity (1 is planar): 0.999925. 6-C#6c[#6c1cl]#6c[#6c1n]1c 4.0104 0.0000 0.0077 0.0188 0.0000 -0.1301 0.0000 0.0000 0.0071 -0.0029 0.0000 0.0159 0.0210 0.0000 0.0000 0.2198 -0.0261 0.0228 0.0000 0.0000 0.0026 -0.0011 0.0000 0.0000 0.0025 0.0134 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.144104 AX2:C0.128227 Kappa=1.015459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dichloro-N.N-dimethylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dichloro-N.N-dimethylbenzenamine !Degree of planarity (1 is planar): 0.995966. 6-C#6c[#6c1cl]#6c[#6c1n]1cl 4.0637 0.0000 0.0259 0.0617 0.0000 -0.0976 0.0000 0.0000 0.0406 -0.0745 0.0000 0.0171 0.0266 0.0000 0.0000 0.2337 -0.0029 0.0221 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0009 -0.0076 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.144165 AX2:C0.125654 Kappa=1.009891;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorobenzenamine !Degree of planarity (1 is planar): 0.999966. 6-C#6c[#6c1cl]#6c[#6c1n]1h 3.9198 0.0000 0.0119 0.0255 0.0000 -0.1247 0.0000 0.0000 0.0073 -0.0104 0.0000 0.0130 0.0215 0.0000 0.0000 0.2165 -0.0059 0.0262 0.0000 0.0000 0.0023 -0.0085 0.0000 0.0000 -0.0038 0.0010 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.153785 AX2:C0.139491 Kappa=1.018844;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1o]1c 3.9927 0.0000 0.0086 0.0143 0.0000 -0.1426 0.0000 0.0000 0.0034 0.0047 0.0000 0.0163 0.0195 0.0000 0.0000 0.2188 -0.0333 0.0231 0.0000 0.0000 0.0032 0.0039 0.0000 0.0000 0.0049 0.0111 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.144371 AX2:C0.135401 Kappa=1.016342;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1cl]#6c[#6c1o]1h 3.8897 0.0000 0.0089 0.0223 0.0000 -0.1357 0.0000 0.0000 0.0068 -0.0075 0.0000 0.0140 0.0210 0.0000 0.0000 0.2170 -0.0044 0.0252 0.0000 0.0000 0.0019 -0.0050 0.0000 0.0000 -0.0088 0.0045 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.153610 AX2:C0.146199 Kappa=1.021546;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.3-dichlorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.3-dichlorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.998559. 6-C#6c[#6c1cl]#6c[#6c@5n]1cl 4.0666 0.0000 0.0264 0.0632 0.0000 -0.1114 0.0000 0.0000 0.0359 -0.0694 0.0000 0.0145 0.0286 0.0000 0.0000 0.2428 -0.0049 0.0223 0.0000 0.0000 -0.0001 -0.0043 0.0000 0.0000 0.0024 0.0017 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.140479 AX2:C0.135358 Kappa=1.009599;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.3-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.3-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1b]1f 3.9204 0.0000 -0.1146 -0.0127 0.0000 -0.1346 0.0000 0.0000 -0.1117 0.0206 0.0000 -0.0597 -0.0024 0.0000 0.0000 0.2641 -0.0151 0.0264 0.0000 0.0000 -0.0189 0.0002 0.0000 0.0000 0.0197 0.0017 Symmetrie: mz KS: X:F(8) Y:C(7) AX2:C0.151613 AX1:F0.000624 Kappa=1.020948;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2.3-dimethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2.3-dimethylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1c]1c 4.0327 0.0000 0.0052 0.0253 0.0000 -0.1502 0.0000 0.0000 -0.0010 -0.0169 0.0000 0.0122 0.0256 0.0000 0.0000 0.2201 -0.0202 0.0168 0.0000 0.0000 0.0012 -0.0017 0.0000 0.0000 0.0005 0.0028 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.149867 AX2:C0.131961 Kappa=1.017960;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-fluorotoluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-fluorotoluene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1c]1cl 4.0946 0.0000 0.0281 0.0680 0.0000 -0.1030 0.0000 0.0000 0.0389 -0.0864 0.0000 0.0136 0.0314 0.0000 0.0000 0.2341 -0.0002 0.0191 0.0000 0.0000 -0.0003 -0.0068 0.0000 0.0000 -0.0016 -0.0072 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.148775 AX2:C0.139894 Kappa=1.008226;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-difluoro-3-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-difluoro-3-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1c]1f 3.9574 0.0000 0.0475 0.1071 0.0000 -0.1031 0.0000 0.0000 0.0548 -0.1094 0.0000 0.0288 0.0588 0.0000 0.0000 0.2641 0.0064 0.0255 0.0000 0.0000 0.0076 -0.0181 0.0000 0.0000 -0.0076 -0.0255 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.152116 AX2:C0.149310 Kappa=1.020089;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-3-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-3-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1c]1h 3.9516 0.0000 0.0088 0.0319 0.0000 -0.1458 0.0000 0.0000 0.0017 -0.0210 0.0000 0.0106 0.0256 0.0000 0.0000 0.2164 -0.0039 0.0216 0.0000 0.0000 0.0019 -0.0100 0.0000 0.0000 -0.0021 -0.0065 Symmetrie: mz KS: X:C(5) Y:C(7) AX1:C0.157636 AX2:C0.142145 Kappa=1.021407;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-6-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-6-methylaniline !Degree of planarity (1 is planar): 0.996367. 6-C#6c[#6c1f]#6c[#6c1c]1n 4.0394 0.0000 0.0151 0.0441 0.0000 -0.1578 0.0000 0.0000 0.0076 -0.0396 0.0000 0.0146 0.0331 0.0000 0.0000 0.2521 -0.0162 0.0123 0.0000 0.0000 -0.0056 0.0036 0.0000 0.0000 -0.0085 -0.0170 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.144434 AX2:C0.133008 Kappa=1.016589;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-6-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-6-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1c]1o 3.9982 0.0000 -0.0757 -0.0066 0.0000 -0.1395 0.0000 0.0000 -0.0749 0.0196 0.0000 -0.0525 -0.0048 0.0000 0.0000 0.2658 0.0126 0.0163 0.0000 0.0000 -0.0044 0.0039 0.0000 0.0000 0.0337 -0.0008 Symmetrie: mz KS: X:O(8) Y:C(3) AX2:C0.149564 AX1:O0.037691 Kappa=1.018588;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.6-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.6-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]1b 4.1008 0.0000 0.0000 0.0000 0.0368 0.1149 0.0000 0.0000 -0.1048 0.0000 0.1698 0.0000 0.0000 0.1374 0.0000 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0285 0.0000 0.0000 0.0000 0.0108 0.0000 Symmetrie: mm2 KS: Z:B(4) Y:C(3) AX2:C0.133673 AX1:B-0.007400 Kappa=1.012385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-difluoro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-difluoro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]1c 4.0293 0.0000 0.0109 0.0174 0.0000 -0.1459 0.0000 0.0000 0.0011 0.0006 0.0000 0.0153 0.0222 0.0000 0.0000 0.2137 -0.0324 0.0216 0.0000 0.0000 0.0028 0.0050 0.0000 0.0000 0.0065 0.0101 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.148337 AX2:C0.146956 Kappa=1.017350;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trifluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2,3-trifluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]1f 3.9489 0.0000 0.0000 0.0000 0.1139 -0.0445 0.0000 0.0000 -0.1335 0.0000 -0.2741 0.0000 0.0000 -0.1166 0.0000 0.0000 0.0000 0.0331 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0000 0.0117 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(5) AX2:C0.150190 Kappa=1.020399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]1h 3.9288 0.0000 0.0000 0.0000 0.0283 0.0618 0.0000 0.0000 -0.1184 0.0000 -0.1987 0.0000 0.0000 -0.1133 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0000 0.0126 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(2) AX2:C0.154605 Kappa=1.022521;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-2.6-difluorophenyl-diazene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-2.6-difluorophenyl-diazene !Degree of planarity (1 is planar): 0.989201. 6-C#6c[#6c1f]#6c[#6c1f]1n 3.9770 0.0000 0.0000 0.0000 -0.0166 0.0443 0.0000 0.0000 -0.1056 0.0000 0.2238 0.0000 0.0000 0.1113 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0092 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(4) AX2:C0.135900 AX1:N0.048574 Kappa=1.025880;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-difluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-difluorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]1o 3.9771 0.0000 0.0000 0.0000 -0.0700 0.0155 0.0000 0.0000 -0.1404 0.0000 0.2655 0.0000 0.0000 0.1272 0.0000 0.0000 0.0000 0.0301 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0158 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(2) AX2:C0.147415 AX1:O0.046661 Kappa=1.020538;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.6-difluorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.6-difluorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1f]@5n 3.9844 0.0000 0.0299 0.0478 0.0000 -0.1164 0.0000 0.0000 0.0157 -0.0355 0.0000 0.0240 0.0398 0.0000 0.0000 0.2448 -0.0270 0.0214 0.0000 0.0000 0.0021 -0.0054 0.0000 0.0000 -0.0079 -0.0052 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.141381 AX2:C0.141371 Kappa=1.022942;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-boro-2.3-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-boro-2.3-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1b 4.1135 0.0000 0.0306 -0.0128 0.0000 -0.1739 0.0000 0.0000 0.0374 0.0135 0.0000 0.0090 -0.0038 0.0000 0.0000 0.2094 0.0102 0.0151 0.0000 0.0000 -0.0018 0.0048 0.0000 0.0000 -0.0265 -0.0058 Symmetrie: mz KS: X:B(4) Y:C(3) AX2:C0.139417 AX1:B-0.008235 Kappa=1.009621;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2-methylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2-methylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1c 4.0379 0.0000 0.0045 0.0321 0.0000 -0.1617 0.0000 0.0000 -0.0058 -0.0159 0.0000 0.0084 0.0253 0.0000 0.0000 0.2239 -0.0190 0.0162 0.0000 0.0000 -0.0074 -0.0060 0.0000 0.0000 0.0069 0.0112 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.148286 AX2:C0.144311 Kappa=1.016483;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloro-2-fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloro-2-fluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1cl 4.1067 0.0000 0.0502 0.0586 0.0000 -0.1204 0.0000 0.0000 0.0576 -0.0696 0.0000 0.0210 0.0263 0.0000 0.0000 0.2444 -0.0039 0.0187 0.0000 0.0000 0.0072 -0.0054 0.0000 0.0000 0.0016 -0.0015 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.150397 AX2:C0.147845 Kappa=1.006297;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-difluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-difluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1f 3.9554 0.0000 0.0723 0.0969 0.0000 -0.1154 0.0000 0.0000 0.0704 -0.0921 0.0000 0.0359 0.0526 0.0000 0.0000 0.2673 0.0067 0.0246 0.0000 0.0000 0.0127 -0.0147 0.0000 0.0000 -0.0110 -0.0133 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.156311 AX2:C0.150356 Kappa=1.019203;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1h 3.9654 0.0000 0.0094 0.0348 0.0000 -0.1568 0.0000 0.0000 -0.0015 -0.0186 0.0000 0.0079 0.0255 0.0000 0.0000 0.2220 -0.0068 0.0211 0.0000 0.0000 0.0022 -0.0107 0.0000 0.0000 0.0035 0.0023 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.155380 AX2:C0.148034 Kappa=1.018878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-fluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-fluorophenol !Degree of planarity (1 is planar): 0.996600. 6-C#6c[#6c1f]#6c[#6c1h]1n 4.0344 0.0000 -0.0485 -0.0117 0.0000 -0.1693 0.0000 0.0000 -0.0343 0.0160 0.0000 -0.0335 -0.0051 0.0000 0.0000 0.2524 -0.0138 0.0107 0.0000 0.0000 0.0011 0.0047 0.0000 0.0000 0.0163 0.0051 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.148558 AX1:N0.076952 Kappa=1.015058;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1o 3.9996 0.0000 0.0528 0.0583 0.0000 -0.1483 0.0000 0.0000 0.0374 -0.0588 0.0000 0.0326 0.0404 0.0000 0.0000 0.2665 -0.0142 0.0154 0.0000 0.0000 0.0060 -0.0034 0.0000 0.0000 -0.0324 -0.0097 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.147080 AX2:C0.144128 Kappa=1.017034;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorobenzenethiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1h]1s[1h] 4.1166 0.0000 0.0139 0.0415 0.0000 -0.1426 0.0000 0.0000 0.0112 -0.0520 0.0000 0.0077 0.0196 0.0000 0.0000 0.2257 -0.0156 0.0138 0.0000 0.0000 -0.0056 0.0013 0.0000 0.0000 0.0010 0.0056 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.147643 AX2:C0.141921 Kappa=1.007974;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorobenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorobenzenesulfonamide !Degree of planarity (1 is planar): 0.997276. 6-C#6c[#6c1f]#6c[#6c1h]1s[2o2o1n] 4.0199 0.0000 0.0413 0.0375 0.0000 -0.1145 0.0000 0.0000 0.0450 -0.0491 0.0000 0.0157 0.0087 0.0000 0.0000 0.2082 0.0011 0.0164 0.0000 0.0000 0.0025 -0.0068 0.0000 0.0000 -0.0017 -0.0108 Symmetrie: mz KS: X:C(8) Y:C(2) AX2:C0.148506 AX1:C0.148044 Kappa=1.017357;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-fluorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-fluorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.999778. 6-C#6c[#6c1f]#6c[#6c1h]@5n 4.0116 0.0000 0.0455 0.0493 0.0000 -0.1349 0.0000 0.0000 0.0334 -0.0416 0.0000 0.0254 0.0358 0.0000 0.0000 0.2495 -0.0044 0.0182 0.0000 0.0000 0.0090 -0.0075 0.0000 0.0000 -0.0107 -0.0109 Symmetrie: mz KS: X:C(6) Y:C(2) AX2:C0.143443 AX1:C0.142416 Kappa=1.018616;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-difluorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-difluorobenzenamine !Degree of planarity (1 is planar): 0.999910. 6-C#6c[#6c1f]#6c[#6c1n]1f 4.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.155765 AX2:C0.143436 Kappa=1.000000;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorobenzenamine !Degree of planarity (1 is planar): 0.999955. 6-C#6c[#6c1f]#6c[#6c1n]1h 3.9582 0.0000 0.0177 0.0250 0.0000 -0.1193 0.0000 0.0000 0.0102 -0.0128 0.0000 0.0129 0.0228 0.0000 0.0000 0.2129 -0.0044 0.0239 0.0000 0.0000 0.0027 -0.0079 0.0000 0.0000 -0.0038 0.0005 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.157921 AX2:C0.139672 Kappa=1.020604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1o]1c 4.0315 0.0000 0.0150 0.0139 0.0000 -0.1381 0.0000 0.0000 0.0019 0.0017 0.0000 0.0165 0.0219 0.0000 0.0000 0.2157 -0.0287 0.0212 0.0000 0.0000 0.0030 0.0048 0.0000 0.0000 0.0055 0.0101 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.151082 AX2:C0.138129 Kappa=1.017239;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1f]#6c[#6c1o]1h 3.9301 0.0000 0.0151 0.0243 0.0000 -0.1288 0.0000 0.0000 0.0087 -0.0105 0.0000 0.0146 0.0211 0.0000 0.0000 0.2148 -0.0043 0.0247 0.0000 0.0000 0.0014 -0.0027 0.0000 0.0000 -0.0064 0.0075 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.157699 AX2:C0.146349 Kappa=1.021857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:02 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.3-difluorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.3-difluorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.999441. 6-C#6c[#6c1f]#6c[#6c@5n]1f 3.9525 0.0000 0.0538 0.1031 0.0000 -0.0984 0.0000 0.0000 0.0522 -0.0925 0.0000 0.0304 0.0582 0.0000 0.0000 0.2667 0.0111 0.0286 0.0000 0.0000 0.0072 -0.0130 0.0000 0.0000 -0.0046 -0.0103 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.151105 AX2:C0.143638 Kappa=1.020889;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:02 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-4H-pyran-4-ylidene-malononitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-4H-pyran-4-ylidene-malononitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1.5c[1.5c1.5c] 3.9879 0.0000 0.0000 0.0000 0.0102 0.1208 0.0000 0.0000 -0.1582 0.0000 0.1872 0.0000 0.0000 0.1644 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0000 0.0126 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:C(11) AX1:C0.156954 AX2:C0.100075 Kappa=1.019271;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethynylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethynylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1.5c[3c] 4.0032 0.0000 0.0250 0.0426 0.0000 -0.1600 0.0000 0.0000 0.0119 -0.0214 0.0000 0.0107 0.0181 0.0000 0.0000 0.2381 -0.0062 0.0048 0.0000 0.0000 0.0015 -0.0027 0.0000 0.0000 0.0073 0.0117 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.137396 AX2:C0.137384 Kappa=1.022655;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1.5c[3n] 4.0491 0.0000 0.0000 0.0000 0.0474 0.0354 0.0000 0.0000 -0.1432 0.0000 -0.2271 0.0000 0.0000 -0.1329 0.0000 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0005 0.0000 Symmetrie: mm2 KS: Z:DUM5 Y:C(1) AX2:C0.139930 Kappa=1.018751;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-benzylidenecyclohexa-2.5-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-benzylidenecyclohexa-2,5-dienone !Degree of planarity (1 is planar): 0.998873. 6-C#6c[#6c1h]#6c[#6c1h]1.5c[@6c1h] 4.0438 0.0000 -0.0084 -0.0241 0.0000 -0.1705 0.0000 0.0000 -0.0193 0.0250 0.0000 -0.0183 -0.0313 0.0000 0.0000 0.2310 -0.0089 0.0080 0.0000 0.0000 -0.0064 0.0065 0.0000 0.0000 0.0109 0.0087 Symmetrie: mz KS: X:C(13) Y:C(9) AX2:C0.087345 AX1:C0.085676 Kappa=1.016143;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylborane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1b 4.1037 0.0000 0.0000 0.0000 0.0237 0.1201 0.0000 0.0000 -0.1433 0.0000 0.1851 0.0000 0.0000 0.1447 0.0000 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0001 0.0000 Symmetrie: mm2 KS: Z:B(1) Y:C(7) AX2:C0.130888 AX1:B-0.003490 Kappa=1.010762;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/toluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: toluene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1c 4.0553 0.0000 0.0153 0.0288 0.0000 -0.1768 0.0000 0.0000 0.0102 -0.0228 0.0000 0.0129 0.0248 0.0000 0.0000 0.2306 -0.0085 0.0110 0.0000 0.0000 0.0011 -0.0102 0.0000 0.0000 0.0008 0.0036 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.145129 AX1:C0.141909 Kappa=1.014566;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1cl 4.1025 0.0000 0.0000 0.0000 -0.0872 -0.0375 0.0000 0.0000 -0.1635 0.0000 0.2348 0.0000 0.0000 0.1308 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0000 0.0021 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:C(3) AX2:C0.150509 AX1:Cl-0.014350 Kappa=1.005708;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorobenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1f 3.9709 0.0000 0.0000 0.0000 -0.1242 -0.0582 0.0000 0.0000 -0.1752 0.0000 0.2702 0.0000 0.0000 0.1226 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0070 0.0000 0.0000 0.0000 -0.0002 0.0000 Symmetrie: mm2 KS: Z:F(6) Y:C(1) AX2:C0.155380 AX1:F-0.013760 Kappa=1.016611;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1h 3.9854 0.0000 0.0000 0.0000 0.0380 0.0652 0.0000 0.0000 0.1561 0.0000 -0.2179 0.0000 0.0000 0.1244 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0178 0.0000 0.0000 0.0000 0.0001 0.0000 Symmetrie: mm2 KS: Z:DUM4 X:C(2) AX2:C0.147850 Kappa=1.017274;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aniline !Degree of planarity (1 is planar): 0.996471. 6-C#6c[#6c1h]#6c[#6c1h]1n 4.0611 0.0000 0.0000 0.0000 -0.0578 0.0419 0.0000 0.0000 -0.1762 0.0000 0.2267 0.0000 0.0000 0.1248 0.0000 0.0000 0.0000 0.0212 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 0.0002 0.0000 Symmetrie: mm2 KS: Z:N(6) Y:C(1) AX2:C0.139581 AX1:N0.070019 Kappa=1.013740;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1o 4.0021 0.0000 0.0000 0.0000 -0.0816 0.0050 0.0000 0.0000 -0.1763 0.0000 0.2647 0.0000 0.0000 0.1301 0.0000 0.0000 0.0000 0.0371 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 0.0041 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:C(2) AX2:C0.146350 AX1:O0.032589 Kappa=1.015580;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphenylthiophospane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphenylthiophospane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1p[1.5s1c1c] 4.0369 0.0000 0.0190 0.0326 0.0000 -0.1484 0.0000 0.0000 0.0281 -0.0330 0.0000 0.0066 0.0036 0.0000 0.0000 0.2076 -0.0006 0.0109 0.0000 0.0000 -0.0026 -0.0083 0.0000 0.0000 0.0043 0.0068 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.146069 AX2:C0.141115 Kappa=1.012092;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/gess3/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: gess3 !Degree of planarity (1 is planar): 0.999676. 6-C#6c[#6c1h]#6c[#6c1h]1p[1.5s@6c1c] 4.0257 0.0000 0.0000 0.0000 -0.0386 0.0331 0.0000 0.0000 -0.1451 0.0000 0.1835 0.0000 0.0000 0.1261 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0122 0.0000 0.0000 0.0000 0.0001 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:C(8) AX2:C0.146239 AX1:P-0.042424 Kappa=1.012881;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphinesulfide !Degree of planarity (1 is planar): 0.999994. 6-C#6c[#6c1h]#6c[#6c1h]1p[1.5s@6c@6c] 4.0207 0.0000 0.0000 0.0000 -0.0418 0.0308 0.0000 0.0000 -0.1436 0.0000 0.1828 0.0000 0.0000 0.1254 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0000 -0.0022 0.0000 Symmetrie: mm2 KS: Z:P(4) Y:C(2) AX2:C0.142868 AX1:P-0.040304 Kappa=1.013216;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethyl(phenyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethyl(phenyl)phosphine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1p[1c1c] 4.1205 0.0000 0.0000 0.0000 -0.0104 0.0620 0.0000 0.0000 -0.1467 0.0000 0.1847 0.0000 0.0000 0.1278 0.0000 0.0000 0.0000 -0.0076 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0000 -0.0009 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:C(5) AX2:C0.140999 AX1:P-0.056090 Kappa=1.008534;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphenylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphenylphosphane !Degree of planarity (1 is planar): 0.999738. 6-C#6c[#6c1h]#6c[#6c1h]1p[1c1h] 4.1277 0.0000 0.0000 0.0000 -0.0134 0.0598 0.0000 0.0000 -0.1510 0.0000 0.1876 0.0000 0.0000 0.1271 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0000 0.0022 0.0000 Symmetrie: mm2 KS: Z:P(12) Y:C(5) AX2:C0.141141 AX1:P-0.047477 Kappa=1.007301;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphine !Degree of planarity (1 is planar): 0.998726. 6-C#6c[#6c1h]#6c[#6c1h]1p[1h1h] 4.1187 0.0000 0.0000 0.0000 -0.0208 0.0501 0.0000 0.0000 -0.1494 0.0000 0.1895 0.0000 0.0000 0.1290 0.0000 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0000 0.0020 0.0000 Symmetrie: mm2 KS: Z:P(1) Y:C(3) AX2:C0.141608 AX1:P-0.050108 Kappa=1.007329;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenyl(silyl)(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.1-trimethyl-2-phenyldisilaphosphane !Degree of planarity (1 is planar): 0.999885. 6-C#6c[#6c1h]#6c[#6c1h]1p[1si1si] 4.0848 0.0000 0.0000 0.0000 -0.0292 0.0451 0.0000 0.0000 0.1485 0.0000 0.1810 0.0000 0.0000 -0.1258 0.0000 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0194 0.0000 0.0000 0.0000 0.0007 0.0000 Symmetrie: mm2 KS: Z:P(5) X:C(11) AX2:C0.139459 AX1:P-0.059582 Kappa=1.008551;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 0.999921. 6-C#6c[#6c1h]#6c[#6c1h]1p[2o1o1c] 4.0421 0.0000 0.0000 0.0000 0.0084 0.0890 0.0000 0.0000 -0.1175 0.0000 0.1726 0.0000 0.0000 0.1366 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0040 0.0000 0.0000 0.0000 0.0085 0.0000 Symmetrie: mm2 KS: Z:C(6) Y:C(10) AX1:C0.143375 AX2:C0.141615 Kappa=1.012478;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphonic_acid !Degree of planarity (1 is planar): 0.999843. 6-C#6c[#6c1h]#6c[#6c1h]1p[2o1o1o] 3.9841 0.0000 0.0000 0.0000 -0.0457 0.0315 0.0000 0.0000 -0.1410 0.0000 0.1862 0.0000 0.0000 0.1267 0.0000 0.0000 0.0000 0.0075 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0000 0.0029 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:C(10) AX2:C0.141796 AX1:P-0.001260 Kappa=1.016232;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphineoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphineoxide !Degree of planarity (1 is planar): 0.999726. 6-C#6c[#6c1h]#6c[#6c1h]1p[2o@6c@6c] 4.1453 0.0000 0.0000 0.0000 -0.0015 0.0605 0.0000 0.0000 -0.1433 0.0000 0.1945 0.0000 0.0000 0.1239 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 -0.0008 0.0000 Symmetrie: mm2 KS: Z:P(4) Y:C(2) AX2:C0.142058 AX1:P-0.030525 Kappa=1.011739;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylphosphinemethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylphosphinemethane !Degree of planarity (1 is planar): 0.999293. 6-C#6c[#6c1h]#6c[#6c1h]1p[@6c1c] 4.1024 0.0000 0.0000 0.0000 -0.0018 0.0766 0.0000 0.0000 -0.1380 0.0000 0.1757 0.0000 0.0000 0.1300 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0042 0.0000 Symmetrie: mm2 KS: Z:P(1) Y:C(7) AX2:C0.141169 AX1:P-0.055034 Kappa=1.009874;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl(phenyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1s[1c] 4.1070 0.0000 0.0000 0.0000 -0.0417 0.0278 0.0000 0.0000 -0.1578 0.0000 0.2002 0.0000 0.0000 0.1233 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0000 -0.0011 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(8) AX2:C0.138972 AX1:S0.014134 Kappa=1.007457;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiolbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1s[1h] 4.1151 0.0000 0.0271 0.0434 0.0000 -0.1559 0.0000 0.0000 0.0297 -0.0605 0.0000 0.0111 0.0177 0.0000 0.0000 0.2273 -0.0028 0.0098 0.0000 0.0000 0.0026 -0.0036 0.0000 0.0000 0.0016 0.0041 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.144039 AX2:C0.142941 Kappa=1.006779;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 0.999799. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1.5n] 3.9304 0.0000 0.0000 0.0000 -0.0610 -0.0040 0.0000 0.0000 -0.1453 0.0000 0.1887 0.0000 0.0000 0.1217 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(16) AX2:C0.147634 AX1:S0.002484 Kappa=1.022018;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(methylsulfonyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylsulfonyl-benzene !Degree of planarity (1 is planar): 0.999894. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1c] 4.0619 0.0000 0.0000 0.0000 -0.0556 -0.0041 0.0000 0.0000 -0.1438 0.0000 0.1953 0.0000 0.0000 0.1275 0.0000 0.0000 0.0000 0.0144 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0000 -0.0035 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(8) AX2:C0.148193 AX1:S-0.003982 Kappa=1.013408;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylchloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylchloride !Degree of planarity (1 is planar): 0.999496. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1cl] 4.0223 0.0000 0.0362 0.0654 0.0000 -0.1140 0.0000 0.0000 0.0516 -0.0827 0.0000 0.0054 0.0107 0.0000 0.0000 0.2135 0.0140 0.0108 0.0000 0.0000 0.0078 -0.0108 0.0000 0.0000 -0.0031 -0.0073 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.148734 AX2:C0.148730 Kappa=1.013079;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylfluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylfluoride !Degree of planarity (1 is planar): 0.999943. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1f] 3.9932 0.0000 0.0381 0.0686 0.0000 -0.1115 0.0000 0.0000 0.0500 -0.0797 0.0000 0.0056 0.0093 0.0000 0.0000 0.2137 0.0097 0.0072 0.0000 0.0000 0.0082 -0.0130 0.0000 0.0000 -0.0035 -0.0095 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.147945 AX2:C0.147919 Kappa=1.017518;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonamide !Degree of planarity (1 is planar): 0.999761. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1n] 4.0304 0.0000 0.0000 0.0001 -0.0642 -0.0136 0.0000 0.0006 -0.1455 0.0000 0.1950 0.0000 -0.0002 0.1246 0.0000 0.0000 0.0001 0.0157 0.0000 0.0006 -0.0061 0.0000 0.0000 -0.0013 -0.0015 0.0000 Symmetrie: mx KS: Z:S(2) Y:C(6) AX2:C0.148739 AX1:S0.001835 Kappa=1.014355;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonic_acid !Degree of planarity (1 is planar): 0.999909. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o1o] 4.0112 0.0000 0.0371 0.0628 0.0000 -0.1207 0.0000 0.0000 0.0453 -0.0738 0.0000 0.0089 0.0104 0.0000 0.0000 0.2173 0.0098 0.0093 0.0000 0.0000 0.0061 -0.0134 0.0000 0.0000 0.0009 -0.0045 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.148840 AX2:C0.147573 Kappa=1.016209;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsulfonate_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o2o] 4.0181 0.0000 0.0000 0.0000 -0.0233 0.0571 0.0000 0.0000 -0.1638 0.0000 0.2024 0.0000 0.0000 0.1255 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0000 -0.0004 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:C(6) AX2:C0.149367 AX1:S-0.030931 Kappa=1.015760;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(phenylsulfonyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(phenylsulfonyl)furan !Degree of planarity (1 is planar): 0.999464. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o@5c] 4.0507 0.0000 0.0000 0.0000 -0.0578 -0.0051 0.0000 0.0000 -0.1457 0.0000 0.1973 0.0000 0.0000 0.1277 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0000 -0.0026 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(4) AX2:C0.147800 AX1:S-0.002777 Kappa=1.014141;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)1-H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)1-H-pyrrole !Degree of planarity (1 is planar): 0.999719. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o@5n] 4.0089 0.0000 0.0000 0.0000 -0.0700 -0.0187 0.0000 0.0000 0.1422 0.0000 0.1930 0.0000 0.0000 -0.1264 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 -0.0041 0.0000 Symmetrie: mm2 KS: Z:S(2) X:C(4) AX2:C0.147970 AX1:S0.006344 Kappa=1.016716;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfonyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfonyl-benzene !Degree of planarity (1 is planar): 0.999401. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o2o@6c] 4.0373 0.0000 0.0000 0.0000 -0.0578 -0.0056 0.0000 0.0000 -0.1455 0.0000 0.1931 0.0000 0.0000 0.1266 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0098 0.0000 0.0000 0.0000 -0.0028 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(4) AX2:C0.148225 AX1:S-0.004825 Kappa=1.015356;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylsulfinyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylsulfinyl-furan !Degree of planarity (1 is planar): 0.989541. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o@5c] 4.1020 0.0000 0.0000 0.0000 -0.0298 0.0103 0.0000 0.0000 -0.1456 0.0000 0.1980 0.0000 0.0000 0.1229 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 -0.0009 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(13) AX2:C0.148506 AX1:S-0.028465 Kappa=1.012911;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfinyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfinyl-benzene !Degree of planarity (1 is planar): 0.993791. 6-C#6c[#6c1h]#6c[#6c1h]1s[2o@6c] 4.1352 0.0000 0.0000 0.0000 -0.0335 0.0101 0.0000 0.0000 -0.1527 0.0000 0.2027 0.0000 0.0000 0.1268 0.0000 0.0000 0.0000 0.0160 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 -0.0002 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(8) AX2:C0.149670 AX1:S-0.033436 Kappa=1.010193;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylsulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylsulfane !Degree of planarity (1 is planar): 0.992073. 6-C#6c[#6c1h]#6c[#6c1h]1s[@6c] 4.1053 0.0000 0.0000 0.0000 -0.0469 0.0145 0.0000 0.0000 0.1513 0.0000 0.2057 0.0000 0.0000 -0.1293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 0.0000 0.0001 0.0000 Symmetrie: mm2 KS: Z:S(7) X:C(1) AX2:C0.142946 AX1:S0.003085 Kappa=1.008776;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethyl(phenyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethyl(phenyl)silane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]1si[1c1c1c] 3.9699 0.0000 0.0000 0.0000 -0.0062 0.0863 0.0000 0.0000 -0.1479 0.0000 0.1680 0.0000 0.0000 0.1269 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0000 0.0025 0.0000 Symmetrie: mm2 KS: Z:Si(2) Y:C(6) AX2:C0.139228 AX1:Si-0.072129 Kappa=1.015199;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilane !Degree of planarity (1 is planar): 0.999944. 6-C#6c[#6c1h]#6c[#6c1h]1si[1h1h1h] 3.9522 0.0000 0.0000 0.0000 -0.0200 0.0737 0.0000 0.0000 -0.1452 0.0000 0.1704 0.0000 0.0000 0.1281 0.0000 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0000 0.0007 0.0000 Symmetrie: mm2 KS: Z:Si(1) Y:C(10) AX2:C0.138008 AX1:Si-0.057229 Kappa=1.015511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silapropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silapropan-2-ol !Degree of planarity (1 is planar): 0.999373. 6-C#6c[#6c1h]#6c[#6c1h]1si[1o1c1c] 3.9617 0.0000 0.0000 0.0000 -0.0065 0.0870 0.0000 0.0000 -0.1470 0.0000 0.1693 0.0000 0.0000 0.1248 0.0000 0.0000 0.0000 -0.0075 0.0000 0.0000 -0.0200 0.0000 0.0000 0.0000 0.0002 0.0000 Symmetrie: mm2 KS: Z:Si(2) Y:C(6) AX2:C0.136841 AX1:Si-0.066332 Kappa=1.015453;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-2-silyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-2-silyltrisilane !Degree of planarity (1 is planar): 0.999896. 6-C#6c[#6c1h]#6c[#6c1h]1si[1si1si1si] 3.9737 0.0000 0.0000 0.0000 -0.0216 0.0651 0.0000 0.0000 -0.1481 0.0000 0.1752 0.0000 0.0000 0.1305 0.0000 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0161 0.0000 0.0000 0.0000 0.0030 0.0000 Symmetrie: mm2 KS: Z:Si(8) Y:C(5) AX2:C0.139132 AX1:Si-0.075772 Kappa=1.012787;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-diphenyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-diphenyltrisilane !Degree of planarity (1 is planar): 0.997198. 6-C#6c[#6c1h]#6c[#6c1h]1si[1si1si@6c] 3.9574 0.0000 0.0000 0.0000 -0.0200 0.0693 0.0000 0.0000 -0.1464 0.0000 0.1714 0.0000 0.0000 0.1287 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0000 0.0013 0.0000 Symmetrie: mm2 KS: Z:Si(5) Y:C(7) AX2:C0.138453 AX1:Si-0.073847 Kappa=1.014719;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylbenzene !Degree of planarity (1 is planar): 0.998415. 6-C#6c[#6c1h]#6c[#6c1h]@3c 4.0327 0.0000 0.0193 0.0306 0.0000 -0.1704 0.0000 0.0000 0.0120 -0.0194 0.0000 0.0152 0.0230 0.0000 0.0000 0.2351 -0.0115 0.0095 0.0000 0.0000 0.0064 -0.0081 0.0000 0.0000 0.0041 0.0064 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.144230 AX2:C0.141900 Kappa=1.016923;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 0.999929. 6-C#6c[#6c1h]#6c[#6c1h]@3n 3.9645 0.0000 0.0000 0.0000 -0.0848 0.0269 0.0000 0.0000 -0.1629 0.0000 0.2443 0.0000 0.0000 0.1318 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 -0.0005 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(3) AX2:C0.138644 AX1:N0.060648 Kappa=1.014666;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrile-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrile-dimer !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]@4n 3.9713 0.0000 0.0000 0.0000 -0.0831 0.0285 0.0000 0.0000 0.1616 0.0000 0.2407 0.0000 0.0000 -0.1349 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0164 0.0000 0.0000 0.0000 0.0029 0.0000 Symmetrie: mm2 KS: Z:N(1) X:C(7) AX2:C0.138503 AX1:N0.062880 Kappa=1.012541;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]@5c 3.9547 0.0000 0.0046 0.0076 0.0000 -0.1892 0.0000 0.0000 -0.0085 0.0180 0.0000 0.0018 0.0027 0.0000 0.0000 0.2390 -0.0296 0.0075 0.0000 0.0000 -0.0017 0.0036 0.0000 0.0000 0.0029 0.0035 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.122142 AX2:C0.122119 Kappa=1.023763;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]@5n 4.0049 0.0000 0.0407 0.0697 0.0000 -0.1505 0.0000 0.0000 0.0328 -0.0580 0.0000 0.0203 0.0349 0.0000 0.0000 0.2540 -0.0032 0.0111 0.0000 0.0000 0.0066 -0.0117 0.0000 0.0000 -0.0010 -0.0013 Symmetrie: mz KS: X:C(11) Y:C(7) AX1:C0.144041 AX2:C0.144039 Kappa=1.019630;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]@6b 4.0787 0.0000 0.0000 0.0000 0.0068 0.1109 0.0000 0.0000 0.1463 0.0000 0.1848 0.0000 0.0000 -0.1313 0.0000 0.0000 0.0000 -0.0132 0.0000 0.0000 0.0290 0.0000 0.0000 0.0000 0.0016 0.0000 Symmetrie: mm2 KS: Z:B(1) X:C(14) AX2:C0.136751 AX1:B-0.043082 Kappa=1.012509;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: biphenyl !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1h]#6c[#6c1h]@6c 4.0435 0.0000 0.0147 0.0242 0.0000 -0.1716 0.0000 0.0000 0.0095 -0.0181 0.0000 0.0126 0.0208 0.0000 0.0000 0.2326 -0.0119 0.0095 0.0000 0.0000 0.0041 -0.0081 0.0000 0.0000 0.0018 0.0021 Symmetrie: mz KS: X:C(5) Y:C(7) AX2:C0.139835 AX1:C0.139823 Kappa=1.016710;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyridin-2-1H-one !Degree of planarity (1 is planar): 0.999668. 6-C#6c[#6c1h]#6c[#6c1h]@6n 4.0101 0.0000 0.0000 0.0000 -0.0858 -0.0128 0.0000 0.0000 -0.1506 0.0000 0.2391 0.0000 0.0000 0.1260 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0000 -0.0014 0.0000 Symmetrie: mm2 KS: Z:N(7) Y:C(13) AX2:C0.148593 AX1:N0.026430 Kappa=1.018119;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran !Degree of planarity (1 is planar): 0.999277. 6-C#6c[#6c1h]#6c[#6c1h]@7c 4.0461 0.0000 0.0000 0.0000 0.0357 0.1098 0.0000 0.0000 -0.1000 0.0000 0.1731 0.0000 0.0000 0.1729 0.0000 0.0000 0.0000 -0.0220 0.0000 0.0000 -0.0109 0.0000 0.0000 0.0000 0.0140 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(9) AX1:C0.161003 AX2:C0.084747 Kappa=1.016690;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/m-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: m-methylaniline !Degree of planarity (1 is planar): 0.999957. 6-C#6c[#6c1n]#6c[#6c1c]1h 3.9575 0.0000 0.0054 0.0414 0.0000 -0.1274 0.0000 0.0000 0.0074 -0.0274 0.0000 0.0057 0.0238 0.0000 0.0000 0.2182 0.0148 0.0207 0.0000 0.0000 0.0046 -0.0110 0.0000 0.0000 0.0044 -0.0006 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.148762 AX1:C0.138820 Kappa=1.020020;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/o-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: o-methylaniline !Degree of planarity (1 is planar): 0.999944. 6-C#6c[#6c1n]#6c[#6c1h]1c 4.0542 0.0000 0.0275 0.0175 0.0000 -0.1416 0.0000 0.0000 0.0226 -0.0131 0.0000 0.0205 0.0206 0.0000 0.0000 0.2253 -0.0113 0.0146 0.0000 0.0000 0.0095 -0.0042 0.0000 0.0000 -0.0007 0.0066 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.147141 AX2:C0.131620 Kappa=1.015877;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-6-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-6-methylaniline !Degree of planarity (1 is planar): 0.999974. 6-C#6c[#6c1n]#6c[#6c1h]1cl 4.1111 0.0000 0.0551 0.0680 0.0000 -0.0879 0.0000 0.0000 0.0726 -0.0881 0.0000 0.0191 0.0268 0.0000 0.0000 0.2375 0.0133 0.0176 0.0000 0.0000 0.0071 -0.0086 0.0000 0.0000 -0.0019 -0.0014 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.153660 AX2:C0.137646 Kappa=1.006867;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-6-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-6-methylaniline !Degree of planarity (1 is planar): 0.999964. 6-C#6c[#6c1n]#6c[#6c1h]1f 3.9932 0.0000 0.0741 0.1040 0.0000 -0.0946 0.0000 0.0000 0.0845 -0.1035 0.0000 0.0357 0.0532 0.0000 0.0000 0.2680 0.0188 0.0234 0.0000 0.0000 0.0146 -0.0193 0.0000 0.0000 -0.0123 -0.0103 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.162091 AX2:C0.144434 Kappa=1.017527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aniline !Degree of planarity (1 is planar): 0.999968. 6-C#6c[#6c1n]#6c[#6c1h]1h 3.9482 0.0000 0.0214 0.0288 0.0000 -0.1358 0.0000 0.0000 0.0071 -0.0308 0.0000 0.0001 0.0219 0.0000 0.0000 0.2041 0.0088 0.0122 0.0000 0.0000 0.0047 -0.0125 0.0000 0.0000 0.0103 0.0042 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.151247 AX1:C0.139581 Kappa=1.019199;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diaminobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2-diaminobenzene !Degree of planarity (1 is planar): 0.996454. 6-C#6c[#6c1n]#6c[#6c1h]1n 4.0562 0.0000 0.0393 0.0383 0.0000 -0.1503 0.0000 0.0000 0.0341 -0.0372 0.0000 0.0259 0.0302 0.0000 0.0000 0.2528 -0.0129 0.0115 0.0000 0.0000 0.0063 0.0004 0.0000 0.0000 -0.0109 -0.0079 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.147420 AX2:C0.131290 Kappa=1.014640;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminophenol !Degree of planarity (1 is planar): 0.999943. 6-C#6c[#6c1n]#6c[#6c1h]1o 4.0150 0.0000 0.0240 0.0822 0.0000 -0.1262 0.0000 0.0000 0.0413 -0.0785 0.0000 0.0184 0.0508 0.0000 0.0000 0.2645 0.0159 0.0149 0.0000 0.0000 0.0034 -0.0106 0.0000 0.0000 -0.0034 -0.0312 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.153901 AX1:C0.135010 Kappa=1.016674;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminobenzenethiol !Degree of planarity (1 is planar): 0.994305. 6-C#6c[#6c1n]#6c[#6c1h]1s[1h] 4.1207 0.0000 0.0366 0.0353 0.0000 -0.1048 0.0000 0.0000 0.0457 -0.0475 0.0000 0.0146 0.0136 0.0000 0.0000 0.2265 0.0003 0.0155 0.0000 0.0000 0.0020 -0.0030 0.0000 0.0000 0.0064 0.0117 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.146146 AX2:C0.130290 Kappa=1.007724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzenamine !Degree of planarity (1 is planar): 0.998881. 6-C#6c[#6c1n]#6c[#6c1h]@5n 4.0357 0.0000 0.0479 0.0559 0.0000 -0.1032 0.0000 0.0000 0.0460 -0.0532 0.0000 0.0265 0.0372 0.0000 0.0000 0.2460 0.0083 0.0158 0.0000 0.0000 0.0094 -0.0122 0.0000 0.0000 -0.0146 -0.0117 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.148528 AX2:C0.132400 Kappa=1.017327;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylanilin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylanilin !Degree of planarity (1 is planar): 0.999624. 6-C#6c[#6c1n]#6c[#6c1h]@6c 4.0462 0.0000 -0.0022 0.0311 0.0000 -0.1343 0.0000 0.0000 -0.0022 -0.0197 0.0000 0.0129 0.0252 0.0000 0.0000 0.2243 -0.0150 0.0138 0.0000 0.0000 0.0021 -0.0089 0.0000 0.0000 -0.0016 0.0005 Symmetrie: mz KS: X:C(2) Y:C(10) AX2:C0.141708 AX1:C0.127814 Kappa=1.018172;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/m-phenylenediamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: m-phenylenediamine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1n]#6c[#6c1n]1h 3.9673 0.0000 0.0000 0.0000 0.0363 0.0263 0.0000 0.0000 -0.0964 0.0000 -0.2017 0.0000 0.0000 -0.1155 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0000 0.0092 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:C(2) AX2:C0.143140 Kappa=1.019947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-2.6-dinitrophenyl-diazene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-2.6-dinitrophenyl-diazene !Degree of planarity (1 is planar): 0.988009. 6-C#6c[#6c1n]#6c[#6c1n]1n 4.0362 0.0000 0.0149 0.0209 0.0000 -0.1667 0.0000 0.0000 0.0059 -0.0264 0.0000 0.0215 0.0347 0.0000 0.0000 0.2505 -0.0251 0.0157 0.0000 0.0000 0.0127 -0.0111 0.0000 0.0000 -0.0061 -0.0054 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.141041 AX2:C0.140166 Kappa=1.019270;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1.5c[3c] 4.0369 0.0000 0.0178 0.0405 0.0000 -0.1141 0.0000 0.0000 -0.0026 -0.0275 0.0000 0.0056 0.0189 0.0000 0.0000 0.2276 0.0151 0.0120 0.0000 0.0000 -0.0014 0.0023 0.0000 0.0000 0.0154 0.0082 Symmetrie: mz KS: X:C(4) Y:C(9) AX1:C0.130645 AX2:C0.128721 Kappa=1.020676;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxy-6-methylbenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-6-methylbenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1.5c[3n] 4.0587 0.0000 0.0203 0.0435 0.0000 -0.1005 0.0000 0.0000 0.0042 -0.0372 0.0000 0.0055 0.0177 0.0000 0.0000 0.2275 0.0203 0.0123 0.0000 0.0000 0.0008 0.0009 0.0000 0.0000 0.0159 0.0026 Symmetrie: mz KS: X:C(4) Y:C(9) AX1:C0.131812 AX2:C0.129290 Kappa=1.020462;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-6-hydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2-dimethyl-6-hydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1c 4.0432 0.0000 0.0017 0.0271 0.0000 -0.1429 0.0000 0.0000 -0.0008 -0.0173 0.0000 0.0083 0.0282 0.0000 0.0000 0.2251 0.0008 0.0158 0.0000 0.0000 -0.0064 -0.0065 0.0000 0.0000 0.0045 0.0021 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.139180 AX2:C0.136448 Kappa=1.017188;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1cl 4.1168 0.0000 0.0494 0.0706 0.0000 -0.0777 0.0000 0.0000 0.0706 -0.0918 0.0000 0.0191 0.0278 0.0000 0.0000 0.2336 0.0069 0.0200 0.0000 0.0000 0.0052 -0.0066 0.0000 0.0000 -0.0028 0.0001 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.143121 AX2:C0.141433 Kappa=1.007170;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-3-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1f 3.9937 0.0000 0.0701 0.1072 0.0000 -0.0827 0.0000 0.0000 0.0853 -0.1070 0.0000 0.0347 0.0546 0.0000 0.0000 0.2629 0.0156 0.0261 0.0000 0.0000 0.0121 -0.0166 0.0000 0.0000 -0.0097 -0.0113 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.154056 AX2:C0.148913 Kappa=1.018313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-Methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1h 3.9518 0.0000 0.0074 0.0309 0.0000 -0.1374 0.0000 0.0000 0.0062 -0.0251 0.0000 0.0083 0.0268 0.0000 0.0000 0.2199 0.0034 0.0207 0.0000 0.0000 0.0028 -0.0097 0.0000 0.0000 0.0040 -0.0094 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.148900 AX2:C0.145251 Kappa=1.021153;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-diazenyl-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-diazenyl-3-methylphenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1n 4.0618 0.0000 0.0082 0.0213 0.0000 -0.1104 0.0000 0.0000 -0.0003 -0.0319 0.0000 0.0085 0.0218 0.0000 0.0000 0.2503 -0.0039 0.0212 0.0000 0.0000 0.0011 -0.0103 0.0000 0.0000 -0.0046 -0.0175 Symmetrie: mz KS: X:C(4) Y:C(9) AX2:C0.122035 AX1:C0.116743 Kappa=1.020823;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dihydroxytoluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,3-dihydroxytoluene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1c]1o 3.9993 0.0000 0.0204 0.0776 0.0000 -0.1298 0.0000 0.0000 0.0381 -0.0654 0.0000 0.0202 0.0500 0.0000 0.0000 0.2684 0.0094 0.0162 0.0000 0.0000 -0.0005 -0.0075 0.0000 0.0000 -0.0085 -0.0300 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.142355 AX1:C0.138220 Kappa=1.018736;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-mercapto-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-mercapto-3-methylphenol !Degree of planarity (1 is planar): 0.995352. 6-C#6c[#6c1o]#6c[#6c1c]1s[1h] 4.1212 0.0000 0.0151 0.0496 0.0000 -0.0878 0.0000 0.0000 0.0239 -0.0643 0.0000 0.0067 0.0172 0.0000 0.0000 0.2200 0.0128 0.0179 0.0000 0.0000 -0.0012 -0.0011 0.0000 0.0000 0.0037 0.0123 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.134302 AX2:C0.134062 Kappa=1.008227;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxy-6-methylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-6-methylbenzenesulfonamide !Degree of planarity (1 is planar): 0.999999. 6-C#6c[#6c1o]#6c[#6c1c]1s[2o2o1n] 4.0247 0.0000 0.0248 0.0680 0.0000 -0.0653 0.0000 0.0000 0.0408 -0.0785 0.0000 0.0121 0.0114 0.0000 0.0000 0.2007 0.0036 0.0136 0.0000 0.0000 -0.0035 -0.0123 0.0000 0.0000 -0.0087 0.0051 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.128332 AX2:C0.122767 Kappa=1.016860;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxybenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxybenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1.5c[3n] 4.0600 0.0000 0.0299 0.0399 0.0000 -0.1125 0.0000 0.0000 0.0325 -0.0191 0.0000 0.0137 0.0139 0.0000 0.0000 0.2315 -0.0152 0.0113 0.0000 0.0000 -0.0010 -0.0025 0.0000 0.0000 -0.0035 0.0176 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.137845 AX2:C0.132013 Kappa=1.020103;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-2-hydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-2-hydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1c 4.0465 0.0000 -0.0011 0.0293 0.0000 -0.1548 0.0000 0.0000 -0.0042 -0.0175 0.0000 0.0081 0.0278 0.0000 0.0000 0.2274 -0.0088 0.0157 0.0000 0.0000 -0.0054 -0.0072 0.0000 0.0000 0.0043 0.0029 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.147078 AX1:C0.138820 Kappa=1.016520;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1cl 4.0922 0.0000 0.0547 0.0597 0.0000 -0.1056 0.0000 0.0000 0.0588 -0.0728 0.0000 0.0215 0.0273 0.0000 0.0000 0.2413 0.0027 0.0194 0.0000 0.0000 0.0072 -0.0039 0.0000 0.0000 0.0011 0.0003 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.151314 AX2:C0.141343 Kappa=1.007474;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorophenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1f 3.9662 0.0000 0.0770 0.0961 0.0000 -0.1087 0.0000 0.0000 0.0715 -0.0881 0.0000 0.0376 0.0539 0.0000 0.0000 0.2711 0.0118 0.0254 0.0000 0.0000 0.0145 -0.0149 0.0000 0.0000 -0.0067 -0.0104 Symmetrie: mz KS: X:C(8) Y:C(3) AX1:C0.158731 AX2:C0.144128 Kappa=1.018568;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1h 3.9952 0.0000 0.0117 0.0383 0.0000 -0.1447 0.0000 0.0000 0.0015 -0.0224 0.0000 0.0075 0.0255 0.0000 0.0000 0.2238 0.0024 0.0214 0.0000 0.0000 0.0044 -0.0117 0.0000 0.0000 0.0099 0.0005 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.151052 AX1:C0.146350 Kappa=1.016678;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminophenol !Degree of planarity (1 is planar): 0.996807. 6-C#6c[#6c1o]#6c[#6c1h]1n 4.0381 0.0000 0.0114 0.0501 0.0000 -0.1605 0.0000 0.0000 0.0060 -0.0393 0.0000 0.0120 0.0345 0.0000 0.0000 0.2564 -0.0070 0.0114 0.0000 0.0000 -0.0053 0.0004 0.0000 0.0000 -0.0050 -0.0106 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.143937 AX1:C0.135010 Kappa=1.015953;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dihydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2-dihydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1h]1o 4.0087 0.0000 -0.0824 -0.0094 0.0000 -0.1358 0.0000 0.0000 -0.0791 0.0201 0.0000 -0.0538 -0.0063 0.0000 0.0000 0.2657 -0.0167 0.0163 0.0000 0.0000 -0.0089 0.0041 0.0000 0.0000 0.0247 0.0028 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.140050 AX1:O0.023764 Kappa=1.016623;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-mercaptophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-mercaptophenol !Degree of planarity (1 is planar): 0.995374. 6-C#6c[#6c1o]#6c[#6c1h]1s[1h] 4.1201 0.0000 0.0382 0.0373 0.0000 -0.1017 0.0000 0.0000 0.0465 -0.0490 0.0000 0.0125 0.0141 0.0000 0.0000 0.2234 -0.0077 0.0174 0.0000 0.0000 0.0016 -0.0013 0.0000 0.0000 0.0129 0.0110 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.145242 AX2:C0.135645 Kappa=1.007854;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxybenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxybenzenesulfonamide !Degree of planarity (1 is planar): 0.999987. 6-C#6c[#6c1o]#6c[#6c1h]1s[2o2o1n] 4.0209 0.0000 0.0403 0.0513 0.0000 -0.0802 0.0000 0.0000 0.0485 -0.0608 0.0000 0.0024 0.0109 0.0000 0.0000 0.2077 0.0102 0.0143 0.0000 0.0000 0.0088 -0.0050 0.0000 0.0000 -0.0047 -0.0047 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.141073 AX2:C0.131741 Kappa=1.017430;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-phenol !Degree of planarity (1 is planar): 0.999811. 6-C#6c[#6c1o]#6c[#6c1h]@5c 4.0148 0.0000 0.0312 0.0152 0.0000 -0.1462 0.0000 0.0000 0.0132 -0.0050 0.0000 0.0156 0.0186 0.0000 0.0000 0.2266 -0.0079 0.0146 0.0000 0.0000 0.0058 0.0005 0.0000 0.0000 0.0041 0.0017 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.139111 AX2:C0.134484 Kappa=1.018891;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylphenol !Degree of planarity (1 is planar): 0.999850. 6-C#6c[#6c1o]#6c[#6c1h]@6c 4.0296 0.0000 0.0274 0.0087 0.0000 -0.1473 0.0000 0.0000 0.0131 -0.0026 0.0000 0.0173 0.0216 0.0000 0.0000 0.2256 -0.0072 0.0144 0.0000 0.0000 0.0074 -0.0017 0.0000 0.0000 0.0012 -0.0013 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.140543 AX2:C0.134409 Kappa=1.018989;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-vinylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-vinylphenol !Degree of planarity (1 is planar): 0.992663. 6-C#6c[#6c1o]#6c[#6c1n]1c 4.0496 0.0000 0.0161 0.0197 0.0000 -0.1022 0.0000 0.0000 0.0055 -0.0103 0.0000 0.0121 0.0166 0.0000 0.0000 0.2186 -0.0115 0.0163 0.0000 0.0000 0.0038 0.0008 0.0000 0.0000 0.0055 0.0101 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.131628 AX2:C0.127259 Kappa=1.018434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-chlorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-chlorophenol !Degree of planarity (1 is planar): 0.999962. 6-C#6c[#6c1o]#6c[#6c1n]1cl 4.1228 0.0000 0.0420 0.0716 0.0000 -0.0498 0.0000 0.0000 0.0572 -0.0935 0.0000 0.0174 0.0293 0.0000 0.0000 0.2284 0.0165 0.0223 0.0000 0.0000 0.0041 -0.0056 0.0000 0.0000 -0.0011 0.0024 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.142205 AX2:C0.138524 Kappa=1.007743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-fluorophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-fluorophenol !Degree of planarity (1 is planar): 0.999924. 6-C#6c[#6c1o]#6c[#6c1n]1f 3.9939 0.0000 0.0608 0.1103 0.0000 -0.0541 0.0000 0.0000 0.0723 -0.1108 0.0000 0.0319 0.0578 0.0000 0.0000 0.2556 0.0291 0.0284 0.0000 0.0000 0.0110 -0.0152 0.0000 0.0000 -0.0060 -0.0102 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.152099 AX2:C0.148558 Kappa=1.018883;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminophenol !Degree of planarity (1 is planar): 0.999946. 6-C#6c[#6c1o]#6c[#6c1n]1h 3.9560 0.0000 0.0150 0.0239 0.0000 -0.1117 0.0000 0.0000 0.0086 -0.0190 0.0000 0.0138 0.0241 0.0000 0.0000 0.2161 -0.0075 0.0225 0.0000 0.0000 0.0029 -0.0075 0.0000 0.0000 0.0026 -0.0079 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.150267 AX2:C0.142574 Kappa=1.021861;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-2H-chromen-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-2H-chromen-5-ol !Degree of planarity (1 is planar): 0.995416. 6-C#6c[#6c1o]#6c[#6c1o]1.5c[2c1h] 4.0401 0.0000 0.0001 0.0155 0.0000 -0.1309 0.0000 0.0000 0.0023 0.0004 0.0000 0.0102 0.0121 0.0000 0.0000 0.2248 -0.0331 0.0186 0.0000 0.0000 0.0022 0.0012 0.0000 0.0000 -0.0034 0.0089 Symmetrie: mz KS: X:C(10) Y:C(6) AX1:C0.136672 AX2:C0.134399 Kappa=1.020842;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylbenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylbenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1.5c[3c] 4.0361 0.0000 0.0222 0.0379 0.0000 -0.0913 0.0000 0.0000 0.0086 -0.0155 0.0000 0.0084 0.0143 0.0000 0.0000 0.2220 -0.0053 0.0118 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0114 0.0184 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.130021 AX2:C0.130012 Kappa=1.021999;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dihydroxybenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dihydroxybenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1.5c[3n] 4.0600 0.0000 0.0000 0.0000 0.0402 0.0093 0.0000 0.0000 -0.0831 0.0000 -0.2102 0.0000 0.0000 -0.1299 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0000 0.0086 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(2) AX2:C0.129110 Kappa=1.021533;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1c 4.0468 0.0000 0.0164 0.0270 0.0000 -0.1052 0.0000 0.0000 0.0075 -0.0145 0.0000 0.0153 0.0240 0.0000 0.0000 0.2076 -0.0145 0.0230 0.0000 0.0000 -0.0004 -0.0004 0.0000 0.0000 0.0086 0.0117 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.136830 AX2:C0.136829 Kappa=1.016820;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorobenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorobenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1cl 4.1348 0.0000 0.0000 0.0000 -0.0848 -0.0726 0.0000 0.0000 -0.0999 0.0000 0.2207 0.0000 0.0000 0.1182 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0000 0.0099 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:C(8) AX2:C0.142146 AX1:Cl-0.020170 Kappa=1.007248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorobenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorobenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1f 4.0036 0.0000 0.0000 0.0000 -0.1288 -0.0918 0.0000 0.0000 -0.1135 0.0000 0.2643 0.0000 0.0000 0.1102 0.0000 0.0000 0.0000 0.0297 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0000 0.0084 0.0000 Symmetrie: mm2 KS: Z:F(1) Y:C(8) AX2:C0.151496 AX1:F-0.030870 Kappa=1.018266;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dihydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,3-dihydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1h 3.9779 0.0000 0.0000 0.0000 -0.0299 0.0441 0.0000 0.0000 -0.1153 0.0000 0.2115 0.0000 0.0000 0.1220 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0000 0.0135 0.0000 Symmetrie: mm2 KS: Z:H(4) Y:C(3) AX2:C0.149595 AX1:H0.035679 Kappa=1.018836;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-trihydroxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,2,3-trihydroxybenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]1o 4.0303 0.0000 0.0000 0.0000 -0.0904 0.0072 0.0000 0.0000 -0.1504 0.0000 0.3060 0.0000 0.0000 0.1531 0.0000 0.0000 0.0000 0.0200 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0238 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:C(3) AX2:C0.144181 AX1:O0.039668 Kappa=1.016484;=0.929027;=0.929027;=0.929027;=0.929027;=0.929027; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1o]#6c[#6c1o]@5n 4.0293 0.0000 0.0000 0.0000 -0.0716 -0.0279 0.0000 0.0000 -0.0885 0.0000 0.2375 0.0000 0.0000 0.1149 0.0000 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0000 0.0077 0.0000 Symmetrie: mm2 KS: Z:N(9) Y:C(2) AX2:C0.139014 AX1:N0.037781 Kappa=1.020935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1H-pyrrol-3-yl)phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1H-pyrrol-3-yl)phenol !Degree of planarity (1 is planar): 0.999120. 6-C#6c[#6c1o]#6c[#6c@5c]1h 3.9493 0.0000 0.0095 0.0301 0.0000 -0.1366 0.0000 0.0000 0.0045 -0.0240 0.0000 0.0097 0.0256 0.0000 0.0000 0.2213 0.0025 0.0207 0.0000 0.0000 0.0020 -0.0098 0.0000 0.0000 0.0058 -0.0098 Symmetrie: mz KS: X:C(10) Y:C(6) AX1:C0.150192 AX2:C0.141285 Kappa=1.021547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:03 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-(1H-pyrrol-1-yl)phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-(1H-pyrrol-1-yl)phenol !Degree of planarity (1 is planar): 0.998440. 6-C#6c[#6c1o]#6c[#6c@5n]1c 4.0628 0.0000 0.0196 0.0243 0.0000 -0.1371 0.0000 0.0000 0.0120 -0.0065 0.0000 0.0169 0.0211 0.0000 0.0000 0.2197 -0.0245 0.0194 0.0000 0.0000 0.0054 -0.0022 0.0000 0.0000 0.0092 0.0169 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.137883 AX2:C0.136302 Kappa=1.015868;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:03 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxybiphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxybiphenyl !Degree of planarity (1 is planar): 0.998622. 6-C#6c[#6c1o]#6c[#6c@6c]1h 3.9952 0.0000 0.0122 0.0407 0.0000 -0.1333 0.0000 0.0000 0.0059 -0.0221 0.0000 0.0107 0.0218 0.0000 0.0000 0.2199 0.0168 0.0224 0.0000 0.0000 0.0047 -0.0115 0.0000 0.0000 -0.0004 0.0042 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.148447 AX2:C0.140831 Kappa=1.017626;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-2.3-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-2.3-diphenylbenzene !Degree of planarity (1 is planar): 0.996510. 6-C#6c[#6c1o]#6c[#6c@6c]@6c 4.0246 0.0000 0.0011 0.0223 0.0000 -0.1372 0.0000 0.0000 -0.0062 -0.0128 0.0000 0.0104 0.0289 0.0000 0.0000 0.2249 -0.0048 0.0149 0.0000 0.0000 -0.0009 -0.0055 0.0000 0.0000 0.0029 -0.0043 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.134522 AX2:C0.130635 Kappa=1.020141;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/o-tolylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: o-tolylphosphine !Degree of planarity (1 is planar): 0.999826. 6-C#6c[#6c1p]#6c[#6c1h]1c 4.0225 0.0000 0.0207 0.0196 0.0000 -0.1693 0.0000 0.0000 0.0171 -0.0163 0.0000 0.0157 0.0208 0.0000 0.0000 0.2313 -0.0024 0.0165 0.0000 0.0000 0.0076 -0.0026 0.0000 0.0000 0.0009 0.0062 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.144715 AX2:C0.131993 Kappa=1.013261;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphine !Degree of planarity (1 is planar): 0.999982. 6-C#6c[#6c1p]#6c[#6c1h]1h 3.9535 0.0000 0.0204 0.0263 0.0000 -0.1721 0.0000 0.0000 0.0142 -0.0163 0.0000 0.0138 0.0219 0.0000 0.0000 0.2304 0.0071 0.0207 0.0000 0.0000 0.0102 -0.0127 0.0000 0.0000 -0.0030 -0.0012 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.149122 AX2:C0.141608 Kappa=1.015275;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylbenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylbenzenethiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1s]#6c[#6c1c]1h 3.9430 0.0000 0.0291 0.0185 0.0000 -0.1437 0.0000 0.0000 0.0196 -0.0139 0.0000 0.0172 0.0203 0.0000 0.0000 0.2228 0.0092 0.0243 0.0000 0.0000 0.0090 -0.0101 0.0000 0.0000 -0.0023 -0.0065 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.146747 AX2:C0.143272 Kappa=1.016509;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-2-thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,3-dimethyl-2-thiolbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1s]#6c[#6c1h]1c 4.0367 0.0000 0.0000 0.0000 0.0278 0.0622 0.0000 0.0000 -0.1418 0.0000 -0.2178 0.0000 0.0000 -0.1266 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 0.0052 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(1) AX2:C0.132430 Kappa=1.012955;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlorobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlorobenzenethiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1s]#6c[#6c1h]1cl 4.0710 0.0000 0.0528 0.0592 0.0000 -0.1055 0.0000 0.0000 0.0624 -0.0805 0.0000 0.0174 0.0267 0.0000 0.0000 0.2325 0.0196 0.0181 0.0000 0.0000 0.0081 -0.0076 0.0000 0.0000 -0.0016 -0.0092 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.148973 AX2:C0.140045 Kappa=1.007263;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluorobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluorobenzenethiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1s]#6c[#6c1h]1f 3.9279 0.0000 0.0719 0.0977 0.0000 -0.1070 0.0000 0.0000 0.0775 -0.1027 0.0000 0.0327 0.0507 0.0000 0.0000 0.2589 0.0235 0.0255 0.0000 0.0000 0.0155 -0.0178 0.0000 0.0000 -0.0145 -0.0218 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.157426 AX2:C0.147643 Kappa=1.017067;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiolbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1s]#6c[#6c1h]1h 3.9336 0.0000 0.0052 0.0356 0.0000 -0.1539 0.0000 0.0000 -0.0001 -0.0226 0.0000 0.0085 0.0254 0.0000 0.0000 0.2251 -0.0011 0.0219 0.0000 0.0000 0.0049 -0.0122 0.0000 0.0000 0.0028 -0.0026 Symmetrie: mz KS: X:C(10) Y:C(2) AX2:C0.150401 AX1:C0.142941 Kappa=1.016975;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminobenzenethiol !Degree of planarity (1 is planar): 0.996624. 6-C#6c[#6c1s]#6c[#6c1h]1n 4.0039 0.0000 0.0321 0.0349 0.0000 -0.1777 0.0000 0.0000 0.0225 -0.0298 0.0000 0.0174 0.0242 0.0000 0.0000 0.2544 -0.0052 0.0131 0.0000 0.0000 0.0039 0.0021 0.0000 0.0000 -0.0125 -0.0109 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.137579 AX2:C0.130290 Kappa=1.013487;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-mercaptophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-mercaptophenol !Degree of planarity (1 is planar): 0.999962. 6-C#6c[#6c1s]#6c[#6c1h]1o 4.0105 0.0000 0.0349 0.0550 0.0000 -0.1737 0.0000 0.0000 0.0441 -0.0477 0.0000 0.0267 0.0434 0.0000 0.0000 0.2786 0.0046 0.0204 0.0000 0.0000 0.0109 -0.0095 0.0000 0.0000 -0.0174 -0.0240 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.144126 AX2:C0.135645 Kappa=1.011413;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-thiochromeno[4.3-c]furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-thiochromeno[4.3-c]furan !Degree of planarity (1 is planar): 0.999714. 6-C#6c[#6c1s]#6c[#6c1h]@5c 4.0004 0.0000 0.0253 0.0180 0.0000 -0.1568 0.0000 0.0000 0.0155 -0.0064 0.0000 0.0141 0.0161 0.0000 0.0000 0.2319 -0.0096 0.0136 0.0000 0.0000 0.0042 -0.0054 0.0000 0.0000 -0.0006 0.0087 Symmetrie: mz KS: X:C(13) Y:C(9) AX1:C0.140379 AX2:C0.129166 Kappa=1.017066;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzenethiol !Degree of planarity (1 is planar): 0.999804. 6-C#6c[#6c1s]#6c[#6c1h]@5n 3.9696 0.0000 0.0493 0.0529 0.0000 -0.1150 0.0000 0.0000 0.0400 -0.0488 0.0000 0.0247 0.0369 0.0000 0.0000 0.2461 0.0110 0.0163 0.0000 0.0000 0.0088 -0.0101 0.0000 0.0000 -0.0100 -0.0191 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.146170 AX2:C0.136286 Kappa=1.018306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminobenzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: !Degree of planarity (1 is planar): 0.999966. 6-C#6c[#6c1s]#6c[#6c1n]1h 3.9400 0.0000 0.0143 0.0264 0.0000 -0.1190 0.0000 0.0000 0.0111 -0.0143 0.0000 0.0130 0.0228 0.0000 0.0000 0.2179 0.0000 0.0247 0.0000 0.0000 0.0040 -0.0099 0.0000 0.0000 -0.0030 -0.0031 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.146896 AX2:C0.141315 Kappa=1.018156;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylbenzene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.998966. 6-C#6c[#6c1s]#6c[#6c@6c]1h 3.9327 0.0000 0.0062 0.0326 0.0000 -0.1489 0.0000 0.0000 0.0054 -0.0194 0.0000 0.0092 0.0234 0.0000 0.0000 0.2242 0.0072 0.0228 0.0000 0.0000 0.0037 -0.0114 0.0000 0.0000 0.0004 -0.0044 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.145344 AX2:C0.142288 Kappa=1.019278;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/m-tolylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: m-tolylsilane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1si]#6c[#6c1c]1h 3.9548 0.0000 0.0223 0.0323 0.0000 -0.1640 0.0000 0.0000 0.0126 -0.0245 0.0000 0.0149 0.0196 0.0000 0.0000 0.2279 0.0126 0.0193 0.0000 0.0000 0.0089 -0.0151 0.0000 0.0000 -0.0020 -0.0028 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.146764 AX2:C0.137505 Kappa=1.016473;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylphenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylphenylsilane !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c1si]#6c[#6c1h]1c 4.0275 0.0000 0.0210 0.0250 0.0000 -0.1781 0.0000 0.0000 0.0129 -0.0184 0.0000 0.0143 0.0211 0.0000 0.0000 0.2316 -0.0026 0.0136 0.0000 0.0000 0.0096 -0.0060 0.0000 0.0000 0.0006 0.0048 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.145589 AX2:C0.129017 Kappa=1.013622;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilane !Degree of planarity (1 is planar): 0.999997. 6-C#6c[#6c1si]#6c[#6c1h]1h 3.9596 0.0000 0.0166 0.0354 0.0000 -0.1753 0.0000 0.0000 0.0130 -0.0221 0.0000 0.0108 0.0220 0.0000 0.0000 0.2313 0.0070 0.0164 0.0000 0.0000 0.0080 -0.0146 0.0000 0.0000 0.0014 0.0000 Symmetrie: mz KS: X:C(5) Y:C(7) AX2:C0.147667 AX1:C0.139664 Kappa=1.015464;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylbenzene !Degree of planarity (1 is planar): 0.999976. 6-C#6c[#6c@3c]#6c[#6c1h]1h 3.9809 0.0000 0.0189 0.0326 0.0000 -0.1682 0.0000 0.0000 0.0160 -0.0207 0.0000 0.0131 0.0229 0.0000 0.0000 0.2285 0.0069 0.0168 0.0000 0.0000 0.0067 -0.0128 0.0000 0.0000 -0.0032 -0.0021 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.150031 AX2:C0.141900 Kappa=1.017543;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrileethylen-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrileethylen-dimer !Degree of planarity (1 is planar): 0.999835. 6-C#6c[#6c@3n]#6c[#6c1h]1h 3.9732 0.0000 0.0221 0.0247 0.0000 -0.1525 0.0000 0.0000 0.0229 -0.0135 0.0000 0.0171 0.0200 0.0000 0.0000 0.2238 0.0066 0.0208 0.0000 0.0000 0.0061 -0.0106 0.0000 0.0000 -0.0053 -0.0015 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.151477 AX2:C0.138644 Kappa=1.016261;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitrile-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitrile-dimer !Degree of planarity (1 is planar): 0.999734. 6-C#6c[#6c@4n]#6c[#6c1h]1h 3.9752 0.0000 0.0215 0.0247 0.0000 -0.1531 0.0000 0.0000 0.0229 -0.0143 0.0000 0.0164 0.0210 0.0000 0.0000 0.2244 0.0069 0.0226 0.0000 0.0000 0.0087 -0.0121 0.0000 0.0000 -0.0057 -0.0030 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.150842 AX2:C0.138506 Kappa=1.015496;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 0.999876. 6-C#6c[#6c@4n]#6c[#6c1h]@6c 4.0237 0.0000 0.0213 0.0135 0.0000 -0.1453 0.0000 0.0000 0.0154 -0.0142 0.0000 0.0152 0.0243 0.0000 0.0000 0.2223 0.0039 0.0127 0.0000 0.0000 0.0041 -0.0045 0.0000 0.0000 0.0037 -0.0081 Symmetrie: mz KS: X:C(14) Y:C(6) AX1:C0.141638 AX2:C0.126048 Kappa=1.016063;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(2.3-dimethylphenyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(2.3-dimethylphenyl)furan !Degree of planarity (1 is planar): 0.999566. 6-C#6c[#6c@5c]#6c[#6c1c]1c 4.0563 0.0000 0.0202 0.0201 0.0000 -0.1581 0.0000 0.0000 0.0130 -0.0150 0.0000 0.0150 0.0230 0.0000 0.0000 0.2289 -0.0003 0.0139 0.0000 0.0000 0.0043 -0.0043 0.0000 0.0000 0.0051 0.0070 Symmetrie: mz KS: X:C(12) Y:C(3) AX1:C0.131738 AX2:C0.127390 Kappa=1.014732;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@5c]#6c[#6c1h]1h 4.0235 0.0000 0.0259 0.0347 0.0000 -0.1502 0.0000 0.0000 0.0161 -0.0231 0.0000 0.0196 0.0211 0.0000 0.0000 0.2300 0.0202 0.0186 0.0000 0.0000 0.0066 -0.0132 0.0000 0.0000 -0.0025 -0.0082 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.153669 AX2:C0.122119 Kappa=1.016165;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-phenol !Degree of planarity (1 is planar): 0.999753. 6-C#6c[#6c@5c]#6c[#6c1h]1o 4.0193 0.0000 -0.0836 0.0055 0.0000 -0.1559 0.0000 0.0000 -0.0798 0.0000 0.0000 -0.0513 0.0012 0.0000 0.0000 0.2763 0.0241 0.0128 0.0000 0.0000 -0.0099 -0.0008 0.0000 0.0000 0.0271 -0.0099 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.146951 AX1:O0.031374 Kappa=1.015788;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-thiochromeno[4.3-c]furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-thiochromeno[4.3-c]furan !Degree of planarity (1 is planar): 0.994369. 6-C#6c[#6c@5c]#6c[#6c1h]1s[1c] 4.1040 0.0000 0.0221 0.0322 0.0000 -0.1469 0.0000 0.0000 0.0374 -0.0460 0.0000 0.0105 0.0129 0.0000 0.0000 0.2241 0.0046 0.0099 0.0000 0.0000 -0.0000 -0.0018 0.0000 0.0000 -0.0006 0.0018 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.143616 AX2:C0.129166 Kappa=1.009256;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furyl-2-phenyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furyl-2-phenyl-benzene !Degree of planarity (1 is planar): 0.998706. 6-C#6c[#6c@5c]#6c[#6c1h]@6c 4.0466 0.0000 0.0222 0.0198 0.0000 -0.1628 0.0000 0.0000 0.0088 -0.0153 0.0000 0.0127 0.0252 0.0000 0.0000 0.2340 0.0058 0.0096 0.0000 0.0000 0.0071 -0.0071 0.0000 0.0000 0.0088 0.0020 Symmetrie: mz KS: X:C(8) Y:C(12) AX1:C0.140450 AX2:C0.128650 Kappa=1.017332;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2.3-dimethylphenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2.3-dimethylphenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.999362. 6-C#6c[#6c@5n]#6c[#6c1c]1c 4.0556 0.0000 0.0112 0.0267 0.0000 -0.1626 0.0000 0.0000 0.0054 -0.0137 0.0000 0.0136 0.0224 0.0000 0.0000 0.2292 -0.0120 0.0154 0.0000 0.0000 0.0032 -0.0030 0.0000 0.0000 0.0043 0.0127 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.138423 AX2:C0.130562 Kappa=1.015543;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-o-tolyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999152. 6-C#6c[#6c@5n]#6c[#6c1h]1c 4.0549 0.0000 0.0238 0.0223 0.0000 -0.1710 0.0000 0.0000 0.0130 -0.0100 0.0000 0.0146 0.0207 0.0000 0.0000 0.2306 -0.0111 0.0141 0.0000 0.0000 0.0060 -0.0025 0.0000 0.0000 0.0109 0.0101 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.142877 AX2:C0.137100 Kappa=1.015248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-chlorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-chlorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.998721. 6-C#6c[#6c@5n]#6c[#6c1h]1cl 4.0399 0.0000 0.0478 0.0633 0.0000 -0.1184 0.0000 0.0000 0.0573 -0.0788 0.0000 0.0171 0.0273 0.0000 0.0000 0.2411 0.0109 0.0174 0.0000 0.0000 0.0072 -0.0052 0.0000 0.0000 0.0044 0.0003 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.148794 AX2:C0.139470 Kappa=1.014373;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(2-fluorophenyl)-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(2-fluorophenyl)-1H-pyrrole !Degree of planarity (1 is planar): 0.999694. 6-C#6c[#6c@5n]#6c[#6c1h]1f 3.9720 0.0000 0.0713 0.1000 0.0000 -0.1168 0.0000 0.0000 0.0744 -0.0963 0.0000 0.0331 0.0542 0.0000 0.0000 0.2721 0.0218 0.0239 0.0000 0.0000 0.0143 -0.0167 0.0000 0.0000 -0.0028 -0.0130 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.157119 AX2:C0.143443 Kappa=1.018616;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrrole !Degree of planarity (1 is planar): 0.999178. 6-C#6c[#6c@5n]#6c[#6c1h]1h 3.9777 0.0000 0.0232 0.0244 0.0000 -0.1599 0.0000 0.0000 0.0209 -0.0108 0.0000 0.0169 0.0207 0.0000 0.0000 0.2243 0.0042 0.0188 0.0000 0.0000 0.0088 -0.0116 0.0000 0.0000 -0.0066 -0.0004 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.150511 AX2:C0.144039 Kappa=1.018690;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzenamine !Degree of planarity (1 is planar): 0.998382. 6-C#6c[#6c@5n]#6c[#6c1h]1n 4.0306 0.0000 -0.0510 0.0088 0.0000 -0.1764 0.0000 0.0000 -0.0340 -0.0066 0.0000 -0.0335 0.0012 0.0000 0.0000 0.2604 -0.0029 0.0105 0.0000 0.0000 0.0020 -0.0013 0.0000 0.0000 0.0070 0.0029 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.138140 AX1:N0.078112 Kappa=1.017327;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzene-1.3-diol !Degree of planarity (1 is planar): 0.999999. 6-C#6c[#6c@5n]#6c[#6c1h]1o 4.0190 0.0000 -0.0782 0.0108 0.0000 -0.1688 0.0000 0.0000 -0.0730 -0.0147 0.0000 -0.0482 0.0034 0.0000 0.0000 0.2768 -0.0238 0.0133 0.0000 0.0000 -0.0115 -0.0020 0.0000 0.0000 0.0262 0.0090 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.148331 AX1:O0.042230 Kappa=1.015158;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)benzenethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)benzenethiol !Degree of planarity (1 is planar): 0.999165. 6-C#6c[#6c@5n]#6c[#6c1h]1s[1h] 4.1172 0.0000 -0.0457 0.0079 0.0000 -0.1534 0.0000 0.0000 -0.0556 -0.0011 0.0000 -0.0190 0.0006 0.0000 0.0000 0.2273 -0.0418 0.0124 0.0000 0.0000 -0.0002 -0.0019 0.0000 0.0000 -0.0072 0.0047 Symmetrie: mz KS: X:S(1) Y:C(12) AX2:C0.140439 AX1:S0.015120 Kappa=1.008252;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-(1H-pyrrol-1-yl)benzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-(1H-pyrrol-1-yl)benzenamine !Degree of planarity (1 is planar): 0.997762. 6-C#6c[#6c@5n]#6c[#6c1n]1c 4.0603 0.0000 0.0191 0.0177 0.0000 -0.1367 0.0000 0.0000 0.0116 -0.0045 0.0000 0.0179 0.0205 0.0000 0.0000 0.2233 -0.0185 0.0180 0.0000 0.0000 0.0051 -0.0020 0.0000 0.0000 0.0035 0.0160 Symmetrie: mz KS: X:C(3) Y:C(12) AX1:C0.140082 AX2:C0.129287 Kappa=1.015623;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@6b]#6c[#6c1h]1h 3.9834 0.0000 0.0000 0.0000 -0.0389 0.0590 0.0000 0.0000 -0.1628 0.0000 0.2181 0.0000 0.0000 0.1233 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0000 0.0003 0.0000 Symmetrie: mm2 KS: Z:H(18) Y:C(17) AX2:C0.150030 AX1:H0.032578 Kappa=1.016354;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-2-phenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-2-phenylbenzene !Degree of planarity (1 is planar): 0.998983. 6-C#6c[#6c@6c]#6c[#6c1c]1h 3.9735 0.0000 0.0201 0.0283 0.0000 -0.1585 0.0000 0.0000 0.0157 -0.0234 0.0000 0.0153 0.0212 0.0000 0.0000 0.2259 0.0121 0.0196 0.0000 0.0000 0.0077 -0.0127 0.0000 0.0000 -0.0039 -0.0059 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.147392 AX2:C0.139163 Kappa=1.018627;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-2.3-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-2.3-diphenylbenzene !Degree of planarity (1 is planar): 0.997008. 6-C#6c[#6c@6c]#6c[#6c1c]@6c 4.0474 0.0000 0.0105 0.0234 0.0000 -0.1510 0.0000 0.0000 0.0125 -0.0182 0.0000 0.0167 0.0276 0.0000 0.0000 0.2306 -0.0035 0.0123 0.0000 0.0000 0.0037 -0.0087 0.0000 0.0000 -0.0058 -0.0037 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.130431 AX2:C0.130063 Kappa=1.017625;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-bisphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-bisphenyl !Degree of planarity (1 is planar): 0.998791. 6-C#6c[#6c@6c]#6c[#6c1h]1c 4.0605 0.0000 0.0183 -0.0225 0.0000 -0.1709 0.0000 0.0000 0.0123 0.0175 0.0000 0.0147 -0.0230 0.0000 0.0000 0.2324 0.0038 0.0133 0.0000 0.0000 0.0065 0.0052 0.0000 0.0000 0.0044 -0.0034 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.143125 AX2:C0.030771 Kappa=1.014603;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biphenylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: biphenylene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@6c]#6c[#6c1h]1h 3.9380 0.0000 0.0283 0.0243 0.0000 -0.1629 0.0000 0.0000 0.0165 -0.0050 0.0000 0.0217 0.0193 0.0000 0.0000 0.2187 -0.0408 0.0189 0.0000 0.0000 0.0072 -0.0125 0.0000 0.0000 0.0050 -0.0057 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.171609 AX2:C0.123736 Kappa=1.022598;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylanilin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylanilin !Degree of planarity (1 is planar): 0.999308. 6-C#6c[#6c@6c]#6c[#6c1h]1n 4.0506 0.0000 0.0000 0.0000 -0.0538 0.0502 0.0000 0.0000 0.1661 0.0000 0.2500 0.0000 0.0000 -0.1385 0.0000 0.0000 0.0000 0.0112 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0069 0.0000 Symmetrie: mm2 KS: Z:N(1) X:C(13) AX2:C0.138697 AX1:N0.070897 Kappa=1.015011;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylphenol !Degree of planarity (1 is planar): 0.999303. 6-C#6c[#6c@6c]#6c[#6c1h]1o 4.0254 0.0000 -0.0839 0.0061 0.0000 -0.1576 0.0000 0.0000 -0.0789 0.0020 0.0000 -0.0512 0.0001 0.0000 0.0000 0.2768 0.0213 0.0123 0.0000 0.0000 -0.0097 -0.0003 0.0000 0.0000 0.0260 -0.0078 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.146392 AX1:O0.031666 Kappa=1.015642;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 0.999730. 6-C#6c[#6c@6c]#6c[#6c1h]@4n 3.9865 0.0000 0.0000 0.0000 -0.0736 0.0370 0.0000 0.0000 -0.1518 0.0000 0.2446 0.0000 0.0000 0.1359 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0000 -0.0013 0.0000 Symmetrie: mm2 KS: Z:N(5) Y:C(17) AX2:C0.137584 AX1:N0.063851 Kappa=1.012799;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furyl-2-phenyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furyl-2-phenyl-benzene !Degree of planarity (1 is planar): 0.998304. 6-C#6c[#6c@6c]#6c[#6c1h]@5c 4.0325 0.0000 0.0241 0.0247 0.0000 -0.1611 0.0000 0.0000 0.0111 -0.0196 0.0000 0.0108 0.0221 0.0000 0.0000 0.2329 0.0087 0.0097 0.0000 0.0000 0.0037 -0.0033 0.0000 0.0000 0.0073 -0.0025 Symmetrie: mz KS: X:C(11) Y:C(1) AX1:C0.138616 AX2:C0.128650 Kappa=1.017318;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biphenylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: biphenylene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@6c]#6c[#6c1h]@6c 4.0560 0.0000 0.0127 0.0412 0.0000 -0.1706 0.0000 0.0000 0.0678 -0.0280 0.0000 0.0308 0.0061 0.0000 0.0000 0.2032 -0.0724 0.0112 0.0000 0.0000 0.0058 -0.0056 0.0000 0.0000 -0.0182 0.0373 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.171609 AX2:C0.120695 Kappa=1.016729;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-6-furyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-6-furyl-benzene !Degree of planarity (1 is planar): 0.999075. 6-C#6c[#6c@6c]#6c[#6c@5c]1h 3.9647 0.0000 0.0208 0.0247 0.0000 -0.1585 0.0000 0.0000 0.0179 -0.0179 0.0000 0.0163 0.0225 0.0000 0.0000 0.2231 0.0127 0.0193 0.0000 0.0000 0.0080 -0.0125 0.0000 0.0000 -0.0036 -0.0094 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145303 AX2:C0.139926 Kappa=1.019075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-2.6-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-2.6-diphenylbenzene !Degree of planarity (1 is planar): 0.993604. 6-C#6c[#6c@6c]#6c[#6c@6c]1c 4.0636 0.0000 0.0000 0.0000 0.0305 0.0672 0.0000 0.0000 -0.1428 0.0000 -0.2185 0.0000 0.0000 -0.1281 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(3) AX2:C0.130070 Kappa=1.014866;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-diphenylbenzene !Degree of planarity (1 is planar): 0.996125. 6-C#6c[#6c@6c]#6c[#6c@6c]1h 3.9729 0.0000 0.0000 0.0000 0.0331 0.0582 0.0000 0.0000 -0.1454 0.0000 -0.2127 0.0000 0.0000 -0.1236 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:DUM8 Y:C(1) AX2:C0.142076 Kappa=1.019006;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-amino-2.6-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-amino-2.6-diphenylbenzene !Degree of planarity (1 is planar): 0.997368. 6-C#6c[#6c@6c]#6c[#6c@6c]1n 4.0498 0.0000 0.0000 0.0000 -0.0502 0.0536 0.0000 0.0000 -0.1592 0.0000 0.2509 0.0000 0.0000 0.1395 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0082 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(3) AX2:C0.126964 AX1:N0.076775 Kappa=1.015493;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-2.6-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-2.6-diphenylbenzene !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@6c]#6c[#6c@6c]1o 4.0236 0.0000 -0.0794 0.0001 0.0000 -0.1544 0.0000 0.0000 -0.0717 0.0047 0.0000 -0.0517 0.0003 0.0000 0.0000 0.2776 0.0242 0.0145 0.0000 0.0000 -0.0084 -0.0005 0.0000 0.0000 0.0256 -0.0108 Symmetrie: mz KS: X:O(1) Y:C(13) AX2:C0.133870 AX1:O0.035484 Kappa=1.016468;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.3-triphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.3-triphenylbenzol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6c@6c]#6c[#6c@6c]@6c 4.0565 0.0000 0.0000 0.0000 0.0279 0.0643 0.0000 0.0000 -0.1359 0.0000 -0.2236 0.0000 0.0000 -0.1261 0.0000 0.0000 0.0000 0.0036 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 0.0029 0.0000 Symmetrie: mm2 KS: Z:DUM11 Y:C(2) AX2:C0.128169 Kappa=1.017036;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyridin-2-1H-one !Degree of planarity (1 is planar): 0.999787. 6-C#6c[#6c@6n]#6c[#6c1h]1h 3.9555 0.0000 0.0226 0.0264 0.0000 -0.1695 0.0000 0.0000 0.0166 -0.0120 0.0000 0.0158 0.0201 0.0000 0.0000 0.2258 -0.0013 0.0170 0.0000 0.0000 0.0116 -0.0105 0.0000 0.0000 -0.0015 0.0036 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.151081 AX2:C0.148263 Kappa=1.018635;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1.5c]#6c[#6c1h]1h 3.9720 0.0000 0.0179 0.0237 0.0000 -0.1708 0.0000 0.0000 0.0216 -0.0103 0.0000 0.0166 0.0219 0.0000 0.0000 0.2263 -0.0015 0.0188 0.0000 0.0000 0.0094 -0.0114 0.0000 0.0000 -0.0059 -0.0038 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.153790 AX2:C0.139288 Kappa=1.019935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloroquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloroquinolin-2-amine !Degree of planarity (1 is planar): 0.999956. 6-C#6c[#6n1.5n]#6c[#66c1h]1cl 4.1053 0.0000 0.0000 0.0000 -0.0808 -0.0470 0.0000 0.0000 0.1294 0.0000 0.2269 0.0000 0.0000 -0.1220 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0075 0.0000 Symmetrie: mm2 KS: Z:Cl(1) X:C(3) AX2:C0.105934 AX1:Cl-0.014425 Kappa=1.008081;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoroquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoroquinolin-2-amine !Degree of planarity (1 is planar): 0.999938. 6-C#6c[#6n1.5n]#6c[#66c1h]1f 3.9819 0.0000 0.0000 0.0000 -0.1232 -0.0623 0.0000 0.0000 0.1429 0.0000 0.2739 0.0000 0.0000 -0.1151 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 0.0096 0.0000 0.0000 0.0000 0.0055 0.0000 Symmetrie: mm2 KS: Z:F(1) X:C(3) AX2:C0.113430 AX1:F-0.017262 Kappa=1.018838;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-2-amine !Degree of planarity (1 is planar): 0.999928. 6-C#6c[#6n1.5n]#6c[#66c1h]1h 3.9910 0.0000 -0.0056 0.0411 0.0000 -0.1446 0.0000 0.0000 -0.0183 -0.0343 0.0000 -0.0037 0.0343 0.0000 0.0000 0.2207 -0.0122 0.0208 0.0000 0.0000 0.0007 -0.0127 0.0000 0.0000 0.0054 -0.0075 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.179939 AX1:C0.109647 Kappa=1.017430;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylpyridine-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylpyridine-2-amine !Degree of planarity (1 is planar): 0.999981. 6-C#6c[#6n1.5n]#6c[#6c1h]1.5c[3c] 4.0362 0.0000 0.0317 0.0271 0.0000 -0.1188 0.0000 0.0000 0.0254 -0.0032 0.0000 0.0185 0.0118 0.0000 0.0000 0.2300 -0.0194 0.0108 0.0000 0.0000 0.0006 0.0038 0.0000 0.0000 0.0015 0.0189 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.146420 AX2:C0.116614 Kappa=1.021159;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.3-dimethylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.3-dimethylpyridin-2-amine !Degree of planarity (1 is planar): 0.999984. 6-C#6c[#6n1.5n]#6c[#6c1h]1c 4.0602 0.0000 0.0323 0.0193 0.0000 -0.1306 0.0000 0.0000 0.0270 -0.0084 0.0000 0.0238 0.0197 0.0000 0.0000 0.2230 -0.0106 0.0149 0.0000 0.0000 0.0009 -0.0024 0.0000 0.0000 0.0055 0.0101 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.160912 AX2:C0.119747 Kappa=1.016757;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-chloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-chloropyridine !Degree of planarity (1 is planar): 0.999971. 6-C#6c[#6n1.5n]#6c[#6c1h]1cl 4.0706 0.0000 -0.0873 0.0257 0.0000 -0.0839 0.0000 0.0000 -0.0965 -0.0161 0.0000 -0.0326 0.0086 0.0000 0.0000 0.2438 -0.0046 0.0221 0.0000 0.0000 -0.0021 -0.0056 0.0000 0.0000 -0.0135 0.0003 Symmetrie: mz KS: X:Cl(8) Y:C(1) AX2:C0.161051 AX1:Cl-0.014953 Kappa=1.012143;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-fluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-fluoropyridine !Degree of planarity (1 is planar): 0.999954. 6-C#6c[#6n1.5n]#6c[#6c1h]1f 3.9873 0.0000 -0.1236 0.0132 0.0000 -0.0918 0.0000 0.0000 -0.1237 -0.0224 0.0000 -0.0653 0.0105 0.0000 0.0000 0.2690 0.0138 0.0260 0.0000 0.0000 -0.0197 -0.0056 0.0000 0.0000 0.0120 -0.0084 Symmetrie: mz KS: X:F(8) Y:C(1) AX2:C0.169646 AX1:F-0.018948 Kappa=1.019006;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridine !Degree of planarity (1 is planar): 0.999916. 6-C#6c[#6n1.5n]#6c[#6c1h]1h 3.9976 0.0000 0.0066 0.0361 0.0000 -0.1354 0.0000 0.0000 -0.0039 -0.0261 0.0000 0.0046 0.0283 0.0000 0.0000 0.2234 -0.0074 0.0217 0.0000 0.0000 0.0022 -0.0115 0.0000 0.0000 0.0075 -0.0035 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.158929 AX1:C0.133630 Kappa=1.016658;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.6-diaminopyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4_6-diaminopyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1.5n]#6c[#6n1.5n]1h 4.0178 0.0000 0.0000 0.0000 0.0291 0.0283 0.0000 0.0000 -0.0823 0.0000 -0.2048 0.0000 0.0000 -0.1162 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0172 0.0000 0.0000 0.0000 0.0117 0.0000 Symmetrie: mm2 KS: Z:DUM4 Y:C(3) AX2:C0.145278 Kappa=1.016268;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-ethynylpyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-ethynylpyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1.5n]#6c[#6n1h]1.5c[3c] 4.0289 0.0000 0.0000 0.0000 -0.0360 0.0483 0.0000 0.0000 0.1018 0.0000 0.2108 0.0000 0.0000 -0.1260 0.0000 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0150 0.0000 0.0000 0.0000 0.0096 0.0000 Symmetrie: mm2 KS: Z:C(2) X:C(4) AX2:C0.148769 AX1:C0.121802 Kappa=1.022538;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4-amine !Degree of planarity (1 is planar): 0.999956. 6-C#6c[#6n1.5n]#6c[#6n1h]1c 4.0662 0.0000 0.0316 0.0078 0.0000 -0.1354 0.0000 0.0000 0.0256 -0.0057 0.0000 0.0259 0.0184 0.0000 0.0000 0.2210 -0.0257 0.0185 0.0000 0.0000 0.0085 -0.0003 0.0000 0.0000 -0.0006 0.0099 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.158293 AX2:C0.127210 Kappa=1.016577;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999976. 6-C#6c[#6n1.5n]#6c[#6n1h]1h 4.0148 0.0000 -0.0023 0.0391 0.0000 -0.1305 0.0000 0.0000 -0.0093 -0.0269 0.0000 0.0050 0.0287 0.0000 0.0000 0.2195 -0.0233 0.0221 0.0000 0.0000 0.0011 -0.0095 0.0000 0.0000 0.0050 -0.0030 Symmetrie: mz KS: X:C(2) Y:C(6) AX2:C0.162393 AX1:C0.133841 Kappa=1.015847;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-4.5-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-4.5-diamine !Degree of planarity (1 is planar): 0.994758. 6-C#6c[#6n1.5n]#6c[#6n1h]1n 4.0570 0.0000 0.0448 0.0335 0.0000 -0.1397 0.0000 0.0000 0.0350 -0.0320 0.0000 0.0319 0.0260 0.0000 0.0000 0.2451 -0.0331 0.0158 0.0000 0.0000 0.0063 0.0065 0.0000 0.0000 -0.0145 0.0105 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.157826 AX2:C0.127070 Kappa=1.016305;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-diaminopyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-diaminopyrimidin-4-ol !Degree of planarity (1 is planar): 0.999954. 6-C#6c[#6n1.5n]#6c[#6n1o]1h 3.9714 0.0000 0.0137 0.0272 0.0000 -0.0773 0.0000 0.0000 0.0042 -0.0021 0.0000 0.0133 0.0190 0.0000 0.0000 0.2054 -0.0236 0.0288 0.0000 0.0000 -0.0005 -0.0023 0.0000 0.0000 0.0000 0.0075 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.155208 AX2:C0.139933 Kappa=1.019270;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-4-hydroxy-5-nitrosylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-4-hydroxy-5-nitrosylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1.5n]#6c[#6n1o]1n 4.0799 0.0000 0.0028 0.0004 0.0000 -0.0823 0.0000 0.0000 0.0028 -0.0014 0.0000 0.0083 0.0144 0.0000 0.0000 0.2355 -0.0416 0.0264 0.0000 0.0000 0.0004 -0.0071 0.0000 0.0000 -0.0044 -0.0082 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.127750 AX2:C0.114388 Kappa=1.019103;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylfuro[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylfuro[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#65c1h]1h 3.9811 0.0000 0.0084 0.0263 0.0000 -0.1541 0.0000 0.0000 0.0148 -0.0160 0.0000 0.0141 0.0221 0.0000 0.0000 0.2251 0.0084 0.0205 0.0000 0.0000 0.0105 -0.0135 0.0000 0.0000 -0.0043 -0.0075 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.149415 AX2:C0.131917 Kappa=1.018850;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#66c1c]1h 3.9892 0.0000 0.0266 0.0224 0.0000 -0.1522 0.0000 0.0000 0.0282 -0.0189 0.0000 0.0261 0.0181 0.0000 0.0000 0.2250 0.0072 0.0218 0.0000 0.0000 0.0089 -0.0085 0.0000 0.0000 -0.0069 -0.0090 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.169736 AX2:C0.119594 Kappa=1.018961;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#66c1h]1h 3.9950 0.0000 0.0282 0.0241 0.0000 -0.1626 0.0000 0.0000 0.0308 -0.0130 0.0000 0.0248 0.0181 0.0000 0.0000 0.2265 0.0016 0.0220 0.0000 0.0000 0.0069 -0.0093 0.0000 0.0000 -0.0103 -0.0011 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.174248 AX2:C0.117107 Kappa=1.018235;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethylpyridine !Degree of planarity (1 is planar): 0.999999. 6-C#6c[#6n1c]#6c[#6c1c]1c 4.0692 0.0000 0.0094 0.0239 0.0000 -0.1535 0.0000 0.0000 0.0127 -0.0213 0.0000 0.0137 0.0267 0.0000 0.0000 0.2277 -0.0035 0.0151 0.0000 0.0000 -0.0008 -0.0053 0.0000 0.0000 -0.0002 -0.0002 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.136883 AX2:C0.133619 Kappa=1.015310;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2.4-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2.4-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1c]1cl 4.1091 0.0000 0.0333 0.0702 0.0000 -0.1028 0.0000 0.0000 0.0611 -0.0948 0.0000 0.0152 0.0295 0.0000 0.0000 0.2334 0.0154 0.0176 0.0000 0.0000 0.0051 -0.0064 0.0000 0.0000 -0.0070 -0.0100 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.144934 AX2:C0.138595 Kappa=1.007112;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2.4-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2.4-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1c]1f 3.9850 0.0000 -0.1235 -0.0037 0.0000 -0.1036 0.0000 0.0000 -0.1387 -0.0002 0.0000 -0.0625 -0.0023 0.0000 0.0000 0.2633 0.0018 0.0211 0.0000 0.0000 -0.0214 0.0008 0.0000 0.0000 0.0212 -0.0010 Symmetrie: mz KS: X:F(9) Y:C(6) AX2:C0.153949 AX1:F-0.017599 Kappa=1.017617;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1c]1h 4.0428 0.0000 0.0154 0.0368 0.0000 -0.1547 0.0000 0.0000 0.0146 -0.0301 0.0000 0.0121 0.0236 0.0000 0.0000 0.2384 0.0094 0.0186 0.0000 0.0000 0.0002 -0.0116 0.0000 0.0000 -0.0038 0.0117 Symmetrie: mz KS: X:C(9) Y:C(6) AX1:C0.143598 Kappa=1.012920;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylpyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylpyridin-3-amine !Degree of planarity (1 is planar): 0.995722. 6-C#6c[#6n1c]#6c[#6c1c]1n 4.0614 0.0000 0.0219 0.0457 0.0000 -0.1596 0.0000 0.0000 0.0268 -0.0446 0.0000 0.0188 0.0323 0.0000 0.0000 0.2552 -0.0040 0.0121 0.0000 0.0000 -0.0004 0.0031 0.0000 0.0000 -0.0142 -0.0152 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.137303 AX2:C0.130403 Kappa=1.015117;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylpyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylpyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1c]1o 4.0213 0.0000 0.0000 0.0000 -0.0780 -0.0108 0.0000 0.0000 -0.1610 0.0000 0.2675 0.0000 0.0000 0.1267 0.0000 0.0000 0.0000 0.0441 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.0103 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(6) AX2:C0.144093 AX1:O0.030184 Kappa=1.016997;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1h]1c 4.0391 0.0000 0.0000 0.0000 0.0000 -0.1650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2212 0.0000 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(5) Y:C(2) AX1:C0.149769 AX2:C0.130954 Kappa=1.016843;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1h]1cl 4.1085 0.0000 0.0372 0.0693 0.0000 -0.1165 0.0000 0.0000 0.0613 -0.0902 0.0000 0.0155 0.0288 0.0000 0.0000 0.2373 0.0130 0.0169 0.0000 0.0000 0.0056 -0.0072 0.0000 0.0000 -0.0043 -0.0078 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.154759 AX2:C0.137743 Kappa=1.006527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1h]1f 3.9730 0.0000 -0.1207 -0.0020 0.0000 -0.1166 0.0000 0.0000 -0.1357 -0.0056 0.0000 -0.0611 0.0008 0.0000 0.0000 0.2634 0.0074 0.0224 0.0000 0.0000 -0.0209 -0.0018 0.0000 0.0000 0.0261 -0.0051 Symmetrie: mz KS: X:F(8) Y:C(6) AX2:C0.161545 AX1:F-0.013418 Kappa=1.018381;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1h]1h 4.0083 0.0000 0.0176 0.0340 0.0000 -0.1622 0.0000 0.0000 0.0156 -0.0201 0.0000 0.0164 0.0233 0.0000 0.0000 0.2319 -0.0056 0.0188 0.0000 0.0000 0.0066 -0.0105 0.0000 0.0000 0.0010 0.0051 Symmetrie: mz KS: X:C(1) Y:C(7) AX1:C0.154412 AX2:C0.140672 Kappa=1.016603;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridin-3-amine !Degree of planarity (1 is planar): 0.996016. 6-C#6c[#6n1c]#6c[#6c1h]1n 4.0630 0.0000 0.0250 0.0457 0.0000 -0.1701 0.0000 0.0000 0.0278 -0.0416 0.0000 0.0195 0.0307 0.0000 0.0000 0.2560 -0.0093 0.0118 0.0000 0.0000 0.0010 0.0022 0.0000 0.0000 -0.0130 -0.0087 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145753 AX2:C0.128338 Kappa=1.014052;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1h]1o 4.0266 0.0000 0.0341 0.0723 0.0000 -0.1522 0.0000 0.0000 0.0547 -0.0679 0.0000 0.0254 0.0448 0.0000 0.0000 0.2716 0.0038 0.0143 0.0000 0.0000 0.0050 -0.0060 0.0000 0.0000 -0.0148 -0.0308 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.152161 AX2:C0.136628 Kappa=1.016053;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4-aminopyridine !Degree of planarity (1 is planar): 0.999975. 6-C#6c[#6n1c]#6c[#6c1n]1h 3.9931 0.0000 0.0012 0.0402 0.0000 -0.1240 0.0000 0.0000 0.0016 -0.0275 0.0000 0.0068 0.0263 0.0000 0.0000 0.2205 0.0009 0.0233 0.0000 0.0000 0.0039 -0.0096 0.0000 0.0000 0.0021 -0.0044 Symmetrie: mz KS: X:C(3) Y:C(2) AX2:C0.149740 AX1:C0.140086 Kappa=1.017969;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridinium-4-ol_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridinium-4-ol_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6c1o]1h 3.9792 0.0000 0.0268 0.0211 0.0000 -0.1417 0.0000 0.0000 0.0028 -0.0018 0.0000 0.0206 0.0182 0.0000 0.0000 0.2236 -0.0095 0.0239 0.0000 0.0000 0.0055 -0.0081 0.0000 0.0000 0.0105 0.0020 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.162202 AX2:C0.137054 Kappa=1.017700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5.6-trimethylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5.6-trimethylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1c]1c 4.0751 0.0000 0.0000 0.0000 0.0247 0.0560 0.0000 0.0000 -0.1366 0.0000 -0.2176 0.0000 0.0000 -0.1210 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0094 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:C(6) AX2:C0.137013 Kappa=1.015611;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chloro-4.6-dimethylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chloro-4.6-dimethylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1c]1cl 4.1163 0.0000 0.0000 0.0000 -0.0746 -0.0455 0.0000 0.0000 -0.1383 0.0000 0.2270 0.0000 0.0000 0.1226 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0099 0.0000 Symmetrie: mm2 KS: Z:Cl(9) Y:C(2) AX2:C0.143276 AX1:Cl-0.011252 Kappa=1.007611;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluoro-4.6-dimethylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluoro-4.6-dimethylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1c]1f 3.9840 0.0000 0.0000 0.0000 -0.1202 -0.0703 0.0000 0.0000 -0.1521 0.0000 0.2696 0.0000 0.0000 0.1165 0.0000 0.0000 0.0000 0.0428 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0087 0.0000 Symmetrie: mm2 KS: Z:F(9) Y:C(2) AX2:C0.152365 AX1:F-0.013713 Kappa=1.018775;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.6-dimethylpyrimidin-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.6-dimethylpyrimidin-5-amine !Degree of planarity (1 is planar): 0.995419. 6-C#6c[#6n1c]#6c[#6n1c]1n 4.0631 0.0000 0.0000 0.0000 -0.0488 0.0343 0.0000 0.0000 -0.1534 0.0000 0.2472 0.0000 0.0000 0.1319 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0135 0.0000 Symmetrie: mm2 KS: Z:N(9) Y:C(2) AX2:C0.136016 AX1:N0.072317 Kappa=1.015703;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.6-dimethylpyrimidin-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.6-dimethylpyrimidin-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1c]1o 4.0160 0.0000 0.0000 0.0000 -0.0769 -0.0066 0.0000 0.0000 -0.1559 0.0000 0.2660 0.0000 0.0000 0.1251 0.0000 0.0000 0.0000 0.0404 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 0.0128 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(2) AX2:C0.145388 AX1:O0.033419 Kappa=1.017986;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chloro-4-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chloro-4-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1h]1cl 4.1200 0.0000 0.0422 0.0618 0.0000 -0.1164 0.0000 0.0000 0.0531 -0.0886 0.0000 0.0174 0.0288 0.0000 0.0000 0.2386 -0.0003 0.0184 0.0000 0.0000 0.0027 -0.0064 0.0000 0.0000 -0.0025 -0.0060 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.153926 AX2:C0.140759 Kappa=1.006547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluoro-4-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluoro-4-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1h]1f 3.9705 0.0000 0.0620 0.1029 0.0000 -0.1155 0.0000 0.0000 0.0657 -0.1102 0.0000 0.0305 0.0536 0.0000 0.0000 0.2644 0.0055 0.0254 0.0000 0.0000 0.0107 -0.0159 0.0000 0.0000 -0.0121 -0.0187 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.157770 AX2:C0.149526 Kappa=1.019358;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylpyrimidin-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylpyrimidin-5-amine !Degree of planarity (1 is planar): 0.995726. 6-C#6c[#6n1c]#6c[#6n1h]1n 4.0619 0.0000 0.0280 0.0398 0.0000 -0.1681 0.0000 0.0000 0.0227 -0.0396 0.0000 0.0206 0.0302 0.0000 0.0000 0.2554 -0.0213 0.0137 0.0000 0.0000 -0.0019 0.0052 0.0000 0.0000 -0.0133 -0.0093 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145073 AX2:C0.132630 Kappa=1.014957;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylpyrimidin-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylpyrimidin-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[#6n1h]1o 4.0255 0.0000 -0.0785 0.0007 0.0000 -0.1497 0.0000 0.0000 -0.0825 -0.0049 0.0000 -0.0518 0.0020 0.0000 0.0000 0.2695 -0.0321 0.0156 0.0000 0.0000 -0.0046 0.0010 0.0000 0.0000 0.0316 -0.0004 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.150429 AX1:O0.037142 Kappa=1.016791;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-3-aminopyrridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-3-aminopyrridinium !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1c]#6c[1.5n#6c]1h 3.9356 0.0000 -0.0034 0.0308 0.0000 -0.1302 0.0000 0.0000 -0.0036 -0.0161 0.0000 -0.0004 0.0294 0.0000 0.0000 0.2150 0.0059 0.0217 0.0000 0.0000 0.0037 -0.0073 0.0000 0.0000 -0.0004 -0.0034 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.170003 AX1:C0.124240 Kappa=1.019923;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:04 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#65c1h]1c 4.0145 0.0000 0.0255 0.0065 0.0000 -0.1544 0.0000 0.0000 0.0153 0.0015 0.0000 0.0196 0.0179 0.0000 0.0000 0.2288 -0.0157 0.0193 0.0000 0.0000 0.0114 0.0037 0.0000 0.0000 0.0057 0.0111 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.147806 AX2:C0.127351 Kappa=1.015304;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:04 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#65c1h]1h 3.9617 0.0000 0.0270 0.0110 0.0000 -0.1453 0.0000 0.0000 0.0211 0.0004 0.0000 0.0214 0.0156 0.0000 0.0000 0.2242 -0.0029 0.0257 0.0000 0.0000 0.0123 -0.0060 0.0000 0.0000 -0.0056 -0.0012 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.155124 AX2:C0.135484 Kappa=1.015192;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-5-methyl-4-phenylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-5-methyl-4-phenylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 0.998847. 6-C#6c[#6n1cl]#6c[#65c@6c]1c 4.0275 0.0000 0.0217 0.0088 0.0000 -0.1472 0.0000 0.0000 0.0117 0.0044 0.0000 0.0195 0.0178 0.0000 0.0000 0.2287 -0.0178 0.0200 0.0000 0.0000 0.0101 0.0037 0.0000 0.0000 0.0057 0.0135 Symmetrie: mz KS: X:C(3) Y:C(16) AX1:C0.134982 AX2:C0.126147 Kappa=1.015775;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trichloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trichloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6c1cl]1cl 4.0087 0.0000 0.0253 0.0475 0.0000 -0.1083 0.0000 0.0000 0.0313 -0.0544 0.0000 0.0179 0.0258 0.0000 0.0000 0.2346 -0.0184 0.0254 0.0000 0.0000 0.0024 -0.0001 0.0000 0.0000 -0.0018 -0.0043 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.143519 AX2:C0.134352 Kappa=1.013978;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6c1h]1c 4.0044 0.0000 -0.0156 0.0000 -0.0169 0.0778 0.0126 0.0000 0.1385 0.0000 0.2138 -0.0007 0.0000 -0.1244 0.0000 0.0063 0.0000 0.0062 -0.0025 0.0000 0.0145 0.0000 -0.0112 0.0000 0.0113 0.0000 Symmetrie: my KS: Z:C(8) X:C(2) AX2:C0.136614 AX1:C0.039618 Kappa=1.015373;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dichloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dichloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6c1h]1cl 4.0440 0.0000 0.0472 0.0483 0.0000 -0.1193 0.0000 0.0000 0.0519 -0.0653 0.0000 0.0199 0.0250 0.0000 0.0000 0.2374 0.0031 0.0215 0.0000 0.0000 0.0091 -0.0011 0.0000 0.0000 -0.0044 -0.0059 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.152009 AX2:C0.138329 Kappa=1.011017;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6c1h]1h 3.9453 0.0000 0.0228 0.0156 0.0000 -0.1607 0.0000 0.0000 0.0160 -0.0027 0.0000 0.0193 0.0183 0.0000 0.0000 0.2251 -0.0118 0.0246 0.0000 0.0000 0.0102 -0.0061 0.0000 0.0000 -0.0015 -0.0002 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.153668 AX2:C0.146609 Kappa=1.016315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6c1h]1o 3.9599 0.0000 -0.0676 0.0110 0.0000 -0.1543 0.0000 0.0000 -0.0606 -0.0188 0.0000 -0.0472 0.0066 0.0000 0.0000 0.2694 -0.0190 0.0197 0.0000 0.0000 -0.0044 -0.0079 0.0000 0.0000 0.0309 -0.0002 Symmetrie: mz KS: X:O(4) Y:C(5) AX2:C0.149706 AX1:O0.049318 Kappa=1.017235;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridine-3.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridine-3.4-diamine !Degree of planarity (1 is planar): 0.995385. 6-C#6c[#6n1cl]#6c[#6c1n]1n 3.9957 0.0000 0.0236 -0.0351 0.0000 -0.1309 0.0000 0.0000 0.0164 0.0243 0.0000 0.0224 -0.0321 0.0000 0.0000 0.2419 0.0441 0.0206 0.0000 0.0000 -0.0033 0.0005 0.0000 0.0000 -0.0111 0.0020 Symmetrie: mz KS: X:C(2) Y:N(9) AX1:C0.144438 AX2:N0.065946 Kappa=1.017297;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dichloropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dichloropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1cl]#6c[#6n1h]1cl 4.0551 0.0000 0.0500 0.0421 0.0000 -0.1187 0.0000 0.0000 0.0445 -0.0644 0.0000 0.0214 0.0250 0.0000 0.0000 0.2371 -0.0089 0.0231 0.0000 0.0000 0.0067 -0.0004 0.0000 0.0000 -0.0031 -0.0046 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.149765 AX2:C0.141529 Kappa=1.010878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#65c1h]1c 4.0315 0.0000 0.0248 0.0031 0.0000 -0.1455 0.0000 0.0000 0.0187 0.0052 0.0000 0.0250 0.0181 0.0000 0.0000 0.2164 -0.0214 0.0202 0.0000 0.0000 0.0101 0.0049 0.0000 0.0000 0.0062 0.0031 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.150371 AX2:C0.133312 Kappa=1.016144;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#65c1h]1h 3.9854 0.0000 0.0258 0.0128 0.0000 -0.1387 0.0000 0.0000 0.0256 -0.0006 0.0000 0.0231 0.0165 0.0000 0.0000 0.2204 -0.0074 0.0233 0.0000 0.0000 0.0105 -0.0054 0.0000 0.0000 -0.0070 -0.0035 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.155337 AX2:C0.139197 Kappa=1.018514;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methyl-4-phenylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methyl-4-phenylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 0.998722. 6-C#6c[#6n1f]#6c[#65c@6c]1c 4.0428 0.0000 0.0214 0.0059 0.0000 -0.1378 0.0000 0.0000 0.0146 0.0069 0.0000 0.0241 0.0176 0.0000 0.0000 0.2172 -0.0237 0.0215 0.0000 0.0000 0.0074 0.0044 0.0000 0.0000 0.0076 0.0056 Symmetrie: mz KS: X:C(3) Y:C(16) AX1:C0.137751 AX2:C0.133146 Kappa=1.016399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trifluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trifluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6c1f]1f 3.9234 0.0000 0.0599 0.0950 0.0000 -0.0951 0.0000 0.0000 0.0472 -0.0844 0.0000 0.0372 0.0554 0.0000 0.0000 0.2663 -0.0206 0.0306 0.0000 0.0000 0.0079 -0.0077 0.0000 0.0000 -0.0032 -0.0147 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.154962 AX2:C0.146726 Kappa=1.024059;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6c1h]1c 4.0400 0.0000 -0.0128 0.0000 -0.0193 0.0721 0.0188 0.0000 0.1359 0.0000 0.2125 -0.0145 0.0000 -0.1205 0.0000 0.0116 0.0000 0.0051 -0.0006 0.0000 0.0109 0.0000 -0.0118 0.0000 0.0109 0.0000 Symmetrie: my KS: Z:C(8) X:C(2) AX2:C0.141778 AX1:C0.038895 Kappa=1.017409;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-difluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-difluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6c1h]1f 3.9445 0.0000 0.0701 0.0907 0.0000 -0.1123 0.0000 0.0000 0.0693 -0.0904 0.0000 0.0390 0.0508 0.0000 0.0000 0.2654 -0.0009 0.0262 0.0000 0.0000 0.0138 -0.0114 0.0000 0.0000 -0.0168 -0.0165 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.161781 AX2:C0.145642 Kappa=1.020719;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6c1h]1h 3.9645 0.0000 0.0259 0.0142 0.0000 -0.1534 0.0000 0.0000 0.0214 -0.0064 0.0000 0.0212 0.0189 0.0000 0.0000 0.2193 -0.0208 0.0213 0.0000 0.0000 0.0094 -0.0044 0.0000 0.0000 -0.0010 -0.0059 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.154279 AX2:C0.149752 Kappa=1.020045;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridin-3-amine !Degree of planarity (1 is planar): 0.996427. 6-C#6c[#6n1f]#6c[#6c1h]1n 4.0121 0.0000 0.0366 0.0343 0.0000 -0.1612 0.0000 0.0000 0.0324 -0.0241 0.0000 0.0234 0.0211 0.0000 0.0000 0.2461 -0.0299 0.0109 0.0000 0.0000 0.0020 0.0132 0.0000 0.0000 -0.0115 -0.0066 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.146643 AX2:C0.136468 Kappa=1.018169;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6c1h]1o 3.9954 0.0000 -0.0714 0.0083 0.0000 -0.1474 0.0000 0.0000 -0.0671 -0.0269 0.0000 -0.0508 0.0085 0.0000 0.0000 0.2681 -0.0083 0.0168 0.0000 0.0000 -0.0026 -0.0073 0.0000 0.0000 0.0322 -0.0021 Symmetrie: mz KS: X:O(4) Y:C(5) AX2:C0.153954 AX1:O0.043490 Kappa=1.018475;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridine-3.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridine-3.4-diamine !Degree of planarity (1 is planar): 0.995050. 6-C#6c[#6n1f]#6c[#6c1n]1n 4.0300 0.0000 0.0261 -0.0350 0.0000 -0.1224 0.0000 0.0000 0.0128 0.0317 0.0000 0.0227 -0.0366 0.0000 0.0000 0.2399 0.0410 0.0184 0.0000 0.0000 -0.0034 -0.0011 0.0000 0.0000 -0.0118 0.0026 Symmetrie: mz KS: X:C(2) Y:N(9) AX1:C0.149393 AX2:N0.059432 Kappa=1.018866;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-difluoropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-difluoropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1f]#6c[#6n1h]1f 3.9409 0.0000 0.0749 0.0859 0.0000 -0.1103 0.0000 0.0000 0.0625 -0.0880 0.0000 0.0409 0.0512 0.0000 0.0000 0.2657 -0.0140 0.0281 0.0000 0.0000 0.0113 -0.0106 0.0000 0.0000 -0.0154 -0.0140 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.159978 AX2:C0.148105 Kappa=1.021504;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#65c1h]1h 4.0010 0.0000 0.0097 0.0289 0.0000 -0.1632 0.0000 0.0000 0.0118 -0.0171 0.0000 0.0143 0.0219 0.0000 0.0000 0.2263 0.0016 0.0178 0.0000 0.0000 0.0101 -0.0128 0.0000 0.0000 -0.0027 -0.0037 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.149049 AX2:C0.137664 Kappa=1.015971;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 0.998052. 6-C#6c[#6n1h]#6c[#65c@6c]1h 4.0062 0.0000 0.0143 0.0328 0.0000 -0.1483 0.0000 0.0000 0.0127 -0.0184 0.0000 0.0158 0.0189 0.0000 0.0000 0.2291 0.0071 0.0196 0.0000 0.0000 0.0070 -0.0091 0.0000 0.0000 -0.0028 0.0060 Symmetrie: mz KS: X:C(7) Y:C(15) AX1:C0.147785 AX2:C0.136384 Kappa=1.017591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#66c1c]1h 4.0003 0.0000 0.0246 0.0266 0.0000 -0.1607 0.0000 0.0000 0.0202 -0.0201 0.0000 0.0246 0.0171 0.0000 0.0000 0.2286 -0.0036 0.0208 0.0000 0.0000 0.0076 -0.0089 0.0000 0.0000 -0.0032 -0.0039 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.166232 AX2:C0.128919 Kappa=1.017691;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#66c1h]1h 3.9770 0.0000 0.0130 0.0310 0.0000 -0.1689 0.0000 0.0000 -0.0009 -0.0254 0.0000 0.0045 0.0297 0.0000 0.0000 0.2236 -0.0094 0.0211 0.0000 0.0000 0.0034 -0.0109 0.0000 0.0000 0.0049 -0.0078 Symmetrie: mz KS: X:C(5) Y:C(6) AX2:C0.170746 AX1:C0.126556 Kappa=1.019029;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#66c1o]1h 4.0254 0.0000 0.0176 0.0354 0.0000 -0.1308 0.0000 0.0000 0.0095 -0.0229 0.0000 0.0187 0.0193 0.0000 0.0000 0.2234 -0.0093 0.0228 0.0000 0.0000 0.0049 -0.0074 0.0000 0.0000 0.0061 -0.0013 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.165689 AX2:C0.131016 Kappa=1.016975;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1c]1c 4.0673 0.0000 0.0217 0.0196 0.0000 -0.1650 0.0000 0.0000 0.0134 -0.0203 0.0000 0.0174 0.0232 0.0000 0.0000 0.2289 -0.0140 0.0144 0.0000 0.0000 0.0049 -0.0034 0.0000 0.0000 0.0016 0.0024 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.145695 AX2:C0.135832 Kappa=1.015371;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1c]1h 4.0421 0.0000 0.0192 0.0396 0.0000 -0.1576 0.0000 0.0000 0.0182 -0.0242 0.0000 0.0107 0.0239 0.0000 0.0000 0.2350 -0.0011 0.0170 0.0000 0.0000 0.0079 -0.0075 0.0000 0.0000 0.0082 0.0065 Symmetrie: mz KS: X:C(5) Y:C(2) AX2:C0.152708 AX1:C0.145090 Kappa=1.012856;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trichloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trichloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1cl]1h 3.9201 0.0000 0.0358 0.0103 0.0000 -0.1585 0.0000 0.0000 0.0176 0.0004 0.0000 0.0174 0.0157 0.0000 0.0000 0.2202 -0.0137 0.0261 0.0000 0.0000 0.0079 -0.0056 0.0000 0.0000 0.0045 -0.0009 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.156542 AX2:C0.149483 Kappa=1.016413;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trifluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trifluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1f]1h 3.9785 0.0000 0.0364 0.0182 0.0000 -0.1499 0.0000 0.0000 0.0175 0.0004 0.0000 0.0189 0.0144 0.0000 0.0000 0.2170 -0.0208 0.0234 0.0000 0.0000 0.0066 -0.0050 0.0000 0.0000 0.0046 0.0027 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.154828 AX2:C0.152424 Kappa=1.015093;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-ethynyl-1-methylpyrdin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-etynyl-1-methylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1h]1.5c[3c] 4.0457 0.0000 0.0249 0.0196 0.0000 -0.1228 0.0000 0.0000 0.0131 -0.0096 0.0000 0.0245 0.0087 0.0000 0.0000 0.2380 -0.0138 0.0129 0.0000 0.0000 0.0041 -0.0043 0.0000 0.0000 0.0017 -0.0004 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.168316 AX2:C0.110514 Kappa=1.019175;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1h]1c 4.0648 0.0000 0.0085 0.0265 0.0000 -0.1752 0.0000 0.0000 0.0121 -0.0202 0.0000 0.0135 0.0257 0.0000 0.0000 0.2301 -0.0156 0.0135 0.0000 0.0000 0.0006 -0.0076 0.0000 0.0000 0.0002 0.0037 Symmetrie: mz KS: X:C(1) Y:C(5) AX1:C0.145067 AX2:C0.144526 Kappa=1.015015;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1h]1h 4.0025 0.0000 0.0241 0.0278 0.0000 -0.1721 0.0000 0.0000 0.0098 -0.0214 0.0000 0.0147 0.0240 0.0000 0.0000 0.2307 -0.0094 0.0181 0.0000 0.0000 0.0057 -0.0130 0.0000 0.0000 0.0030 0.0009 Symmetrie: mz KS: X:C(5) Y:C(1) AX2:C0.150680 AX1:C0.148798 Kappa=1.017095;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminopyridine !Degree of planarity (1 is planar): 0.996286. 6-C#6c[#6n1h]#6c[#6c1h]1n 4.0630 0.0000 0.0325 0.0426 0.0000 -0.1794 0.0000 0.0000 0.0196 -0.0418 0.0000 0.0167 0.0299 0.0000 0.0000 0.2581 -0.0126 0.0098 0.0000 0.0000 -0.0013 0.0013 0.0000 0.0000 -0.0058 -0.0108 Symmetrie: mz KS: X:C(2) Y:C(3) AX2:C0.143361 AX1:C0.137140 Kappa=1.013542;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1H-pyrazole-4-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1H-pyrazole-4-yl)pyrimidine !Degree of planarity (1 is planar): 0.999971. 6-C#6c[#6n1h]#6c[#6c1h]@5c 4.0447 0.0000 0.0148 0.0333 0.0000 -0.1717 0.0000 0.0000 0.0086 -0.0159 0.0000 0.0119 0.0197 0.0000 0.0000 0.2362 -0.0229 0.0117 0.0000 0.0000 0.0026 -0.0018 0.0000 0.0000 0.0083 0.0105 Symmetrie: mz KS: X:C(7) Y:C(11) AX1:C0.142306 AX2:C0.138151 Kappa=1.017529;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999962. 6-C#6c[#6n1h]#6c[#6c1h]@6c 4.0605 0.0000 0.0120 0.0304 0.0000 -0.1719 0.0000 0.0000 0.0072 -0.0126 0.0000 0.0120 0.0211 0.0000 0.0000 0.2341 -0.0208 0.0110 0.0000 0.0000 0.0017 -0.0044 0.0000 0.0000 0.0063 0.0133 Symmetrie: mz KS: X:C(8) Y:C(12) AX1:C0.143052 AX2:C0.138894 Kappa=1.017400;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4-aminopyridine !Degree of planarity (1 is planar): 0.999978. 6-C#6c[#6n1h]#6c[#6c1n]1h 3.9981 0.0000 0.0011 0.0435 0.0000 -0.1285 0.0000 0.0000 -0.0023 -0.0278 0.0000 0.0066 0.0253 0.0000 0.0000 0.2201 -0.0100 0.0216 0.0000 0.0000 0.0029 -0.0099 0.0000 0.0000 0.0042 -0.0018 Symmetrie: mz KS: X:C(3) Y:C(13) AX2:C0.154921 AX1:C0.140789 Kappa=1.017450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-hydroxy-pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-hydroxy-pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1o]1c 4.0139 0.0000 0.0181 -0.0083 0.0000 -0.1729 0.0000 0.0000 0.0058 0.0148 0.0000 0.0249 0.0157 0.0000 0.0000 0.2281 -0.0223 0.0139 0.0000 0.0000 0.0071 0.0063 0.0000 0.0000 0.0095 0.0079 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.167009 AX2:C0.122860 Kappa=1.019152;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1o]1h 3.9964 0.0000 0.0358 0.0240 0.0000 -0.1416 0.0000 0.0000 0.0201 -0.0116 0.0000 0.0188 0.0186 0.0000 0.0000 0.2218 -0.0112 0.0215 0.0000 0.0000 0.0064 -0.0065 0.0000 0.0000 -0.0009 0.0065 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.150629 AX2:C0.147272 Kappa=1.017520;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methyl(phenyl)amino)pyridine-4-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methyl(phenyl)amino)pyridine-4-thiol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6c1s]1h 3.9746 0.0000 -0.0339 0.0233 0.0000 -0.1290 0.0000 0.0000 -0.0177 -0.0134 0.0000 -0.0221 0.0076 0.0000 0.0000 0.2256 -0.0045 0.0230 0.0000 0.0000 -0.0090 -0.0016 0.0000 0.0000 -0.0074 0.0006 Symmetrie: mz KS: X:H(17) Y:C(4) AX2:C0.153572 AX1:H0.035846 Kappa=1.016428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-3-yl)pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-3-yl)pyridine !Degree of planarity (1 is planar): 0.999647. 6-C#6c[#6n1h]#6c[#6c@5c]1h 3.9770 0.0000 0.0081 0.0373 0.0000 -0.1582 0.0000 0.0000 0.0079 -0.0255 0.0000 0.0101 0.0253 0.0000 0.0000 0.2244 -0.0059 0.0199 0.0000 0.0000 0.0062 -0.0112 0.0000 0.0000 -0.0034 -0.0043 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.152045 AX1:C0.140434 Kappa=1.018727;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.4'-bipyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.4'-bipyridine !Degree of planarity (1 is planar): 0.998968. 6-C#6c[#6n1h]#6c[#6c@6c]1h 3.9840 0.0000 0.0274 0.0276 0.0000 -0.1645 0.0000 0.0000 0.0167 -0.0189 0.0000 0.0154 0.0206 0.0000 0.0000 0.2261 0.0010 0.0207 0.0000 0.0000 0.0068 -0.0082 0.0000 0.0000 0.0004 -0.0021 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.151345 AX2:C0.142146 Kappa=1.018452;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[#6n1h]1h 4.0008 0.0000 0.0000 0.0000 0.0351 0.0633 0.0000 0.0000 -0.1513 0.0000 -0.2140 0.0000 0.0000 -0.1225 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0000 0.0062 0.0000 Symmetrie: mm2 KS: Z:C(7) Y:C(1) AX2:C0.151835 Kappa=1.015874;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-3-aminopyrridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-3-aminopyrridinium !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1h]#6c[1.5n#6c]1h 3.9440 0.0000 -0.0063 0.0320 0.0000 -0.1403 0.0000 0.0000 -0.0141 -0.0157 0.0000 -0.0007 0.0326 0.0000 0.0000 0.2209 -0.0085 0.0205 0.0000 0.0000 0.0010 -0.0081 0.0000 0.0000 0.0035 0.0046 Symmetrie: mz KS: X:C(2) Y:C(10) AX2:C0.180350 AX1:C0.120791 Kappa=1.021210;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-N.N-dimethylquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-N.N-dimethylquinolin-2-amine !Degree of planarity (1 is planar): 0.987740. 6-C#6c[#6n1n]#6c[#66c1h]1cl 4.1106 0.0000 -0.0791 0.0297 0.0000 -0.1013 0.0000 0.0000 -0.1040 -0.0227 0.0000 -0.0341 0.0176 0.0000 0.0000 0.2391 -0.0125 0.0158 0.0000 0.0000 -0.0077 -0.0058 0.0000 0.0000 0.0024 0.0022 Symmetrie: mz KS: X:Cl(1) Y:C(14) AX2:C0.177059 AX1:Cl-0.014852 Kappa=1.007806;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-N.N-dimethylquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-N.N-dimethylquinolin-2-amine !Degree of planarity (1 is planar): 0.996074. 6-C#6c[#6n1n]#6c[#66c1h]1f 3.9869 0.0000 -0.1231 0.0322 0.0000 -0.1020 0.0000 0.0000 -0.1254 -0.0262 0.0000 -0.0657 0.0211 0.0000 0.0000 0.2699 0.0003 0.0230 0.0000 0.0000 -0.0218 -0.0092 0.0000 0.0000 0.0162 -0.0025 Symmetrie: mz KS: X:F(1) Y:C(14) AX2:C0.185349 AX1:F-0.016361 Kappa=1.018685;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-amine !Degree of planarity (1 is planar): 0.999907. 6-C#6c[#6n1n]#6c[#6c1h]1c 4.0630 0.0000 0.0259 0.0136 0.0000 -0.1401 0.0000 0.0000 0.0257 -0.0074 0.0000 0.0230 0.0189 0.0000 0.0000 0.2242 -0.0169 0.0171 0.0000 0.0000 0.0099 -0.0008 0.0000 0.0000 -0.0030 0.0080 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.155236 AX2:C0.125772 Kappa=1.016316;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine-2.6-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine-2.6-diamine !Degree of planarity (1 is planar): 0.999883. 6-C#6c[#6n1n]#6c[#6c1h]1h 4.0080 0.0000 0.0265 0.0216 0.0000 -0.1124 0.0000 0.0000 0.0222 -0.0080 0.0000 0.0178 0.0169 0.0000 0.0000 0.2201 -0.0139 0.0230 0.0000 0.0000 0.0080 -0.0077 0.0000 0.0000 -0.0039 0.0046 Symmetrie: mz KS: X:C(7) Y:C(4) AX1:C0.153677 AX2:C0.138045 Kappa=1.017531;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-diaminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,3-diaminopyridine !Degree of planarity (1 is planar): 0.996380. 6-C#6c[#6n1n]#6c[#6c1h]1n 4.0523 0.0000 0.0388 0.0377 0.0000 -0.1469 0.0000 0.0000 0.0359 -0.0338 0.0000 0.0295 0.0274 0.0000 0.0000 0.2501 -0.0276 0.0136 0.0000 0.0000 0.0056 0.0045 0.0000 0.0000 -0.0111 0.0004 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.155231 AX2:C0.125122 Kappa=1.015424;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridin-3-ol !Degree of planarity (1 is planar): 0.999938. 6-C#6c[#6n1n]#6c[#6c1h]1o 4.0227 0.0000 0.0490 0.0618 0.0000 -0.1365 0.0000 0.0000 0.0573 -0.0558 0.0000 0.0352 0.0451 0.0000 0.0000 0.2723 -0.0116 0.0209 0.0000 0.0000 0.0116 -0.0070 0.0000 0.0000 -0.0033 -0.0230 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.159212 AX2:C0.132781 Kappa=1.016147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methyl(phenyl)amino)pyridine-4-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methyl(phenyl)amino)pyridine-4-thiol !Degree of planarity (1 is planar): 0.999968. 6-C#6c[#6n1n]#6c[#6c1s]1h 3.9662 0.0000 -0.0253 -0.0007 0.0000 -0.1174 0.0000 0.0000 -0.0105 -0.0035 0.0000 -0.0235 0.0019 0.0000 0.0000 0.2202 -0.0027 0.0247 0.0000 0.0000 -0.0084 0.0001 0.0000 0.0000 0.0047 -0.0012 Symmetrie: mz KS: X:H(19) Y:C(1) AX2:C0.151486 AX1:H0.037494 Kappa=1.017753;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6c1h]1c 4.0404 0.0000 0.0263 0.0072 0.0000 -0.1513 0.0000 0.0000 0.0212 0.0010 0.0000 0.0234 0.0182 0.0000 0.0000 0.2234 -0.0243 0.0169 0.0000 0.0000 0.0105 0.0032 0.0000 0.0000 -0.0017 0.0054 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.153952 AX2:C0.134016 Kappa=1.017401;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-hydroxypyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-hydroxypyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6c1h]1h 3.9506 0.0000 0.0104 0.0223 0.0000 -0.1012 0.0000 0.0000 -0.0061 -0.0017 0.0000 0.0167 0.0122 0.0000 0.0000 0.2089 -0.0136 0.0262 0.0000 0.0000 0.0004 -0.0046 0.0000 0.0000 0.0175 -0.0028 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.175810 AX2:C0.124530 Kappa=1.021212;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine-2.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine-2.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6c1h]1o 3.9506 0.0000 -0.0653 0.0241 0.0000 -0.1376 0.0000 0.0000 -0.0649 -0.0339 0.0000 -0.0521 0.0094 0.0000 0.0000 0.2620 -0.0040 0.0140 0.0000 0.0000 -0.0040 -0.0087 0.0000 0.0000 0.0307 0.0009 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.158261 AX1:O0.040146 Kappa=1.017986;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6n1h]1c 4.0681 0.0000 0.0296 0.0126 0.0000 -0.1393 0.0000 0.0000 0.0238 -0.0075 0.0000 0.0239 0.0192 0.0000 0.0000 0.2196 -0.0303 0.0202 0.0000 0.0000 0.0092 0.0003 0.0000 0.0000 0.0042 0.0106 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.154439 AX2:C0.133496 Kappa=1.016632;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6n1h]1h 3.9732 0.0000 0.0374 0.0131 0.0000 -0.1376 0.0000 0.0000 0.0204 -0.0012 0.0000 0.0229 0.0160 0.0000 0.0000 0.2170 -0.0246 0.0231 0.0000 0.0000 0.0074 -0.0029 0.0000 0.0000 -0.0009 0.0040 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.161114 AX2:C0.143693 Kappa=1.018809;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-4.5-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-4.5-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n1o]#6c[#6n1h]1o 3.9976 0.0000 -0.0734 0.0185 0.0000 -0.1362 0.0000 0.0000 -0.0644 -0.0257 0.0000 -0.0518 0.0106 0.0000 0.0000 0.2674 -0.0131 0.0167 0.0000 0.0000 0.0013 -0.0074 0.0000 0.0000 0.0232 -0.0014 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.157237 AX1:O0.042589 Kappa=1.019050;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-3-methylpyridine !Degree of planarity (1 is planar): 0.999492. 6-C#6c[#6n@5c]#6c[#6c1h]1c 4.0607 0.0000 0.0178 0.0244 0.0000 -0.1646 0.0000 0.0000 0.0124 -0.0143 0.0000 0.0147 0.0227 0.0000 0.0000 0.2321 -0.0064 0.0144 0.0000 0.0000 0.0067 -0.0014 0.0000 0.0000 0.0092 0.0118 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.145956 AX2:C0.128171 Kappa=1.015557;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n@5c]#6c[#6c1h]1h 3.9889 0.0000 0.0190 0.0276 0.0000 -0.1625 0.0000 0.0000 0.0213 -0.0167 0.0000 0.0194 0.0228 0.0000 0.0000 0.2267 0.0019 0.0194 0.0000 0.0000 0.0093 -0.0112 0.0000 0.0000 -0.0063 -0.0047 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.155980 AX2:C0.138044 Kappa=1.018216;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n@5n]#6c[#6c1h]1h 3.9889 0.0000 0.0250 0.0178 0.0000 -0.1522 0.0000 0.0000 0.0241 -0.0045 0.0000 0.0221 0.0201 0.0000 0.0000 0.2189 0.0005 0.0205 0.0000 0.0000 0.0096 -0.0100 0.0000 0.0000 -0.0041 -0.0085 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.155883 AX2:C0.139553 Kappa=1.018109;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-1-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-1-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n@5n]#6c[#6n1h]1h 3.9751 0.0000 0.0324 0.0118 0.0000 -0.1471 0.0000 0.0000 0.0233 -0.0043 0.0000 0.0228 0.0189 0.0000 0.0000 0.2161 -0.0092 0.0220 0.0000 0.0000 0.0072 -0.0068 0.0000 0.0000 -0.0026 -0.0064 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.158085 Kappa=1.020209;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(furan-3-yl)-6-(1H-pyrrol-1-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(furan-3-yl)-6-(1H-pyrrol-1-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6n@5n]#6c[#6n@5c]1h 3.9943 0.0000 0.0264 0.0159 0.0000 -0.1360 0.0000 0.0000 0.0198 -0.0087 0.0000 0.0186 0.0203 0.0000 0.0000 0.2163 -0.0090 0.0237 0.0000 0.0000 0.0061 -0.0077 0.0000 0.0000 0.0012 -0.0107 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.148583 AX2:C0.144393 Kappa=1.017472;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylquinoline !Degree of planarity (1 is planar): 0.998897. 6-C#6c[#6n@6c]#6c[#66c1h]1h 3.9935 0.0000 0.0310 0.0260 0.0000 -0.1653 0.0000 0.0000 0.0251 -0.0106 0.0000 0.0272 0.0165 0.0000 0.0000 0.2327 -0.0004 0.0195 0.0000 0.0000 0.0095 -0.0088 0.0000 0.0000 0.0007 0.0065 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.173858 AX2:C0.115916 Kappa=1.018527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpyridine !Degree of planarity (1 is planar): 0.999187. 6-C#6c[#6n@6c]#6c[#6c1h]1h 3.9858 0.0000 0.0177 0.0295 0.0000 -0.1668 0.0000 0.0000 0.0177 -0.0165 0.0000 0.0151 0.0224 0.0000 0.0000 0.2279 0.0038 0.0212 0.0000 0.0000 0.0050 -0.0103 0.0000 0.0000 -0.0060 0.0000 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.153855 AX2:C0.138920 Kappa=1.018918;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-diphenylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-diphenylpyrimidine !Degree of planarity (1 is planar): 0.999019. 6-C#6c[#6n@6c]#6c[#6n1h]1h 3.9926 0.0000 0.0236 0.0265 0.0000 -0.1572 0.0000 0.0000 0.0153 -0.0159 0.0000 0.0164 0.0205 0.0000 0.0000 0.2252 -0.0101 0.0206 0.0000 0.0000 0.0048 -0.0071 0.0000 0.0000 -0.0016 0.0011 Symmetrie: mz KS: X:C(17) Y:C(1) AX1:C0.155500 AX2:C0.141839 Kappa=1.019086;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(6-aminopyridin-2-yl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(6-aminopyridin-2-yl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.997611. 6-C#6c[#6n@6n]#6c[#6c1h]1h 4.0016 0.0000 0.0117 0.0277 0.0000 -0.1299 0.0000 0.0000 -0.0035 -0.0132 0.0000 0.0109 0.0203 0.0000 0.0000 0.2215 -0.0219 0.0232 0.0000 0.0000 0.0024 -0.0100 0.0000 0.0000 0.0065 0.0022 Symmetrie: mz KS: X:C(4) Y:C(13) AX1:C0.147741 AX2:C0.147276 Kappa=1.016467;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1c]#6c[#6c1h]1h 3.9981 0.0000 0.0361 0.0078 0.0000 -0.1290 0.0000 0.0000 0.0192 -0.0085 0.0000 0.0301 0.0078 0.0000 0.0000 0.2188 -0.0060 0.0248 0.0000 0.0000 0.0062 -0.0066 0.0000 0.0000 0.0077 -0.0084 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.187091 AX2:C0.114761 Kappa=1.017531;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-6-methyl-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-6-methyl-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1c]#6c[#6c1o]1h 3.9390 0.0000 0.0368 0.0018 0.0000 -0.1118 0.0000 0.0000 0.0278 -0.0030 0.0000 0.0350 0.0032 0.0000 0.0000 0.2138 0.0000 0.0272 0.0000 0.0000 0.0075 0.0001 0.0000 0.0000 -0.0102 -0.0021 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.189314 AX2:C0.113472 Kappa=1.022939;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#66c1h]1h 4.0138 0.0000 0.0478 0.0104 0.0000 -0.1489 0.0000 0.0000 0.0284 -0.0109 0.0000 0.0403 0.0028 0.0000 0.0000 0.2301 0.0042 0.0177 0.0000 0.0000 0.0111 -0.0111 0.0000 0.0000 0.0055 0.0035 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.204524 AX2:C0.091735 Kappa=1.015884;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-4H-pyran-4-ylidene-malononitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-4H-pyran-4-ylidene-malononitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c1.5c]1h 3.9832 0.0000 0.0366 0.0010 0.0000 -0.1578 0.0000 0.0000 0.0233 -0.0027 0.0000 0.0380 0.0100 0.0000 0.0000 0.2236 0.0100 0.0184 0.0000 0.0000 0.0091 -0.0065 0.0000 0.0000 0.0015 -0.0058 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.197118 AX2:C0.100054 Kappa=1.019018;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dichloro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dichloro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c1cl]1h 3.9441 0.0000 0.0493 -0.0062 0.0000 -0.1363 0.0000 0.0000 0.0280 0.0090 0.0000 0.0354 0.0040 0.0000 0.0000 0.2277 -0.0130 0.0250 0.0000 0.0000 0.0110 -0.0046 0.0000 0.0000 0.0030 -0.0019 Symmetrie: mz KS: X:C(8) Y:C(5) AX1:C0.196846 AX2:C0.111327 Kappa=1.018222;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-difluoro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-difluoro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c1f]1h 4.0022 0.0000 0.0506 0.0037 0.0000 -0.1343 0.0000 0.0000 0.0265 0.0071 0.0000 0.0354 0.0014 0.0000 0.0000 0.2214 -0.0222 0.0224 0.0000 0.0000 0.0099 -0.0039 0.0000 0.0000 0.0107 0.0033 Symmetrie: mz KS: X:C(8) Y:C(5) AX1:C0.195451 AX2:C0.117085 Kappa=1.015700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c1h]1h 4.0285 0.0000 0.0409 0.0124 0.0000 -0.1430 0.0000 0.0000 0.0211 -0.0064 0.0000 0.0318 0.0084 0.0000 0.0000 0.2311 -0.0101 0.0188 0.0000 0.0000 0.0084 -0.0084 0.0000 0.0000 0.0106 0.0046 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.193309 AX2:C0.111923 Kappa=1.015887;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c1o]1h 3.9648 0.0000 0.0401 -0.0015 0.0000 -0.1257 0.0000 0.0000 0.0309 0.0007 0.0000 0.0383 0.0039 0.0000 0.0000 0.2196 -0.0032 0.0244 0.0000 0.0000 0.0102 -0.0003 0.0000 0.0000 -0.0082 0.0017 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.195188 AX2:C0.110549 Kappa=1.021601;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.5-dimethyl-4-[4H-pyran-4-ylidene]-4H-pyrazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.5-dimethyl-4-[4H-pyran-4-ylidene]-4H-pyrazole !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[#6c@5c]1h 3.9971 0.0000 0.0361 0.0017 0.0000 -0.1617 0.0000 0.0000 0.0206 -0.0044 0.0000 0.0381 0.0128 0.0000 0.0000 0.2263 0.0228 0.0197 0.0000 0.0000 0.0109 -0.0081 0.0000 0.0000 0.0036 -0.0124 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.197640 AX2:C0.091846 Kappa=1.018235;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran !Degree of planarity (1 is planar): 0.999357. 6-C#6c[#6o1h]#6c[#6c@7c]1h 4.0057 0.0000 0.0426 0.0082 0.0000 -0.1556 0.0000 0.0000 0.0274 -0.0140 0.0000 0.0411 0.0075 0.0000 0.0000 0.2233 0.0242 0.0178 0.0000 0.0000 0.0127 -0.0099 0.0000 0.0000 0.0024 -0.0101 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.201189 AX2:C0.084747 Kappa=1.017265;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6o1h]#6c[1.5n#6c]1h 3.9768 0.0000 0.0380 -0.0026 0.0000 -0.1481 0.0000 0.0000 0.0219 0.0035 0.0000 0.0331 0.0129 0.0000 0.0000 0.2222 0.0082 0.0209 0.0000 0.0000 0.0085 -0.0052 0.0000 0.0000 -0.0015 -0.0024 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.190345 AX2:C0.106893 Kappa=1.018374;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[#6s1h]#6c[#66c1h]1h 3.9687 0.0000 0.0262 0.0143 0.0000 -0.1532 0.0000 0.0000 0.0221 -0.0154 0.0000 0.0306 0.0111 0.0000 0.0000 0.2290 0.0166 0.0197 0.0000 0.0000 0.0098 -0.0084 0.0000 0.0000 -0.0024 0.0025 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.188510 AX2:C0.114798 Kappa=1.015014;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-aminoquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-aminoquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#66c]#6c[#6c1h]1h 4.0122 0.0000 0.0041 0.0316 0.0000 -0.1215 0.0000 0.0000 -0.0022 -0.0263 0.0000 0.0079 0.0270 0.0000 0.0000 0.2247 0.0073 0.0225 0.0000 0.0000 0.0060 -0.0119 0.0000 0.0000 0.0017 -0.0081 Symmetrie: mz KS: X:C(10) Y:C(8) AX2:C0.153734 AX1:C0.136541 Kappa=1.016861;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloronaphthalen-2-amine !Degree of planarity (1 is planar): 0.999956. 6-C#6c[1.5n#6c]#6c[#66c1h]1cl 4.1145 0.0000 -0.0837 -0.0316 0.0000 -0.0976 0.0000 0.0000 -0.1068 0.0303 0.0000 -0.0337 -0.0192 0.0000 0.0000 0.2401 -0.0046 0.0168 0.0000 0.0000 -0.0097 0.0070 0.0000 0.0000 0.0032 0.0041 Symmetrie: mz KS: X:Cl(1) Y:C(3) AX2:C0.112623 AX1:Cl-0.015611 Kappa=1.006236;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#6c]#6c[#66c1h]1h 3.9718 0.0000 0.0408 0.0129 0.0000 -0.1475 0.0000 0.0000 0.0330 -0.0043 0.0000 0.0291 0.0141 0.0000 0.0000 0.2226 0.0084 0.0213 0.0000 0.0000 0.0094 -0.0094 0.0000 0.0000 -0.0049 -0.0071 Symmetrie: mz KS: X:C(12) Y:C(4) AX1:C0.178071 AX2:C0.116756 Kappa=1.020743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-methylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-methylbenzenamine !Degree of planarity (1 is planar): 0.999936. 6-C#6c[1.5n#6c]#6c[#6c1c]1.5c[3c] 4.0285 0.0000 0.0280 0.0291 0.0000 -0.1094 0.0000 0.0000 0.0221 -0.0102 0.0000 0.0138 0.0137 0.0000 0.0000 0.2290 -0.0039 0.0109 0.0000 0.0000 -0.0005 0.0030 0.0000 0.0000 -0.0015 0.0132 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.128631 AX2:C0.123841 Kappa=1.021130;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-methylbenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-methylbenzonitrile !Degree of planarity (1 is planar): 0.999920. 6-C#6c[1.5n#6c]#6c[#6c1c]1.5c[3n] 4.0548 0.0000 0.0262 0.0285 0.0000 -0.0940 0.0000 0.0000 0.0314 -0.0243 0.0000 0.0156 0.0156 0.0000 0.0000 0.2319 -0.0006 0.0141 0.0000 0.0000 0.0027 -0.0056 0.0000 0.0000 -0.0155 -0.0048 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.129701 AX2:C0.124806 Kappa=1.020233;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-methylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-methylbenzenesulfonamide !Degree of planarity (1 is planar): 0.999307. 6-C#6c[1.5n#6c]#6c[#6c1c]1s[2o2o1n] 4.0132 0.0000 0.0401 0.0504 0.0000 -0.0530 0.0000 0.0000 0.0459 -0.0585 0.0000 0.0014 0.0058 0.0000 0.0000 0.2029 0.0059 0.0111 0.0000 0.0000 0.0090 -0.0034 0.0000 0.0000 -0.0077 -0.0027 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.120333 AX2:C0.117804 Kappa=1.016628;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-chlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-chlorobenzenamine !Degree of planarity (1 is planar): 0.999942. 6-C#6c[1.5n#6c]#6c[#6c1cl]1.5c[3c] 3.9800 0.0000 0.0072 0.0253 0.0000 -0.1072 0.0000 0.0000 0.0119 -0.0052 0.0000 0.0134 0.0164 0.0000 0.0000 0.2286 -0.0240 0.0189 0.0000 0.0000 -0.0045 -0.0031 0.0000 0.0000 -0.0120 0.0055 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.135232 AX2:C0.120517 Kappa=1.020313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-chlorobenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-chlorobenzonitrile !Degree of planarity (1 is planar): 0.999935. 6-C#6c[1.5n#6c]#6c[#6c1cl]1.5c[3n] 4.0044 0.0000 0.0068 0.0298 0.0000 -0.0914 0.0000 0.0000 0.0197 -0.0144 0.0000 0.0131 0.0156 0.0000 0.0000 0.2295 -0.0192 0.0202 0.0000 0.0000 -0.0053 -0.0060 0.0000 0.0000 -0.0222 0.0048 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.135947 AX2:C0.121769 Kappa=1.020025;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dichlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dichlorobenzenamine !Degree of planarity (1 is planar): 0.999959. 6-C#6c[1.5n#6c]#6c[#6c1cl]1cl 4.0656 0.0000 0.0302 0.0597 0.0000 -0.0782 0.0000 0.0000 0.0469 -0.0752 0.0000 0.0186 0.0269 0.0000 0.0000 0.2308 -0.0079 0.0232 0.0000 0.0000 0.0012 -0.0071 0.0000 0.0000 -0.0067 -0.0044 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.144942 AX2:C0.132659 Kappa=1.009929;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynyl-3-fluorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynyl-3-fluorobenzenamine !Degree of planarity (1 is planar): 0.999936. 6-C#6c[1.5n#6c]#6c[#6c1f]1.5c[3c] 4.0162 0.0000 0.0133 0.0238 0.0000 -0.1043 0.0000 0.0000 0.0106 -0.0100 0.0000 0.0138 0.0184 0.0000 0.0000 0.2272 -0.0220 0.0161 0.0000 0.0000 -0.0032 -0.0015 0.0000 0.0000 -0.0104 0.0033 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.141517 AX2:C0.121966 Kappa=1.022430;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-fluorobenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-fluorobenzonitrile !Degree of planarity (1 is planar): 0.999929. 6-C#6c[1.5n#6c]#6c[#6c1f]1.5c[3n] 4.0420 0.0000 0.0138 0.0271 0.0000 -0.0891 0.0000 0.0000 0.0181 -0.0182 0.0000 0.0139 0.0173 0.0000 0.0000 0.2283 -0.0190 0.0174 0.0000 0.0000 -0.0035 -0.0045 0.0000 0.0000 -0.0191 0.0007 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.141490 AX2:C0.122429 Kappa=1.022056;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylbenzeneamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylbenzeneamine !Degree of planarity (1 is planar): 0.999934. 6-C#6c[1.5n#6c]#6c[#6c1h]1.5c[3c] 4.0333 0.0000 0.0279 0.0242 0.0000 -0.1207 0.0000 0.0000 0.0261 -0.0128 0.0000 0.0158 0.0171 0.0000 0.0000 0.2332 -0.0063 0.0120 0.0000 0.0000 0.0033 -0.0039 0.0000 0.0000 -0.0126 0.0031 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.137914 AX2:C0.123901 Kappa=1.019940;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminobenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminobenzonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#6c]#6c[#6c1h]1.5c[3n] 4.0577 0.0000 0.0324 0.0320 0.0000 -0.1036 0.0000 0.0000 0.0321 -0.0159 0.0000 0.0147 0.0124 0.0000 0.0000 0.2322 -0.0056 0.0102 0.0000 0.0000 -0.0005 -0.0015 0.0000 0.0000 -0.0065 0.0149 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.138555 AX2:C0.123503 Kappa=1.020303;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dichlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dichlorobenzenamine !Degree of planarity (1 is planar): 0.999983. 6-C#6c[1.5n#6c]#6c[#6c1h]1cl 4.1141 0.0000 0.0552 0.0618 0.0000 -0.0890 0.0000 0.0000 0.0701 -0.0794 0.0000 0.0203 0.0254 0.0000 0.0000 0.2327 0.0160 0.0170 0.0000 0.0000 0.0088 -0.0082 0.0000 0.0000 -0.0060 -0.0022 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.155224 AX2:C0.132867 Kappa=1.005605;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylaniline !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#6c]#6c[#6c1h]1h 3.9953 0.0000 0.0308 0.0232 0.0000 -0.1344 0.0000 0.0000 0.0234 -0.0120 0.0000 0.0188 0.0193 0.0000 0.0000 0.2238 0.0017 0.0210 0.0000 0.0000 0.0071 -0.0116 0.0000 0.0000 -0.0066 0.0028 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.148708 AX2:C0.135747 Kappa=1.017558;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrobenzenamine !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#6c]#6c[#6c1h]1n 3.9260 0.0000 0.0679 0.0764 0.0000 -0.0608 0.0000 0.0000 0.0674 -0.0750 0.0000 0.0082 0.0142 0.0000 0.0000 0.2058 0.0121 0.0203 0.0000 0.0000 0.0105 -0.0111 0.0000 0.0000 0.0068 0.0146 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.138780 AX2:C0.120504 Kappa=1.023338;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrosobenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrosobenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5n#6c]#6c[#6c1h]1o 4.0157 0.0000 0.0427 0.0478 0.0000 -0.1997 0.0000 0.0000 0.0505 -0.0334 0.0000 0.0300 0.0273 0.0000 0.0000 0.2910 -0.0103 0.0122 0.0000 0.0000 0.0113 -0.0034 0.0000 0.0000 -0.0089 -0.0155 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.150470 AX2:C0.109867 Kappa=1.015744;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:05 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminobenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminobenzenesulfonamide !Degree of planarity (1 is planar): 0.999971. 6-C#6c[1.5n#6c]#6c[#6c1h]1s[2o2o1n] 4.0298 0.0000 0.0447 0.0439 0.0000 -0.0802 0.0000 0.0000 0.0511 -0.0566 0.0000 0.0107 0.0051 0.0000 0.0000 0.2067 0.0133 0.0134 0.0000 0.0000 0.0038 -0.0098 0.0000 0.0000 -0.0018 -0.0114 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.144429 AX2:C0.126557 Kappa=1.014935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:05 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-hydroxybenzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-hydroxybenzonitrile !Degree of planarity (1 is planar): 0.999948. 6-C#6c[1.5n#6c]#6c[#6c1o]1.5c[3n] 4.0573 0.0000 0.0219 0.0278 0.0000 -0.0738 0.0000 0.0000 0.0153 -0.0281 0.0000 0.0104 0.0157 0.0000 0.0000 0.2270 0.0074 0.0171 0.0000 0.0000 0.0033 -0.0040 0.0000 0.0000 0.0018 -0.0068 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.129312 AX2:C0.123512 Kappa=1.021568;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-hydroxybenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-hydroxybenzenesulfonamide !Degree of planarity (1 is planar): 0.977228. 6-C#6c[1.5n#6c]#6c[#6c1o]1s[2o2o1n] 4.0271 0.0000 0.0353 0.0502 0.0000 -0.0329 0.0000 0.0000 0.0341 -0.0592 0.0000 -0.0016 0.0012 0.0000 0.0000 0.2011 0.0024 0.0131 0.0000 0.0000 0.0027 -0.0003 0.0000 0.0000 -0.0061 0.0000 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.117961 AX2:C0.114030 Kappa=1.017473;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-amino-2.3-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-amino-2.3-diphenylbenzene !Degree of planarity (1 is planar): 0.996902. 6-C#6c[1.5n#6c]#6c[#6c@6c]@6c 4.0847 0.0000 0.0159 0.0083 0.0000 -0.0550 0.0000 0.0000 0.0219 -0.0094 0.0000 0.0161 0.0169 0.0000 0.0000 0.1784 -0.0069 0.0256 0.0000 0.0000 0.0062 -0.0081 0.0000 0.0000 -0.0017 0.0115 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.130918 AX2:C0.116245 Kappa=1.016766;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylbenzene-1.3-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylbenzene-1.3-diamine !Degree of planarity (1 is planar): 0.999803. 6-C#6c[1.5n#6c]#6c[1.5n#6c]1.5c[3c] 4.0291 0.0000 0.0145 0.0251 0.0000 -0.0834 0.0000 0.0000 0.0107 -0.0169 0.0000 0.0105 0.0172 0.0000 0.0000 0.2263 0.0002 0.0150 0.0000 0.0000 0.0011 -0.0026 0.0000 0.0000 0.0011 -0.0044 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.124248 AX2:C0.124238 Kappa=1.021540;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-thione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5s#6c]#6c[#6o1h]1h 3.9828 0.0000 0.0338 0.0043 0.0000 -0.1618 0.0000 0.0000 0.0206 -0.0068 0.0000 0.0348 0.0109 0.0000 0.0000 0.2261 0.0135 0.0218 0.0000 0.0000 0.0114 -0.0080 0.0000 0.0000 0.0048 -0.0133 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.195827 AX2:C0.094850 Kappa=1.012651;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-thioxo-3.4-dihydropyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-thioxo-3.4-dihydropyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5s#6n]#6c[#6n1h]1h 3.9426 0.0000 0.0322 -0.0080 0.0000 -0.1316 0.0000 0.0000 0.0221 0.0108 0.0000 0.0350 0.0083 0.0000 0.0000 0.2208 -0.0003 0.0250 0.0000 0.0000 0.0137 -0.0057 0.0000 0.0000 0.0000 -0.0110 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.191616 AX2:C0.100905 Kappa=1.017711;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-chromene-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-chromene-2-thione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[1.5s#6o]#6c[#66c1h]1h 3.9364 0.0000 0.0425 -0.0006 0.0000 -0.1649 0.0000 0.0000 0.0404 0.0095 0.0000 0.0364 0.0090 0.0000 0.0000 0.2264 0.0038 0.0217 0.0000 0.0000 0.0140 -0.0043 0.0000 0.0000 -0.0081 -0.0043 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.188574 AX2:C0.100460 Kappa=1.018365;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2c#6c]#6c[#66c1h]1o 3.9947 0.0000 -0.0762 0.0350 0.0000 -0.1607 0.0000 0.0000 -0.0735 -0.0398 0.0000 -0.0517 0.0329 0.0000 0.0000 0.2585 0.0512 0.0125 0.0000 0.0000 -0.0089 -0.0174 0.0000 0.0000 0.0423 -0.0235 Symmetrie: mz KS: X:O(4) Y:C(5) AX2:C0.190709 AX1:O0.039915 Kappa=1.016621;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#66c]#6c[#6n1h]1c 4.0874 0.0000 0.0178 0.0092 0.0000 -0.1426 0.0000 0.0000 0.0189 -0.0047 0.0000 0.0355 0.0135 0.0000 0.0000 0.2278 -0.0031 0.0168 0.0000 0.0000 0.0105 0.0058 0.0000 0.0000 -0.0013 -0.0040 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.184067 AX2:C0.078220 Kappa=1.016209;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#66c]#6c[#6n1h]1h 3.9940 0.0000 0.0066 0.0280 0.0000 -0.1345 0.0000 0.0000 -0.0011 -0.0224 0.0000 -0.0070 0.0352 0.0000 0.0000 0.2215 0.0043 0.0225 0.0000 0.0000 -0.0017 -0.0084 0.0000 0.0000 -0.0087 -0.0057 Symmetrie: mz KS: X:C(7) Y:C(9) AX2:C0.186917 AX1:C0.086526 Kappa=1.020550;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#66c]#6c[#6o1h]1c 4.0959 0.0000 0.0269 0.0043 0.0000 -0.1527 0.0000 0.0000 0.0239 -0.0050 0.0000 0.0389 0.0117 0.0000 0.0000 0.2278 -0.0035 0.0167 0.0000 0.0000 0.0123 0.0068 0.0000 0.0000 -0.0038 -0.0046 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.194647 AX2:C0.073458 Kappa=1.016047;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#66c]#6c[#6o1h]1h 4.0075 0.0000 -0.0051 0.0351 0.0000 -0.1446 0.0000 0.0000 -0.0028 -0.0257 0.0000 -0.0112 0.0373 0.0000 0.0000 0.2209 0.0049 0.0225 0.0000 0.0000 -0.0044 -0.0085 0.0000 0.0000 -0.0094 -0.0006 Symmetrie: mz KS: X:C(8) Y:C(12) AX2:C0.198243 AX1:C0.081721 Kappa=1.018490;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999973. 6-C#6c[2o#66c]#6c[#6o1h]@6c 4.0609 0.0000 0.0257 0.0016 0.0000 -0.1439 0.0000 0.0000 0.0171 -0.0012 0.0000 0.0361 0.0123 0.0000 0.0000 0.2265 -0.0016 0.0168 0.0000 0.0000 0.0088 0.0038 0.0000 0.0000 0.0040 -0.0063 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.188712 AX2:C0.065373 Kappa=1.021361;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999446. 6-C#6c[2o#66c]#6c[#6o@6c]1h 3.9945 0.0000 0.0213 0.0175 0.0000 -0.1361 0.0000 0.0000 0.0203 -0.0121 0.0000 0.0334 0.0128 0.0000 0.0000 0.2175 0.0140 0.0242 0.0000 0.0000 0.0075 -0.0009 0.0000 0.0000 -0.0020 -0.0165 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.186912 AX2:C0.087867 Kappa=1.020943;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999719. 6-C#6c[2o#66c]#6c[#6o@6c]1o 4.0075 0.0000 -0.0664 0.0126 0.0000 -0.1330 0.0000 0.0000 -0.0549 -0.0113 0.0000 -0.0581 0.0243 0.0000 0.0000 0.2586 0.0442 0.0233 0.0000 0.0000 0.0002 -0.0109 0.0000 0.0000 0.0405 -0.0065 Symmetrie: mz KS: X:O(1) Y:C(3) AX2:C0.179870 AX1:O0.042230 Kappa=1.020038;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-7-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#66c1h]1h 3.9719 0.0000 0.0333 0.0180 0.0000 -0.1799 0.0000 0.0000 0.0378 -0.0030 0.0000 0.0414 0.0111 0.0000 0.0000 0.2214 0.0087 0.0214 0.0000 0.0000 0.0135 -0.0027 0.0000 0.0000 -0.0084 -0.0094 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.192442 AX2:C0.063906 Kappa=1.018852;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethylidene-4-hydroxynaphthalen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethylidene-4-hydroxynaphthalen-2-one !Degree of planarity (1 is planar): 0.987624. 6-C#6c[2o#6c]#6c[#66c1o]1.5c[1c1h] 4.0376 0.0000 0.0000 0.0000 0.0352 0.1073 0.0000 0.0000 -0.1034 0.0000 0.1570 0.0000 0.0000 0.1557 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0192 0.0000 Symmetrie: mm2 KS: Z:C(13) Y:C(2) AX1:C0.183037 AX2:C0.027301 Kappa=1.018947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dichlorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dichlorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1cl]1cl 4.0586 0.0000 0.0342 0.0428 0.0000 -0.1133 0.0000 0.0000 0.0571 -0.0478 0.0000 0.0391 0.0134 0.0000 0.0000 0.2304 -0.0185 0.0253 0.0000 0.0000 0.0106 0.0049 0.0000 0.0000 -0.0097 -0.0111 Symmetrie: mz KS: X:C(5) Y:C(9) AX1:C0.187735 AX2:C0.054293 Kappa=1.012042;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-difluorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-difluorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1f]1f 3.9431 0.0000 0.0682 0.0855 0.0000 -0.1035 0.0000 0.0000 0.0639 -0.0775 0.0000 0.0591 0.0446 0.0000 0.0000 0.2627 -0.0126 0.0310 0.0000 0.0000 0.0190 -0.0041 0.0000 0.0000 -0.0162 -0.0273 Symmetrie: mz KS: X:C(5) Y:C(9) AX1:C0.194892 AX2:C0.069550 Kappa=1.023850;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylaminoethylidene-cyclohexa-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylaminoethylidene-cyclohexa-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1.5c[1.5n1c] 4.0760 0.0000 0.0060 -0.0108 0.0000 -0.1114 0.0000 0.0000 0.0140 0.0090 0.0000 0.0034 0.0075 0.0000 0.0000 0.2193 0.0138 0.0205 0.0000 0.0000 0.0008 0.0006 0.0000 0.0000 -0.0024 -0.0002 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.117596 AX2:C0.117044 Kappa=1.015807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)-6-methylphenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)-6-methylphenolate_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1.5c[1.5n1h] 4.1296 0.0000 0.0076 -0.0143 0.0000 -0.1146 0.0000 0.0000 0.0129 0.0069 0.0000 0.0084 -0.0060 0.0000 0.0000 0.2212 0.0029 0.0202 0.0000 0.0000 0.0025 0.0049 0.0000 0.0000 0.0017 0.0002 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.137899 AX2:C0.085928 Kappa=1.012315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1c 4.1166 0.0000 0.0053 -0.0073 0.0000 -0.1265 0.0000 0.0000 0.0085 0.0075 0.0000 0.0143 -0.0063 0.0000 0.0000 0.2220 -0.0066 0.0191 0.0000 0.0000 0.0070 0.0017 0.0000 0.0000 -0.0048 0.0054 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.139055 AX2:C0.084167 Kappa=1.013296;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1cl 4.1194 0.0000 0.0568 0.0429 0.0000 -0.1302 0.0000 0.0000 0.0794 -0.0552 0.0000 0.0476 0.0099 0.0000 0.0000 0.2333 -0.0012 0.0181 0.0000 0.0000 0.0208 0.0028 0.0000 0.0000 -0.0175 -0.0076 Symmetrie: mz KS: X:C(5) Y:C(8) AX1:C0.195291 AX2:C0.052819 Kappa=1.006282;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1f 3.9732 0.0000 0.0846 0.0820 0.0000 -0.1294 0.0000 0.0000 0.0892 -0.0800 0.0000 0.0647 0.0357 0.0000 0.0000 0.2612 0.0045 0.0247 0.0000 0.0000 0.0285 -0.0083 0.0000 0.0000 -0.0281 -0.0242 Symmetrie: mz KS: X:C(5) Y:C(8) AX1:C0.200628 AX2:C0.059076 Kappa=1.018454;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.4-benzoquinone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.4-benzoquinone (1.4-benzochinon) (cyclohexa-2,5-diene-1,4-dione) !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6c1h]1h 3.9747 0.0000 -0.0148 0.0440 0.0000 -0.1856 0.0000 0.0000 -0.0281 -0.0403 0.0000 -0.0199 0.0446 0.0000 0.0000 0.2208 0.0176 0.0222 0.0000 0.0000 -0.0066 -0.0147 0.0000 0.0000 0.0040 -0.0117 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.203382 AX1:C0.056800 Kappa=1.016238;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.6-dinitrophenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4,6-dinitrophenolate !Degree of planarity (1 is planar): 0.999508. 6-C#6c[2o#6c]#6c[#6c1h]1n 3.8847 0.0000 0.0434 0.1000 0.0000 -0.0592 0.0000 0.0000 0.0514 -0.0979 0.0000 -0.0048 0.0191 0.0000 0.0000 0.2028 0.0145 0.0210 0.0000 0.0000 -0.0004 -0.0068 0.0000 0.0000 -0.0049 -0.0002 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.156470 AX1:C0.063704 Kappa=1.021809;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6n1c]1h 4.0098 0.0000 0.0200 0.0190 0.0000 -0.1388 0.0000 0.0000 0.0190 -0.0128 0.0000 0.0346 0.0135 0.0000 0.0000 0.2202 0.0167 0.0251 0.0000 0.0000 0.0078 -0.0042 0.0000 0.0000 0.0013 -0.0164 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.183979 AX2:C0.079529 Kappa=1.017576;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6n1h]1h 4.0074 0.0000 0.0050 0.0281 0.0000 -0.1493 0.0000 0.0000 -0.0015 -0.0227 0.0000 -0.0070 0.0376 0.0000 0.0000 0.2223 0.0064 0.0230 0.0000 0.0000 -0.0003 -0.0099 0.0000 0.0000 -0.0117 -0.0060 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.188626 AX1:C0.077143 Kappa=1.017902;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6o1c]1h 4.0194 0.0000 -0.0007 0.0308 0.0000 -0.1434 0.0000 0.0000 0.0015 -0.0253 0.0000 -0.0101 0.0374 0.0000 0.0000 0.2206 0.0098 0.0256 0.0000 0.0000 -0.0010 -0.0088 0.0000 0.0000 -0.0124 -0.0097 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.194070 AX1:C0.078751 Kappa=1.016503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-one (gamma-pyrone) !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6o1h]1h 4.0067 0.0000 -0.0042 0.0312 0.0000 -0.1548 0.0000 0.0000 -0.0014 -0.0255 0.0000 -0.0116 0.0384 0.0000 0.0000 0.2189 0.0047 0.0237 0.0000 0.0000 -0.0031 -0.0096 0.0000 0.0000 -0.0101 -0.0046 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.199522 AX1:C0.075160 Kappa=1.016405;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-pyran-4-one !Degree of planarity (1 is planar): 0.999975. 6-C#6c[2o#6c]#6c[#6o1h]@6c 4.0558 0.0000 -0.0109 0.0209 0.0000 -0.1546 0.0000 0.0000 -0.0099 -0.0155 0.0000 -0.0075 0.0378 0.0000 0.0000 0.2243 -0.0156 0.0164 0.0000 0.0000 -0.0077 -0.0043 0.0000 0.0000 -0.0072 -0.0040 Symmetrie: mz KS: X:C(2) Y:C(6) AX2:C0.189429 AX1:C0.058190 Kappa=1.020741;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxy-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6c]#6c[#6o1o]1h 4.0192 0.0000 0.0131 0.0281 0.0000 -0.1147 0.0000 0.0000 0.0052 -0.0060 0.0000 0.0292 0.0135 0.0000 0.0000 0.2207 0.0061 0.0274 0.0000 0.0000 0.0021 -0.0011 0.0000 0.0000 0.0094 -0.0072 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.193162 AX2:C0.086154 Kappa=1.017217;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-imidazo[4.5]pyridin-5-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-imidazo[4.5]pyridin-5-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#65c1h]1h 3.9594 0.0000 -0.0064 0.0319 0.0000 -0.1389 0.0000 0.0000 -0.0142 -0.0306 0.0000 -0.0123 0.0312 0.0000 0.0000 0.2108 0.0285 0.0207 0.0000 0.0000 -0.0031 -0.0081 0.0000 0.0000 -0.0013 -0.0087 Symmetrie: mz KS: X:C(3) Y:C(9) AX2:C0.177528 AX1:C0.082583 Kappa=1.015509;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylquinolin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylquinolin-2-1H-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#66c1h]1c 4.0513 0.0000 0.0368 -0.0040 0.0000 -0.1619 0.0000 0.0000 0.0421 0.0096 0.0000 0.0405 0.0078 0.0000 0.0000 0.2266 -0.0153 0.0161 0.0000 0.0000 0.0162 0.0069 0.0000 0.0000 -0.0095 -0.0015 Symmetrie: mz KS: X:C(12) Y:C(10) AX1:C0.189868 AX2:C0.073586 Kappa=1.016684;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-hydroxy-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-hydroxy-1-methylquinolin-2-one !Degree of planarity (1 is planar): 0.999848. 6-C#6c[2o#6n]#6c[#66c1h]1h 3.9758 0.0000 -0.0186 0.0436 0.0000 -0.1608 0.0000 0.0000 -0.0233 -0.0394 0.0000 -0.0149 0.0372 0.0000 0.0000 0.2240 0.0265 0.0234 0.0000 0.0000 -0.0038 -0.0107 0.0000 0.0000 -0.0025 -0.0079 Symmetrie: mz KS: X:C(12) Y:C(10) AX2:C0.197142 AX1:C0.088471 Kappa=1.019278;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2-oxo-1.2-dihydrochiniline-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2-oxo-1.2-dihydrochiniline-3-carboxamide !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#66c1o]1c 4.0766 0.0000 0.0189 0.0061 0.0000 -0.0820 0.0000 0.0000 0.0152 -0.0035 0.0000 0.0197 0.0069 0.0000 0.0000 0.2101 0.0057 0.0253 0.0000 0.0000 0.0058 0.0013 0.0000 0.0000 0.0099 -0.0004 Symmetrie: mz KS: X:C(12) Y:C(10) AX1:C0.147536 AX2:C0.089213 Kappa=1.018362;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#6c1h]1c 4.0971 0.0000 0.0335 -0.0095 0.0000 -0.1623 0.0000 0.0000 0.0357 0.0110 0.0000 0.0403 0.0072 0.0000 0.0000 0.2258 -0.0111 0.0206 0.0000 0.0000 0.0020 0.0025 0.0000 0.0000 -0.0048 -0.0089 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.175359 AX2:C0.082669 Kappa=1.012269;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#6c1h]1h 3.9916 0.0000 -0.0109 0.0351 0.0000 -0.1486 0.0000 0.0000 -0.0200 -0.0281 0.0000 -0.0095 0.0366 0.0000 0.0000 0.2172 0.0173 0.0225 0.0000 0.0000 -0.0030 -0.0122 0.0000 0.0000 -0.0021 -0.0102 Symmetrie: mz KS: X:C(9) Y:C(7) AX2:C0.178944 AX1:C0.092146 Kappa=1.017449;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diaminopyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diaminopyridin-2-one !Degree of planarity (1 is planar): 0.993888. 6-C#6c[2o#6n]#6c[#6c1n]1n 4.0629 0.0000 0.0288 0.0310 0.0000 -0.1106 0.0000 0.0000 0.0307 -0.0198 0.0000 0.0340 0.0309 0.0000 0.0000 0.2395 0.0009 0.0184 0.0000 0.0000 0.0013 0.0069 0.0000 0.0000 -0.0053 -0.0142 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.161580 AX2:C0.099947 Kappa=1.016541;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-aminopyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-aminopyrimidin-4(3H)-one !Degree of planarity (1 is planar): 0.997633. 6-C#6c[2o#6n]#6c[#6n1.5n]1h 4.0172 0.0000 0.0284 0.0241 0.0000 -0.0933 0.0000 0.0000 0.0227 -0.0064 0.0000 0.0230 0.0132 0.0000 0.0000 0.2121 -0.0064 0.0281 0.0000 0.0000 0.0015 0.0016 0.0000 0.0000 0.0066 -0.0066 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.183620 AX2:C0.120162 Kappa=1.017122;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-2-thioxo-2.3-dihydropyrimidin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-2-thioxo-2.3-dihydropyrimidin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#6n1c]1h 3.9581 0.0000 0.0311 0.0051 0.0000 -0.1155 0.0000 0.0000 0.0234 0.0020 0.0000 0.0352 0.0049 0.0000 0.0000 0.2107 -0.0028 0.0289 0.0000 0.0000 0.0077 0.0018 0.0000 0.0000 0.0013 -0.0102 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.189351 AX2:C0.089955 Kappa=1.016112;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#6n1h]1c 4.0728 0.0000 0.0362 -0.0035 0.0000 -0.1541 0.0000 0.0000 0.0324 0.0102 0.0000 0.0383 0.0104 0.0000 0.0000 0.2192 -0.0179 0.0178 0.0000 0.0000 0.0128 0.0077 0.0000 0.0000 -0.0037 -0.0015 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.177688 AX2:C0.086187 Kappa=1.014822;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2.4-dione (uracil) !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6n]#6c[#6n1h]1h 3.8133 0.0000 -0.0796 0.0375 0.0000 -0.0514 0.0000 0.0000 -0.1156 -0.0088 0.0000 -0.0651 0.0384 0.0000 0.0000 0.2417 -0.0346 0.0701 0.0000 0.0000 -0.0623 0.0097 0.0000 0.0000 0.0594 -0.0714 Symmetrie: mz KS: X:C(6) Y:C(10) AX2:C0.195389 AX1:C0.084605 Kappa=1.052645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#66c1c]1h 3.9640 0.0000 0.0402 0.0018 0.0000 -0.1403 0.0000 0.0000 0.0442 0.0056 0.0000 0.0410 0.0080 0.0000 0.0000 0.2126 0.0079 0.0242 0.0000 0.0000 0.0121 0.0007 0.0000 0.0000 -0.0087 -0.0170 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.188547 AX2:C0.088443 Kappa=1.020806;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#66c1h]1c 4.0559 0.0000 0.0378 -0.0089 0.0000 -0.1581 0.0000 0.0000 0.0478 0.0159 0.0000 0.0426 0.0068 0.0000 0.0000 0.2204 -0.0132 0.0166 0.0000 0.0000 0.0174 0.0090 0.0000 0.0000 -0.0107 -0.0045 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.189875 AX2:C0.072585 Kappa=1.016437;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#66c1h]1h 3.9725 0.0000 0.0467 0.0019 0.0000 -0.1515 0.0000 0.0000 0.0464 0.0111 0.0000 0.0413 0.0050 0.0000 0.0000 0.2204 -0.0052 0.0248 0.0000 0.0000 0.0122 0.0007 0.0000 0.0000 -0.0039 -0.0058 Symmetrie: mz KS: X:C(5) Y:C(7) AX1:C0.193458 AX2:C0.085468 Kappa=1.019357;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-chromen-2-one !Degree of planarity (1 is planar): 0.999976. 6-C#6c[2o#6o]#6c[#66c1h]@6c 4.0468 0.0000 0.0378 -0.0130 0.0000 -0.1505 0.0000 0.0000 0.0411 0.0184 0.0000 0.0388 0.0075 0.0000 0.0000 0.2219 -0.0075 0.0166 0.0000 0.0000 0.0142 0.0063 0.0000 0.0000 -0.0067 -0.0097 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.182903 AX2:C0.066084 Kappa=1.018532;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#66c1o]1h 3.9959 0.0000 0.0308 0.0115 0.0000 -0.1054 0.0000 0.0000 0.0314 -0.0005 0.0000 0.0332 0.0113 0.0000 0.0000 0.2102 0.0053 0.0261 0.0000 0.0000 0.0080 0.0014 0.0000 0.0000 0.0011 -0.0131 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.185330 AX2:C0.096382 Kappa=1.019671;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dichloro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dichloro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1cl]1cl 4.0503 0.0000 0.0374 0.0353 0.0000 -0.0959 0.0000 0.0000 0.0533 -0.0407 0.0000 0.0368 0.0173 0.0000 0.0000 0.2294 -0.0132 0.0247 0.0000 0.0000 0.0069 0.0049 0.0000 0.0000 -0.0105 -0.0104 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.178315 AX2:C0.077923 Kappa=1.012106;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-difluoro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-difluoro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1f]1f 3.9390 0.0000 0.0725 0.0811 0.0000 -0.0846 0.0000 0.0000 0.0638 -0.0701 0.0000 0.0560 0.0473 0.0000 0.0000 0.2558 -0.0068 0.0302 0.0000 0.0000 0.0143 -0.0038 0.0000 0.0000 -0.0150 -0.0214 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.185925 AX2:C0.090666 Kappa=1.023488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1h]1c 4.0526 0.0000 0.0337 -0.0079 0.0000 -0.1538 0.0000 0.0000 0.0424 0.0143 0.0000 0.0397 0.0079 0.0000 0.0000 0.2184 -0.0149 0.0168 0.0000 0.0000 0.0157 0.0081 0.0000 0.0000 -0.0085 -0.0043 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.182640 AX2:C0.081742 Kappa=1.016021;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1h]1cl 4.1056 0.0000 0.0598 0.0351 0.0000 -0.1085 0.0000 0.0000 0.0747 -0.0494 0.0000 0.0421 0.0158 0.0000 0.0000 0.2327 0.0020 0.0208 0.0000 0.0000 0.0138 0.0037 0.0000 0.0000 -0.0099 -0.0136 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.185511 AX2:C0.080102 Kappa=1.007073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1h]1f 3.9530 0.0000 0.0871 0.0762 0.0000 -0.1076 0.0000 0.0000 0.0868 -0.0733 0.0000 0.0594 0.0404 0.0000 0.0000 0.2552 0.0051 0.0260 0.0000 0.0000 0.0210 -0.0062 0.0000 0.0000 -0.0193 -0.0239 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.192132 AX2:C0.084600 Kappa=1.020248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1h]1h 3.9848 0.0000 -0.0179 0.0322 0.0000 -0.1468 0.0000 0.0000 -0.0278 -0.0325 0.0000 -0.0134 0.0383 0.0000 0.0000 0.2157 0.0184 0.0233 0.0000 0.0000 -0.0050 -0.0127 0.0000 0.0000 -0.0034 -0.0143 Symmetrie: mz KS: X:C(2) Y:C(6) AX2:C0.185994 AX1:C0.092823 Kappa=1.017553;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[#6c1o]1h 4.0817 0.0000 0.0380 0.0251 0.0000 -0.1036 0.0000 0.0000 0.0343 0.0102 0.0000 0.0299 0.0094 0.0000 0.0000 0.2248 0.0160 0.0243 0.0000 0.0000 0.0107 -0.0026 0.0000 0.0000 0.0122 0.0015 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.177734 AX2:C0.104131 Kappa=1.010674;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-1-aminoethylidene-3H-chromene-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethylidene-3H-chromene-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6c[2o#6o]#6c[2o#66c]1.5c[1.5n1c] 4.0437 0.0000 -0.0116 0.0042 0.0000 -0.0671 0.0000 0.0000 -0.0017 -0.0167 0.0000 0.0081 0.0005 0.0000 0.0000 0.2066 -0.0025 0.0269 0.0000 0.0000 0.0031 -0.0057 0.0000 0.0000 0.0084 0.0050 Symmetrie: mz KS: X:C(13) Y:C(2) AX1:C0.127245 AX2:C0.086102 Kappa=1.020519;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3H-imidazo[4.5-b]pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3H-imidazo[4.5-b]pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c1c]#6c[#6c1h]1h 3.8827 0.0000 -0.0551 0.0276 0.0000 -0.1659 0.0000 0.0000 -0.0702 -0.0314 0.0000 -0.0133 0.0269 0.0000 0.0000 0.2306 0.0262 0.0232 0.0000 0.0000 0.0014 -0.0184 0.0000 0.0000 0.0206 -0.0102 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.159042 AX1:N0.105364 Kappa=1.020898;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1c]1cl 4.0583 0.0000 0.0247 0.0781 0.0000 -0.1302 0.0000 0.0000 0.0696 -0.0668 0.0000 -0.0054 0.0249 0.0000 0.0000 0.2502 0.0554 0.0183 0.0000 0.0000 0.0019 -0.0125 0.0000 0.0000 0.0058 -0.0180 Symmetrie: mz KS: X:N(9) Y:C(2) AX1:N0.145277 AX2:C0.127351 Kappa=1.011197;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1c]1f 4.0052 0.0000 0.0396 0.1156 0.0000 -0.1404 0.0000 0.0000 0.0825 -0.0857 0.0000 0.0085 0.0497 0.0000 0.0000 0.2788 0.0692 0.0234 0.0000 0.0000 0.0099 -0.0200 0.0000 0.0000 -0.0114 -0.0229 Symmetrie: mz KS: X:N(9) Y:C(2) AX1:N0.155240 AX2:C0.133312 Kappa=1.015720;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylfuro[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylfuro[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1h]1c 4.0510 0.0000 0.0080 0.0288 0.0000 -0.1830 0.0000 0.0000 0.0050 -0.0064 0.0000 0.0024 0.0217 0.0000 0.0000 0.2630 0.0324 0.0110 0.0000 0.0000 -0.0002 -0.0107 0.0000 0.0000 0.0143 0.0073 Symmetrie: mz KS: X:N(10) Y:C(3) AX2:C0.131917 AX1:N0.128224 Kappa=1.016453;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1h]1cl 4.0596 0.0000 0.0289 0.0830 0.0000 -0.1373 0.0000 0.0000 0.0686 -0.0726 0.0000 -0.0005 0.0244 0.0000 0.0000 0.2625 0.0453 0.0165 0.0000 0.0000 0.0051 -0.0133 0.0000 0.0000 0.0107 -0.0067 Symmetrie: mz KS: X:N(3) Y:C(10) AX1:N0.149927 AX2:C0.135484 Kappa=1.010390;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1h]1f 3.9680 0.0000 0.0478 0.1184 0.0000 -0.1484 0.0000 0.0000 0.0800 -0.0826 0.0000 0.0121 0.0519 0.0000 0.0000 0.2900 0.0614 0.0231 0.0000 0.0000 0.0153 -0.0255 0.0000 0.0000 0.0059 -0.0156 Symmetrie: mz KS: X:N(3) Y:C(10) AX1:N0.158061 AX2:C0.139197 Kappa=1.019537;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6c1h]1h 3.9760 0.0000 0.0115 0.0327 0.0000 -0.1797 0.0000 0.0000 0.0075 -0.0085 0.0000 0.0026 0.0236 0.0000 0.0000 0.2610 0.0415 0.0193 0.0000 0.0000 0.0108 -0.0166 0.0000 0.0000 0.0081 0.0004 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.137664 AX1:N0.132655 Kappa=1.019108;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6H-pyrrolo[3.4-b]pyrazine-5.7-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6H-pyrrolo[3.4-b]pyrazine-5.7-dione !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6c[#6n1h]1h 3.9335 0.0000 0.0240 0.0205 0.0000 -0.1941 0.0000 0.0000 0.0023 -0.0060 0.0000 0.0205 0.0132 0.0000 0.0000 0.2626 0.0073 0.0222 0.0000 0.0000 0.0087 -0.0093 0.0000 0.0000 -0.0074 0.0067 Symmetrie: mz KS: X:C(8) Y:N(6) AX1:C0.139024 AX2:N0.128460 Kappa=1.022122;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminofuro[2.3-d]pyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminofuro[2.3-d]pyrimidin-4-one !Degree of planarity (1 is planar): 0.997753. 6-C#6n[#65c]#6n[#6c1h]1.5n[1h1h] 4.0242 0.0000 0.0521 0.0062 0.0000 -0.1965 0.0000 0.0000 0.0548 0.0217 0.0000 0.0190 -0.0007 0.0000 0.0000 0.3088 0.0256 0.0051 0.0000 0.0000 0.0096 0.0006 0.0000 0.0000 -0.0247 -0.0094 Symmetrie: mz KS: X:N(8) Y:N(11) AX1:N0.156463 AX2:N0.097695 Kappa=1.015968;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3H-cyclopenta[d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3H-cyclopenta[d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999998. 6-C#6n[#65c]#6n[#6c1h]1h 3.9782 0.0000 0.0671 -0.0143 0.0000 -0.1406 0.0000 0.0000 0.0666 0.0516 0.0000 0.0299 -0.0072 0.0000 0.0000 0.2676 0.0134 0.0192 0.0000 0.0000 0.0193 -0.0141 0.0000 0.0000 -0.0323 0.0201 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.178128 AX2:N0.075998 Kappa=1.020388;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-pyrrolo[3.2-d]pyrimidin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-pyrrolo[3.2-d]pyrimidin-4-one !Degree of planarity (1 is planar): 0.996965. 6-C#6n[#65c]#6n[#6c1h]1n 4.0227 0.0000 0.0653 0.0032 0.0000 -0.1843 0.0000 0.0000 0.0662 0.0247 0.0000 0.0289 0.0013 0.0000 0.0000 0.2994 0.0230 0.0059 0.0000 0.0000 0.0149 -0.0004 0.0000 0.0000 -0.0335 -0.0069 Symmetrie: mz KS: X:N(8) Y:N(11) AX1:N0.168107 AX2:N0.087130 Kappa=1.016712;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-3H-cyclopenta[d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-3H-cyclopenta[d]pyrimidine !Degree of planarity (1 is planar): 0.999966. 6-C#6n[#65c]#6n[#6c1h]@6c 4.0249 0.0000 0.0573 -0.0225 0.0000 -0.1479 0.0000 0.0000 0.0541 0.0556 0.0000 0.0185 -0.0095 0.0000 0.0000 0.2769 0.0103 0.0143 0.0000 0.0000 0.0136 -0.0018 0.0000 0.0000 -0.0001 0.0305 Symmetrie: mz KS: X:N(3) Y:N(10) AX1:N0.160556 AX2:N0.079894 Kappa=1.021204;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuro[2.3-d]pyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuro[2.3-d]pyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6n[#6c]1.5n[1c1h] 4.0024 0.0000 0.0185 -0.0261 0.0000 -0.1943 0.0000 0.0000 0.0051 0.0061 0.0000 0.0025 -0.0026 0.0000 0.0000 0.3035 -0.0525 0.0112 0.0000 0.0000 0.0020 -0.0043 0.0000 0.0000 0.0038 0.0335 Symmetrie: mz KS: X:N(11) Y:N(2) AX1:N0.119129 AX2:N0.109655 Kappa=1.019872;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7H-pyrrolo[2.3-d]pyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7H-pyrrolo[2.3-d]pyrimidin-2-amine !Degree of planarity (1 is planar): 0.998980. 6-C#6n[#65c]#6n[#6c]1.5n[1h1h] 4.0200 0.0000 0.0215 0.0383 0.0000 -0.1984 0.0000 0.0000 0.0109 -0.0100 0.0000 0.0108 0.0093 0.0000 0.0000 0.3094 0.0514 0.0093 0.0000 0.0000 0.0033 0.0011 0.0000 0.0000 -0.0041 -0.0085 Symmetrie: mz KS: X:N(3) Y:N(10) AX1:N0.127316 AX2:N0.111500 Kappa=1.017914;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6n[#6c]1h 3.9370 0.0000 0.0095 0.0227 0.0000 -0.1906 0.0000 0.0000 -0.0012 -0.0002 0.0000 0.0072 0.0125 0.0000 0.0000 0.2725 0.0507 0.0213 0.0000 0.0000 0.0111 -0.0125 0.0000 0.0000 0.0032 -0.0126 Symmetrie: mz KS: X:N(9) Y:N(7) AX1:N0.127065 AX2:N0.126157 Kappa=1.020801;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65c]#6n[#6c]1o 3.9860 0.0000 0.0338 0.0606 0.0000 -0.1886 0.0000 0.0000 0.0423 -0.0247 0.0000 0.0164 0.0236 0.0000 0.0000 0.3117 0.0556 0.0140 0.0000 0.0000 0.0103 -0.0111 0.0000 0.0000 0.0041 -0.0446 Symmetrie: mz KS: X:N(7) Y:N(10) AX1:N0.138628 AX2:N0.125473 Kappa=1.017871;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#65n]#6n[#6c]1h 3.9748 0.0000 0.0294 0.0145 0.0000 -0.1855 0.0000 0.0000 0.0071 0.0056 0.0000 0.0267 0.0024 0.0000 0.0000 0.2702 0.0634 0.0184 0.0000 0.0000 0.0189 -0.0116 0.0000 0.0000 0.0042 -0.0069 Symmetrie: mz KS: X:N(9) Y:N(7) AX1:N0.159294 AX2:N0.100849 Kappa=1.018906;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1c]#6c[#66c1h]1c 4.0399 0.0000 0.0636 -0.0213 0.0000 -0.1566 0.0000 0.0000 0.0650 0.0305 0.0000 0.0461 -0.0032 0.0000 0.0000 0.2457 0.0046 0.0140 0.0000 0.0000 0.0218 -0.0071 0.0000 0.0000 -0.0248 0.0192 Symmetrie: mz KS: X:C(5) Y:N(2) AX1:C0.186940 AX2:N0.075258 Kappa=1.016122;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1c]#6c[#66c1h]1h 3.9872 0.0000 -0.0454 0.0414 0.0000 -0.1576 0.0000 0.0000 -0.0524 -0.0511 0.0000 -0.0288 0.0390 0.0000 0.0000 0.2470 0.0270 0.0188 0.0000 0.0000 0.0053 -0.0233 0.0000 0.0000 0.0322 -0.0214 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.193382 AX1:N0.089697 Kappa=1.020213;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,3-dimethylquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1c]#6c[#6c1c]1h 3.9564 0.0000 -0.0431 0.0454 0.0000 -0.1558 0.0000 0.0000 -0.0451 -0.0571 0.0000 -0.0248 0.0374 0.0000 0.0000 0.2401 0.0360 0.0199 0.0000 0.0000 0.0035 -0.0212 0.0000 0.0000 0.0285 -0.0238 Symmetrie: mz KS: X:N(10) Y:C(8) AX2:C0.183811 AX1:N0.094894 Kappa=1.020699;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:06 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylquinolin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1c]#6c[#6c1h]1h 3.9588 0.0000 -0.0409 0.0468 0.0000 -0.1694 0.0000 0.0000 -0.0483 -0.0562 0.0000 -0.0241 0.0383 0.0000 0.0000 0.2429 0.0306 0.0173 0.0000 0.0000 0.0048 -0.0235 0.0000 0.0000 0.0305 -0.0228 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.186669 AX1:N0.098447 Kappa=1.019868;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:06 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1h]#6c[#6c1c]1h 3.9726 0.0000 -0.0449 0.0478 0.0000 -0.1589 0.0000 0.0000 -0.0494 -0.0507 0.0000 -0.0255 0.0395 0.0000 0.0000 0.2439 0.0280 0.0179 0.0000 0.0000 0.0037 -0.0250 0.0000 0.0000 0.0301 -0.0212 Symmetrie: mz KS: X:N(10) Y:C(8) AX2:C0.184067 AX1:N0.098387 Kappa=1.019309;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolinium !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1h]#6c[#6c1h]1h 3.8775 0.0000 -0.0360 0.0317 0.0000 -0.2001 0.0000 0.0000 -0.0544 -0.0261 0.0000 -0.0049 0.0254 0.0000 0.0000 0.2443 0.0152 0.0173 0.0000 0.0000 0.0032 -0.0163 0.0000 0.0000 0.0262 0.0036 Symmetrie: mz KS: X:N(2) Y:C(11) AX2:C0.151591 AX1:N0.130322 Kappa=1.024606;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylquinazolin-4(3H)-one_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylquinazolin-4(3H)-one_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1h]#6n[#6c1c]1c 3.9525 0.0000 -0.0099 -0.0221 0.0000 -0.2161 0.0000 0.0000 -0.0159 0.0058 0.0000 0.0048 0.0052 0.0000 0.0000 0.2737 0.0017 0.0138 0.0000 0.0000 0.0075 -0.0078 0.0000 0.0000 0.0154 0.0078 Symmetrie: mz KS: X:N(7) Y:N(3) AX1:N0.137448 AX2:N0.130987 Kappa=1.022337;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinazoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinazoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1h]#6n[#6c]1c 3.9657 0.0000 0.0249 -0.0206 0.0000 -0.2272 0.0000 0.0000 0.0292 0.0552 0.0000 -0.0002 0.0039 0.0000 0.0000 0.2797 0.0132 0.0129 0.0000 0.0000 -0.0048 -0.0013 0.0000 0.0000 0.0071 0.0320 Symmetrie: mz KS: X:N(3) Y:N(11) AX1:N0.128806 AX2:N0.124930 Kappa=1.021452;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one_1H/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one_1H !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c1h]#6n[#6c]1h 3.9132 0.0000 -0.0406 0.0489 0.0000 -0.1988 0.0000 0.0000 -0.0601 -0.0540 0.0000 -0.0121 0.0283 0.0000 0.0000 0.2616 0.0446 0.0148 0.0000 0.0000 0.0068 -0.0263 0.0000 0.0000 0.0242 -0.0240 Symmetrie: mz KS: X:N(5) Y:N(3) AX2:N0.178584 AX1:N0.104563 Kappa=1.024984;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropyl-3-methylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropyl-3-methylquinolin-4-one !Degree of planarity (1 is planar): 0.999943. 6-C#6n[#66c@3c]#6c[#6c1c]1h 3.9748 0.0000 -0.0455 0.0492 0.0000 -0.1579 0.0000 0.0000 -0.0461 -0.0541 0.0000 -0.0259 0.0361 0.0000 0.0000 0.2422 0.0366 0.0188 0.0000 0.0000 0.0030 -0.0216 0.0000 0.0000 0.0273 -0.0213 Symmetrie: mz KS: X:N(10) Y:C(8) AX2:C0.184639 AX1:N0.092003 Kappa=1.019335;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinolin-4-one !Degree of planarity (1 is planar): 0.999963. 6-C#6n[#66c@3c]#6c[#6c1h]1h 3.9579 0.0000 -0.0406 0.0517 0.0000 -0.1710 0.0000 0.0000 -0.0483 -0.0516 0.0000 -0.0274 0.0369 0.0000 0.0000 0.2458 0.0271 0.0165 0.0000 0.0000 0.0014 -0.0248 0.0000 0.0000 0.0329 -0.0183 Symmetrie: mz KS: X:N(10) Y:C(8) AX2:C0.187478 AX1:N0.095630 Kappa=1.018773;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.999889. 6-C#6n[#66c@6c]#6c[#6c1c]1h 3.9506 0.0000 -0.0465 0.0450 0.0000 -0.1562 0.0000 0.0000 -0.0497 -0.0531 0.0000 -0.0255 0.0377 0.0000 0.0000 0.2400 0.0357 0.0192 0.0000 0.0000 0.0021 -0.0208 0.0000 0.0000 0.0289 -0.0242 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.184493 AX1:N0.090933 Kappa=1.021556;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.999960. 6-C#6n[#66c@6c]#6c[#6c1h]1h 3.9495 0.0000 -0.0438 0.0463 0.0000 -0.1696 0.0000 0.0000 -0.0528 -0.0522 0.0000 -0.0246 0.0384 0.0000 0.0000 0.2422 0.0296 0.0163 0.0000 0.0000 0.0031 -0.0229 0.0000 0.0000 0.0309 -0.0232 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.187257 AX1:N0.094733 Kappa=1.020862;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-N.N-dimethylquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-N.N-dimethylquinolin-2-amine !Degree of planarity (1 is planar): 0.992861. 6-C#6n[#66c]#6c[#6c1cl]1n 3.9513 0.0000 -0.0014 0.0465 0.0000 -0.1728 0.0000 0.0000 -0.0184 -0.0205 0.0000 0.0058 0.0170 0.0000 0.0000 0.2738 -0.0230 0.0167 0.0000 0.0000 -0.0136 -0.0082 0.0000 0.0000 -0.0148 -0.0098 Symmetrie: mz KS: X:C(2) Y:N(7) AX2:N0.148125 AX1:C0.098905 Kappa=1.021341;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-N.N-dimethylquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-N.N-dimethylquinolin-2-amine !Degree of planarity (1 is planar): 0.992687. 6-C#6n[#66c]#6c[#6c1f]1n 3.9886 0.0000 0.0031 0.0448 0.0000 -0.1727 0.0000 0.0000 -0.0220 -0.0252 0.0000 0.0052 0.0145 0.0000 0.0000 0.2746 -0.0288 0.0115 0.0000 0.0000 -0.0148 -0.0028 0.0000 0.0000 -0.0169 -0.0158 Symmetrie: mz KS: X:C(2) Y:N(7) AX2:N0.147196 AX1:C0.104603 Kappa=1.022245;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6c[#6c1h]1c 4.0405 0.0000 0.0235 0.0240 0.0000 -0.1964 0.0000 0.0000 0.0176 -0.0016 0.0000 0.0132 0.0166 0.0000 0.0000 0.2645 0.0245 0.0100 0.0000 0.0000 0.0120 -0.0024 0.0000 0.0000 0.0167 0.0094 Symmetrie: mz KS: X:N(3) Y:C(11) AX1:N0.149938 AX2:C0.117107 Kappa=1.017378;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6c[#6c1h]1h 3.9702 0.0000 0.0254 0.0319 0.0000 -0.1914 0.0000 0.0000 0.0175 -0.0064 0.0000 0.0129 0.0198 0.0000 0.0000 0.2619 0.0377 0.0166 0.0000 0.0000 0.0123 -0.0147 0.0000 0.0000 0.0084 0.0008 Symmetrie: mz KS: X:N(2) Y:C(10) AX1:N0.151923 AX2:C0.126556 Kappa=1.019997;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylquinoline !Degree of planarity (1 is planar): 0.999701. 6-C#6n[#66c]#6c[#6c1h]@6c 4.0074 0.0000 0.0178 0.0178 0.0000 -0.1896 0.0000 0.0000 0.0173 -0.0016 0.0000 0.0079 0.0130 0.0000 0.0000 0.2578 0.0277 0.0116 0.0000 0.0000 0.0071 -0.0046 0.0000 0.0000 0.0057 -0.0083 Symmetrie: mz KS: X:N(16) Y:C(8) AX1:N0.144732 AX2:C0.115916 Kappa=1.020823;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoxaline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoxaline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6c[#6n1h]1h 3.9717 0.0000 0.0217 0.0322 0.0000 -0.1870 0.0000 0.0000 0.0211 -0.0037 0.0000 0.0123 0.0170 0.0000 0.0000 0.2547 0.0291 0.0199 0.0000 0.0000 0.0102 -0.0104 0.0000 0.0000 0.0022 0.0010 Symmetrie: mz KS: X:N(4) Y:C(13) AX1:N0.154018 AX2:C0.122929 Kappa=1.019527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylquinazolin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylquinazolin-4(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c1c]1c 4.0118 0.0000 0.0568 -0.0169 0.0000 -0.1870 0.0000 0.0000 0.0560 0.0416 0.0000 0.0296 0.0022 0.0000 0.0000 0.2718 0.0262 0.0112 0.0000 0.0000 0.0154 -0.0063 0.0000 0.0000 -0.0132 0.0088 Symmetrie: mz KS: X:N(7) Y:N(3) AX1:N0.172591 AX2:N0.079711 Kappa=1.018700;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c1h]1h 3.9224 0.0000 0.0624 -0.0057 0.0000 -0.1865 0.0000 0.0000 0.0598 0.0353 0.0000 0.0340 0.0002 0.0000 0.0000 0.2694 0.0251 0.0155 0.0000 0.0000 0.0185 -0.0159 0.0000 0.0000 -0.0298 0.0058 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.180942 AX2:N0.096217 Kappa=1.023928;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c]1.5n[1h1h] 4.0181 0.0000 0.0402 -0.0313 0.0000 -0.2059 0.0000 0.0000 0.0282 -0.0039 0.0000 0.0180 -0.0031 0.0000 0.0000 0.3114 -0.0454 0.0086 0.0000 0.0000 0.0049 -0.0081 0.0000 0.0000 -0.0144 0.0044 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.145090 AX2:N0.107407 Kappa=1.019068;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinazoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c]1c 4.0325 0.0000 0.0315 0.0106 0.0000 -0.2038 0.0000 0.0000 0.0173 0.0173 0.0000 0.0205 0.0042 0.0000 0.0000 0.2875 0.0366 0.0123 0.0000 0.0000 0.0123 0.0015 0.0000 0.0000 0.0008 0.0159 Symmetrie: mz KS: X:N(3) Y:N(11) AX1:N0.151240 AX2:N0.095051 Kappa=1.018807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c]1h 3.9317 0.0000 0.0302 0.0174 0.0000 -0.1979 0.0000 0.0000 0.0152 0.0073 0.0000 0.0234 0.0086 0.0000 0.0000 0.2753 0.0484 0.0203 0.0000 0.0000 0.0126 -0.0105 0.0000 0.0000 -0.0099 -0.0080 Symmetrie: mz KS: X:N(3) Y:N(2) AX1:N0.155055 AX2:N0.104724 Kappa=1.023789;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#66c]#6n[#6c]1o 4.0030 0.0000 0.0513 -0.0620 0.0000 -0.1985 0.0000 0.0000 0.0577 0.0153 0.0000 0.0276 -0.0207 0.0000 0.0000 0.3202 -0.0525 0.0142 0.0000 0.0000 0.0102 0.0009 0.0000 0.0000 -0.0095 0.0220 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.159708 AX2:O0.056419 Kappa=1.020231;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethyl-1.8-naphthyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethyl-1.8-naphthyridin-2-amine !Degree of planarity (1 is planar): 0.999906. 6-C#6n[#66c]1.5n[1c1c]#6c[#6c1h] 3.9993 0.0000 0.0276 0.0289 0.0000 -0.1879 0.0000 0.0000 0.0324 -0.0077 0.0000 0.0036 0.0093 0.0000 0.0000 0.2778 0.0304 0.0057 0.0000 0.0000 0.0030 0.0043 0.0000 0.0000 -0.0018 -0.0306 Symmetrie: mz KS: X:N(13) Y:C(5) AX1:N0.140984 AX2:C0.102865 Kappa=1.019753;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloroquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloroquinolin-2-amine !Degree of planarity (1 is planar): 0.998958. 6-C#6n[#66c]1.5n[1h1h]#6c[#6c1cl] 3.9129 0.0000 0.0409 0.0176 0.0000 -0.1848 0.0000 0.0000 0.0380 0.0066 0.0000 0.0124 0.0120 0.0000 0.0000 0.2689 0.0273 0.0150 0.0000 0.0000 0.0052 0.0136 0.0000 0.0000 -0.0064 -0.0362 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.149411 AX2:C0.105934 Kappa=1.024010;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoroquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoroquinolin-2-amine !Degree of planarity (1 is planar): 0.998625. 6-C#6n[#66c]1.5n[1h1h]#6c[#6c1f] 3.9526 0.0000 0.0365 0.0213 0.0000 -0.1849 0.0000 0.0000 0.0471 0.0026 0.0000 0.0157 0.0146 0.0000 0.0000 0.2696 0.0252 0.0119 0.0000 0.0000 0.0044 0.0144 0.0000 0.0000 -0.0161 -0.0365 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.152663 AX2:C0.113430 Kappa=1.025906;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-2-amine !Degree of planarity (1 is planar): 0.998491. 6-C#6n[#66c]1.5n[1h1h]#6c[#6c1h] 4.0351 0.0000 0.0335 0.0430 0.0000 -0.2057 0.0000 0.0000 0.0338 -0.0116 0.0000 0.0102 0.0182 0.0000 0.0000 0.2900 0.0380 0.0075 0.0000 0.0000 0.0055 0.0057 0.0000 0.0000 -0.0001 -0.0113 Symmetrie: mz KS: X:N(11) Y:C(3) AX1:N0.148727 AX2:C0.109647 Kappa=1.016818;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#65c[#65c#5c]1h 3.9527 0.0000 -0.0401 0.0495 0.0000 -0.1726 0.0000 0.0000 -0.0542 -0.0488 0.0000 -0.0225 0.0345 0.0000 0.0000 0.2448 0.0226 0.0212 0.0000 0.0000 0.0046 -0.0177 0.0000 0.0000 0.0249 -0.0190 Symmetrie: mz KS: X:N(2) Y:C(10) AX2:C0.188669 AX1:N0.094630 Kappa=1.017626;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#66c[#66c#6c]1h 3.8459 0.0000 -0.0449 0.0247 0.0000 -0.1875 0.0000 0.0000 -0.0466 -0.0325 0.0000 0.0003 0.0214 0.0000 0.0000 0.2348 0.0230 0.0203 0.0000 0.0000 0.0061 -0.0172 0.0000 0.0000 0.0033 -0.0109 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.141345 AX1:N0.134088 Kappa=1.026287;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#65c1h]1h 3.9731 0.0000 -0.0469 0.0418 0.0000 -0.1434 0.0000 0.0000 -0.0544 -0.0480 0.0000 -0.0277 0.0344 0.0000 0.0000 0.2397 0.0317 0.0213 0.0000 0.0000 0.0055 -0.0215 0.0000 0.0000 0.0235 -0.0177 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.183860 AX1:N0.083763 Kappa=1.017517;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 0.999938. 6-C#6n[#6c1c]#6c[#65c1h]@5c 4.0114 0.0000 0.0646 -0.0207 0.0000 -0.1418 0.0000 0.0000 0.0522 0.0233 0.0000 0.0377 -0.0022 0.0000 0.0000 0.2491 0.0154 0.0135 0.0000 0.0000 0.0201 -0.0038 0.0000 0.0000 -0.0168 -0.0008 Symmetrie: mz KS: X:C(9) Y:N(2) AX1:C0.172676 AX2:N0.075436 Kappa=1.018285;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3.4-trimethylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3.4-trimethylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#66c1c]1c 4.0480 0.0000 0.0530 -0.0446 0.0000 -0.1402 0.0000 0.0000 0.0612 0.0606 0.0000 0.0390 0.0009 0.0000 0.0000 0.2312 -0.0233 0.0182 0.0000 0.0000 0.0130 0.0018 0.0000 0.0000 -0.0048 0.0290 Symmetrie: mz KS: X:C(3) Y:N(12) AX1:C0.157824 AX2:N0.070890 Kappa=1.016041;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#66c1h]1c 3.9696 0.0000 0.0586 -0.0463 0.0000 -0.1551 0.0000 0.0000 0.0631 0.0608 0.0000 0.0362 0.0004 0.0000 0.0000 0.2303 -0.0173 0.0155 0.0000 0.0000 0.0163 0.0038 0.0000 0.0000 -0.0032 0.0284 Symmetrie: mz KS: X:C(3) Y:N(11) AX1:C0.171487 AX2:N0.076594 Kappa=1.019117;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#66c1h]1h 3.8770 0.0000 -0.0637 0.0334 0.0000 -0.1457 0.0000 0.0000 -0.0784 -0.0360 0.0000 -0.0193 0.0341 0.0000 0.0000 0.2257 0.0167 0.0199 0.0000 0.0000 -0.0013 -0.0168 0.0000 0.0000 0.0203 -0.0148 Symmetrie: mz KS: X:N(2) Y:C(10) AX2:C0.180668 AX1:N0.089635 Kappa=1.023662;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-ethynyl-1-methylpyrdin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-etynyl-1-methylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#6c1.5c]1h 3.9251 0.0000 0.0477 -0.0109 0.0000 -0.1667 0.0000 0.0000 0.0540 0.0209 0.0000 0.0330 0.0005 0.0000 0.0000 0.2419 0.0057 0.0223 0.0000 0.0000 0.0139 -0.0125 0.0000 0.0000 -0.0201 0.0024 Symmetrie: mz KS: X:C(4) Y:N(2) AX1:C0.168316 AX2:N0.110147 Kappa=1.019583;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.5-dimethylpyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.5-dimethylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#6c1c]1h 3.9443 0.0000 -0.0395 0.0479 0.0000 -0.1511 0.0000 0.0000 -0.0425 -0.0482 0.0000 -0.0252 0.0301 0.0000 0.0000 0.2371 0.0297 0.0211 0.0000 0.0000 0.0043 -0.0181 0.0000 0.0000 0.0192 -0.0071 Symmetrie: mz KS: X:N(15) Y:C(17) AX2:C0.178429 AX1:N0.098966 Kappa=1.017955;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyridinum_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyridinum_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]#6c[#6c1h]1h 3.9574 0.0000 -0.0324 0.0322 0.0000 -0.1747 0.0000 0.0000 -0.0531 -0.0330 0.0000 -0.0072 0.0273 0.0000 0.0000 0.2388 0.0132 0.0200 0.0000 0.0000 0.0039 -0.0147 0.0000 0.0000 0.0235 -0.0113 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.159827 AX1:N0.115955 Kappa=1.019709;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-1-methylpyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-1-methylpyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1c]1.5n[1h1h]#6c[#6c1h] 4.0237 0.0000 -0.0191 -0.0517 0.0000 -0.1990 0.0000 0.0000 -0.0264 0.0462 0.0000 -0.0115 -0.0272 0.0000 0.0000 0.2860 -0.0030 0.0073 0.0000 0.0000 -0.0061 0.0030 0.0000 0.0000 0.0192 0.0318 Symmetrie: mz KS: X:N(2) Y:N(8) AX1:N0.108152 AX2:N0.106341 Kappa=1.014593;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.999918. 6-C#6n[#6c1h]#65c[#65c#5c]1h 3.9347 0.0000 -0.0381 0.0470 0.0000 -0.1597 0.0000 0.0000 -0.0471 -0.0462 0.0000 -0.0172 0.0277 0.0000 0.0000 0.2433 0.0239 0.0161 0.0000 0.0000 0.0023 -0.0198 0.0000 0.0000 0.0229 -0.0087 Symmetrie: mz KS: X:N(15) Y:C(13) AX2:C0.173864 AX1:N0.107702 Kappa=1.022413;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#65c1h]1h 3.9600 0.0000 -0.0416 0.0464 0.0000 -0.1584 0.0000 0.0000 -0.0498 -0.0416 0.0000 -0.0276 0.0351 0.0000 0.0000 0.2463 0.0267 0.0168 0.0000 0.0000 0.0071 -0.0234 0.0000 0.0000 0.0302 -0.0087 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.184306 AX1:N0.092622 Kappa=1.019280;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.999363. 6-C#6n[#6c1h]#6c[#65c1h]@6c 4.0511 0.0000 0.0579 -0.0304 0.0000 -0.1193 0.0000 0.0000 0.0609 0.0449 0.0000 0.0361 -0.0108 0.0000 0.0000 0.2434 -0.0277 0.0118 0.0000 0.0000 0.0164 -0.0039 0.0000 0.0000 -0.0058 0.0319 Symmetrie: mz KS: X:C(8) Y:N(15) AX1:C0.165649 AX2:N0.079078 Kappa=1.017953;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-hydroxy-pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-hydroxy-pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6c1c]1h 3.9059 0.0000 0.0569 -0.0178 0.0000 -0.1736 0.0000 0.0000 0.0535 0.0405 0.0000 0.0336 0.0009 0.0000 0.0000 0.2400 0.0003 0.0206 0.0000 0.0000 0.0151 -0.0070 0.0000 0.0000 -0.0158 0.0236 Symmetrie: mz KS: X:C(1) Y:N(7) AX1:C0.167009 AX2:N0.110135 Kappa=1.019525;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-oxo-1.6-dihydropyridine-2-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-oxo-1.6-dihydropyridine-2-carbonitrile !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6c1h]1.5c[3n] 4.0416 0.0000 0.0675 0.0014 0.0000 -0.1470 0.0000 0.0000 0.0626 0.0054 0.0000 0.0432 -0.0070 0.0000 0.0000 0.2650 -0.0108 0.0089 0.0000 0.0000 0.0146 -0.0106 0.0000 0.0000 -0.0251 0.0178 Symmetrie: mz KS: X:C(5) Y:N(9) AX1:C0.176607 AX2:N0.094420 Kappa=1.019236;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6c1h]1c 3.9646 0.0000 -0.0520 0.0217 0.0000 -0.1983 0.0000 0.0000 -0.0723 -0.0127 0.0000 -0.0093 0.0238 0.0000 0.0000 0.2428 -0.0039 0.0129 0.0000 0.0000 -0.0108 -0.0091 0.0000 0.0000 0.0312 0.0173 Symmetrie: mz KS: X:N(3) Y:C(8) AX2:C0.152323 AX1:N0.109993 Kappa=1.019481;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridinium !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6c1h]1h 3.8497 0.0000 -0.0481 0.0318 0.0000 -0.1864 0.0000 0.0000 -0.0657 -0.0245 0.0000 -0.0104 0.0301 0.0000 0.0000 0.2383 0.0120 0.0184 0.0000 0.0000 0.0018 -0.0161 0.0000 0.0000 0.0237 -0.0028 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.161867 AX1:N0.116770 Kappa=1.025229;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-hydroxypyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-hydroxypyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6c1h]1o 4.0215 0.0000 -0.0170 0.0912 0.0000 -0.1666 0.0000 0.0000 -0.0216 -0.0863 0.0000 -0.0119 0.0532 0.0000 0.0000 0.2984 0.0182 0.0102 0.0000 0.0000 -0.0013 -0.0212 0.0000 0.0000 0.0064 -0.0270 Symmetrie: mz KS: X:N(8) Y:C(5) AX2:C0.175810 AX1:N0.105907 Kappa=1.014505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxypyrazin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxypyrazin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6c[#6n1h]1h 3.9948 0.0000 0.0694 -0.0171 0.0000 -0.1426 0.0000 0.0000 0.0638 0.0335 0.0000 0.0445 -0.0092 0.0000 0.0000 0.2453 -0.0225 0.0199 0.0000 0.0000 0.0153 -0.0137 0.0000 0.0000 -0.0097 0.0276 Symmetrie: mz KS: X:C(4) Y:N(6) AX1:C0.189276 AX2:N0.091101 Kappa=1.016255;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2-aminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2-aminium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6n[#6c]1.5n[1h1h] 3.9647 0.0000 -0.0203 0.0409 0.0000 -0.2127 0.0000 0.0000 0.0228 -0.0562 0.0000 0.0069 0.0041 0.0000 0.0000 0.3134 0.0013 0.0058 0.0000 0.0000 0.0121 -0.0070 0.0000 0.0000 -0.0147 -0.0106 Symmetrie: mz KS: X:N(1) Y:N(8) AX1:N0.134480 AX2:N0.128514 Kappa=1.021765;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6n[#6c]1h 3.9277 0.0000 0.0556 -0.0024 0.0000 -0.1881 0.0000 0.0000 0.0551 0.0322 0.0000 0.0262 0.0003 0.0000 0.0000 0.2697 0.0194 0.0163 0.0000 0.0000 0.0163 -0.0158 0.0000 0.0000 -0.0240 0.0119 Symmetrie: mz KS: X:N(6) Y:N(8) AX1:N0.172486 AX2:N0.108090 Kappa=1.021275;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-oxo-1.6-dihydropyrimidine-2-thiolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-oxo-1.6-dihydropyrimidine-2-thiolate_anion !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]#6n[#6c]1s 4.1073 0.0000 0.0181 -0.0386 0.0000 -0.1955 0.0000 0.0000 0.0385 0.0623 0.0000 -0.0052 -0.0245 0.0000 0.0000 0.2684 -0.0137 0.0069 0.0000 0.0000 0.0022 0.0128 0.0000 0.0000 0.0270 0.0490 Symmetrie: mz KS: X:N(3) Y:N(7) AX1:N0.124160 AX2:N0.077529 Kappa=1.003718;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 0.999964. 6-C#6n[#6c1h]1.5n[1.5s]#6c[#6c1h] 3.9116 0.0000 0.0268 -0.0377 0.0000 -0.1940 0.0000 0.0000 0.0316 0.0591 0.0000 0.0091 -0.0113 0.0000 0.0000 0.2675 0.0335 0.0099 0.0000 0.0000 0.0136 0.0073 0.0000 0.0000 -0.0227 -0.0002 Symmetrie: mz KS: X:N(3) Y:N(9) AX1:N0.147788 AX2:N0.084983 Kappa=1.020443;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3H-cyclopenta[d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3H-cyclopenta[d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.996267. 6-C#6n[#6c1h]1.5n[1h1h]#65c[#65c#5c] 4.0401 0.0000 -0.0345 0.0650 0.0000 -0.1743 0.0000 0.0000 -0.0493 -0.0486 0.0000 -0.0150 0.0377 0.0000 0.0000 0.2834 0.0115 0.0085 0.0000 0.0000 -0.0086 -0.0100 0.0000 0.0000 0.0309 -0.0150 Symmetrie: mz KS: X:N(3) Y:C(6) AX2:C0.168660 AX1:N0.096105 Kappa=1.015961;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chloro-6-aminopyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chloro-6-aminopyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]1.5n[1h1h]#6c[#6c1cl] 3.9059 0.0000 -0.0278 0.0183 0.0000 -0.1874 0.0000 0.0000 -0.0427 -0.0100 0.0000 -0.0098 0.0100 0.0000 0.0000 0.2759 -0.0080 0.0172 0.0000 0.0000 -0.0071 0.0098 0.0000 0.0000 0.0135 -0.0129 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.121353 AX1:N0.108438 Kappa=1.021284;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluoro-6-aminopyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluoro-6-aminopyridinium !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]1.5n[1h1h]#6c[#6c1f] 3.9712 0.0000 -0.0282 0.0236 0.0000 -0.1894 0.0000 0.0000 -0.0345 -0.0071 0.0000 -0.0080 0.0112 0.0000 0.0000 0.2825 -0.0193 0.0127 0.0000 0.0000 -0.0081 0.0112 0.0000 0.0000 0.0116 -0.0103 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.126846 AX1:N0.111490 Kappa=1.021857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridinuim ion !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]1.5n[1h1h]#6c[#6c1h] 3.9840 0.0000 -0.0346 0.0345 0.0000 -0.2014 0.0000 0.0000 -0.0457 -0.0240 0.0000 -0.0126 0.0162 0.0000 0.0000 0.2846 -0.0043 0.0089 0.0000 0.0000 -0.0096 0.0040 0.0000 0.0000 0.0188 -0.0136 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.131884 AX1:N0.107580 Kappa=1.019250;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-thiol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1h]1.5n[1s]#6c[#6c1h] 3.9402 0.0000 0.0548 -0.0407 0.0000 -0.1590 0.0000 0.0000 0.0531 0.0634 0.0000 0.0259 -0.0152 0.0000 0.0000 0.2639 0.0325 0.0145 0.0000 0.0000 0.0146 0.0004 0.0000 0.0000 -0.0171 0.0073 Symmetrie: mz KS: X:N(2) Y:N(8) AX1:N0.170054 AX2:N0.063886 Kappa=1.021428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminoisoquinolin-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminoisoquinolin-1-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c1n]#6c[#66c1h]1h 3.9219 0.0000 -0.0494 0.0483 0.0000 -0.1596 0.0000 0.0000 -0.0568 -0.0423 0.0000 -0.0284 0.0357 0.0000 0.0000 0.2445 0.0316 0.0176 0.0000 0.0000 0.0027 -0.0174 0.0000 0.0000 0.0254 -0.0021 Symmetrie: mz KS: X:N(3) Y:C(6) AX2:C0.191167 AX1:N0.089959 Kappa=1.024852;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridine-2-one !Degree of planarity (1 is planar): 0.999990. 6-C#6n[#6c@3c]#6c[#6c1h]1h 3.9367 0.0000 -0.0418 0.0434 0.0000 -0.1679 0.0000 0.0000 -0.0491 -0.0430 0.0000 -0.0229 0.0317 0.0000 0.0000 0.2407 0.0234 0.0194 0.0000 0.0000 0.0051 -0.0209 0.0000 0.0000 0.0190 -0.0138 Symmetrie: mz KS: X:N(8) Y:C(1) AX2:C0.180933 AX1:N0.100395 Kappa=1.017856;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c@5c]#6c[#6c1h]1h 3.9142 0.0000 0.0648 -0.0191 0.0000 -0.1582 0.0000 0.0000 0.0598 0.0340 0.0000 0.0449 -0.0020 0.0000 0.0000 0.2418 0.0065 0.0189 0.0000 0.0000 0.0150 -0.0126 0.0000 0.0000 -0.0279 0.0102 Symmetrie: mz KS: X:C(5) Y:N(7) AX1:C0.183914 AX2:N0.090479 Kappa=1.024020;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyridin-2-1H-one !Degree of planarity (1 is planar): 0.999611. 6-C#6n[#6c@6c]#6c[#6c1h]1h 3.9325 0.0000 -0.0405 0.0473 0.0000 -0.1657 0.0000 0.0000 -0.0494 -0.0430 0.0000 -0.0259 0.0326 0.0000 0.0000 0.2426 0.0265 0.0178 0.0000 0.0000 0.0044 -0.0196 0.0000 0.0000 0.0281 -0.0109 Symmetrie: mz KS: X:N(7) Y:C(5) AX2:C0.182618 AX1:N0.095296 Kappa=1.020562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#5n#65c]1h 3.9463 0.0000 0.0173 0.0413 0.0000 -0.1810 0.0000 0.0000 -0.0018 -0.0080 0.0000 0.0164 0.0153 0.0000 0.0000 0.2583 -0.0188 0.0202 0.0000 0.0000 0.0125 -0.0181 0.0000 0.0000 0.0017 0.0207 Symmetrie: mz KS: X:C(1) Y:N(10) AX1:C0.153957 AX2:N0.135154 Kappa=1.018202;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-amine !Degree of planarity (1 is planar): 0.996537. 6-C#6n[#6c]#65c[#5n#65c]1n 4.0353 0.0000 0.0357 0.0450 0.0000 -0.1738 0.0000 0.0000 0.0296 -0.0141 0.0000 0.0095 0.0259 0.0000 0.0000 0.2833 0.0234 0.0103 0.0000 0.0000 0.0042 -0.0008 0.0000 0.0000 0.0012 -0.0080 Symmetrie: mz KS: X:N(15) Y:C(1) AX1:N0.141982 AX2:C0.136865 Kappa=1.017046;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#5n#65c]1o 3.9879 0.0000 0.0293 -0.0690 0.0000 -0.1908 0.0000 0.0000 0.0136 0.0426 0.0000 0.0059 -0.0406 0.0000 0.0000 0.3030 -0.0338 0.0137 0.0000 0.0000 0.0030 0.0080 0.0000 0.0000 -0.0069 0.0284 Symmetrie: mz KS: X:N(10) Y:O(12) AX1:N0.132370 AX2:O0.061372 Kappa=1.017871;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)furo[2.3-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)furo[2.3-c]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#5o#65c]1h 3.9421 0.0000 0.0226 0.0334 0.0000 -0.1733 0.0000 0.0000 0.0079 0.0001 0.0000 0.0048 0.0196 0.0000 0.0000 0.2571 0.0223 0.0170 0.0000 0.0000 0.0115 -0.0128 0.0000 0.0000 -0.0006 0.0015 Symmetrie: mz KS: X:N(13) Y:C(1) AX2:C0.157331 AX1:N0.137383 Kappa=1.021912;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#65c#5c]1h 3.9404 0.0000 0.0167 0.0325 0.0000 -0.1947 0.0000 0.0000 0.0008 -0.0043 0.0000 0.0049 0.0210 0.0000 0.0000 0.2546 0.0221 0.0182 0.0000 0.0000 0.0088 -0.0135 0.0000 0.0000 0.0052 -0.0028 Symmetrie: mz KS: X:N(7) Y:C(5) AX2:C0.148257 AX1:N0.131183 Kappa=1.019173;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine !Degree of planarity (1 is planar): 0.999878. 6-C#6n[#6c]#65c[#65c#5c]@5c 4.0074 0.0000 0.0157 0.0206 0.0000 -0.1818 0.0000 0.0000 0.0008 0.0010 0.0000 0.0020 0.0133 0.0000 0.0000 0.2621 0.0316 0.0118 0.0000 0.0000 0.0056 -0.0049 0.0000 0.0000 0.0127 0.0002 Symmetrie: mz KS: X:N(7) Y:C(10) AX1:N0.126180 AX2:C0.124945 Kappa=1.019608;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#65n#5c]1h 3.9621 0.0000 0.0331 0.0269 0.0000 -0.1835 0.0000 0.0000 0.0237 0.0017 0.0000 0.0165 0.0143 0.0000 0.0000 0.2562 0.0330 0.0188 0.0000 0.0000 0.0154 -0.0140 0.0000 0.0000 -0.0013 -0.0028 Symmetrie: mz KS: X:N(2) Y:C(5) AX1:N0.153063 AX2:C0.129699 Kappa=1.019388;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#65c[#65n#5c]1o 3.9836 0.0000 0.0459 0.0582 0.0000 -0.2058 0.0000 0.0000 0.0402 -0.0419 0.0000 0.0184 0.0281 0.0000 0.0000 0.2931 0.0322 0.0116 0.0000 0.0000 0.0094 -0.0069 0.0000 0.0000 -0.0244 -0.0422 Symmetrie: mz KS: X:N(7) Y:C(4) AX1:N0.155784 AX2:C0.131225 Kappa=1.018545;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#66c[#66c#6c]1c 4.0344 0.0000 0.0217 0.0207 0.0000 -0.1924 0.0000 0.0000 0.0206 0.0000 0.0000 0.0128 0.0154 0.0000 0.0000 0.2606 0.0323 0.0127 0.0000 0.0000 0.0127 -0.0035 0.0000 0.0000 0.0100 0.0079 Symmetrie: mz KS: X:N(3) Y:C(11) AX1:N0.148303 AX2:C0.107679 Kappa=1.018285;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#66c[#66c#6c]1h 3.9620 0.0000 0.0197 0.0251 0.0000 -0.1897 0.0000 0.0000 0.0305 -0.0063 0.0000 0.0134 0.0175 0.0000 0.0000 0.2520 0.0398 0.0169 0.0000 0.0000 0.0134 -0.0134 0.0000 0.0000 -0.0021 -0.0141 Symmetrie: mz KS: X:N(11) Y:C(3) AX1:N0.152989 AX2:C0.122041 Kappa=1.020459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#66c[#66c#6c]1o 4.0034 0.0000 0.0418 0.0649 0.0000 -0.2061 0.0000 0.0000 0.0426 -0.0455 0.0000 0.0182 0.0314 0.0000 0.0000 0.3020 0.0464 0.0122 0.0000 0.0000 0.0064 -0.0049 0.0000 0.0000 -0.0185 -0.0238 Symmetrie: mz KS: X:N(2) Y:C(5) AX1:N0.156887 AX2:C0.118350 Kappa=1.018617;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-amine !Degree of planarity (1 is planar): 0.999819. 6-C#6n[#6c]#6c[#65c1h]1h 3.9710 0.0000 0.0370 0.0104 0.0000 -0.1700 0.0000 0.0000 0.0205 -0.0005 0.0000 0.0320 0.0069 0.0000 0.0000 0.2554 0.0138 0.0193 0.0000 0.0000 0.0145 -0.0179 0.0000 0.0000 -0.0156 -0.0062 Symmetrie: mz KS: X:C(3) Y:N(15) AX1:C0.162323 AX2:N0.112305 Kappa=1.018211;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)furo[2.3-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)furo[2.3-c]pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#65c1h]@5c 4.0148 0.0000 0.0002 0.0403 0.0000 -0.1688 0.0000 0.0000 0.0025 -0.0124 0.0000 -0.0098 0.0198 0.0000 0.0000 0.2631 0.0370 0.0097 0.0000 0.0000 0.0089 -0.0078 0.0000 0.0000 0.0100 0.0062 Symmetrie: mz KS: X:N(13) Y:C(6) AX2:C0.141570 AX1:N0.113920 Kappa=1.019703;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#65n1h]1h 3.9802 0.0000 -0.0092 0.0372 0.0000 -0.1542 0.0000 0.0000 -0.0042 -0.0112 0.0000 -0.0214 0.0283 0.0000 0.0000 0.2495 0.0328 0.0218 0.0000 0.0000 0.0065 -0.0162 0.0000 0.0000 0.0038 -0.0083 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.180327 AX1:N0.097501 Kappa=1.017888;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1c]1c 4.0937 0.0000 0.0000 0.0000 0.0000 -0.1761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2669 0.0000 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:N(5) Y:C(2) AX2:C0.154494 AX1:N0.100682 Kappa=1.012604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloroisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloroisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1cl]1h 3.8929 0.0000 0.0020 0.0264 0.0000 -0.1677 0.0000 0.0000 -0.0032 -0.0020 0.0000 -0.0096 0.0269 0.0000 0.0000 0.2482 0.0350 0.0280 0.0000 0.0000 0.0047 -0.0094 0.0000 0.0000 0.0065 -0.0115 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.168516 AX1:N0.110551 Kappa=1.022610;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoroisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoroisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1f]1h 3.9337 0.0000 0.0003 0.0321 0.0000 -0.1593 0.0000 0.0000 0.0001 -0.0039 0.0000 -0.0096 0.0284 0.0000 0.0000 0.2462 0.0292 0.0243 0.0000 0.0000 0.0029 -0.0093 0.0000 0.0000 0.0032 -0.0106 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.174085 AX1:N0.108434 Kappa=1.024809;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1h]1h 3.9721 0.0000 -0.0076 0.0425 0.0000 -0.1786 0.0000 0.0000 -0.0096 -0.0202 0.0000 -0.0150 0.0312 0.0000 0.0000 0.2583 0.0394 0.0189 0.0000 0.0000 0.0045 -0.0150 0.0000 0.0000 0.0150 0.0033 Symmetrie: mz KS: X:N(11) Y:C(2) AX2:C0.169862 AX1:N0.105587 Kappa=1.018781;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1h]1o 4.0253 0.0000 0.0126 -0.0826 0.0000 -0.1766 0.0000 0.0000 0.0160 0.0624 0.0000 -0.0057 -0.0502 0.0000 0.0000 0.2959 -0.0601 0.0128 0.0000 0.0000 -0.0030 0.0136 0.0000 0.0000 0.0035 0.0251 Symmetrie: mz KS: X:N(11) Y:O(1) AX1:N0.117021 AX2:O0.045980 Kappa=1.016989;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylisoquinolin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylisoquinolin-4-amine !Degree of planarity (1 is planar): 0.999993. 6-C#6n[#6c]#6c[#66c1n]1c 4.0592 0.0000 0.0031 0.0303 0.0000 -0.1432 0.0000 0.0000 -0.0003 -0.0050 0.0000 -0.0077 0.0275 0.0000 0.0000 0.2533 0.0270 0.0191 0.0000 0.0000 0.0022 -0.0045 0.0000 0.0000 0.0162 0.0101 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.149052 AX1:N0.110102 Kappa=1.017056;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylisoquinolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylisoquinolin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1o]1c 4.0539 0.0000 0.0021 0.0367 0.0000 -0.1433 0.0000 0.0000 -0.0013 -0.0062 0.0000 -0.0097 0.0285 0.0000 0.0000 0.2510 0.0188 0.0201 0.0000 0.0000 0.0024 -0.0045 0.0000 0.0000 0.0200 0.0134 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.158242 AX1:N0.106799 Kappa=1.018145;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-3.4-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-3.4-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#66c1o]1o 4.0394 0.0000 0.0294 -0.0824 0.0000 -0.1402 0.0000 0.0000 0.0354 0.0548 0.0000 0.0010 -0.0517 0.0000 0.0000 0.2896 -0.0473 0.0202 0.0000 0.0000 -0.0003 0.0123 0.0000 0.0000 -0.0032 0.0228 Symmetrie: mz KS: X:N(12) Y:O(1) AX1:N0.130714 AX2:O0.034248 Kappa=1.017463;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-ethynylpyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-ethynylpyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1.5c]1h 4.0044 0.0000 0.0094 0.0363 0.0000 -0.2090 0.0000 0.0000 0.0098 -0.0068 0.0000 -0.0017 0.0235 0.0000 0.0000 0.2648 0.0348 0.0166 0.0000 0.0000 0.0108 -0.0159 0.0000 0.0000 -0.0021 0.0001 Symmetrie: mz KS: X:N(5) Y:C(3) AX2:C0.148769 AX1:N0.130528 Kappa=1.014054;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1c]1c 4.0891 0.0000 0.0047 0.0307 0.0000 -0.1851 0.0000 0.0000 0.0047 -0.0105 0.0000 0.0014 0.0256 0.0000 0.0000 0.2694 0.0349 0.0134 0.0000 0.0000 0.0033 -0.0067 0.0000 0.0000 0.0125 0.0100 Symmetrie: mz KS: X:N(11) Y:C(3) AX2:C0.130954 AX1:N0.128233 Kappa=1.013831;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1c]1cl 4.0671 0.0000 -0.0908 -0.0066 0.0000 -0.1388 0.0000 0.0000 -0.1039 -0.0151 0.0000 -0.0227 -0.0148 0.0000 0.0000 0.2633 -0.0061 0.0183 0.0000 0.0000 -0.0090 0.0061 0.0000 0.0000 0.0076 0.0109 Symmetrie: mz KS: X:Cl(1) Y:N(3) AX2:N0.150953 AX1:Cl-0.022940 Kappa=1.010328;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1c]1f 3.9711 0.0000 -0.1304 -0.0058 0.0000 -0.1491 0.0000 0.0000 -0.1188 -0.0172 0.0000 -0.0527 -0.0147 0.0000 0.0000 0.2923 0.0024 0.0247 0.0000 0.0000 -0.0241 0.0054 0.0000 0.0000 0.0182 0.0051 Symmetrie: mz KS: X:F(1) Y:N(3) AX2:N0.160007 AX1:F-0.009583 Kappa=1.020342;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1c]1h 3.9739 0.0000 0.0092 0.0393 0.0000 -0.1763 0.0000 0.0000 0.0099 -0.0147 0.0000 -0.0029 0.0222 0.0000 0.0000 0.2559 0.0403 0.0190 0.0000 0.0000 0.0063 -0.0126 0.0000 0.0000 0.0103 0.0048 Symmetrie: mz KS: X:N(10) Y:C(1) AX1:N0.130357 Kappa=1.017803;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-amine !Degree of planarity (1 is planar): 0.997597. 6-C#6n[#6c]#6c[#6c1c]1n 4.0400 0.0000 0.0170 -0.0504 0.0000 -0.1863 0.0000 0.0000 0.0224 0.0244 0.0000 0.0007 -0.0272 0.0000 0.0000 0.2848 -0.0440 0.0089 0.0000 0.0000 -0.0022 -0.0009 0.0000 0.0000 0.0059 0.0161 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.130405 AX2:N0.082506 Kappa=1.016717;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1c]1o 4.0207 0.0000 0.0317 -0.0741 0.0000 -0.1765 0.0000 0.0000 0.0377 0.0542 0.0000 0.0093 -0.0421 0.0000 0.0000 0.2946 -0.0560 0.0136 0.0000 0.0000 0.0021 0.0096 0.0000 0.0000 -0.0095 0.0258 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.143273 AX2:O0.043635 Kappa=1.017600;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-3-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-3-methylpyridine !Degree of planarity (1 is planar): 0.999374. 6-C#6n[#6c]#6c[#6c1c]@5c 4.0046 0.0000 0.0092 0.0284 0.0000 -0.1727 0.0000 0.0000 0.0017 -0.0141 0.0000 -0.0062 0.0208 0.0000 0.0000 0.2542 0.0443 0.0139 0.0000 0.0000 0.0014 -0.0054 0.0000 0.0000 0.0149 -0.0088 Symmetrie: mz KS: X:N(6) Y:C(2) AX2:C0.128171 AX1:N0.118418 Kappa=1.019561;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1cl]1c 3.9834 0.0000 0.0164 0.0143 0.0000 -0.1806 0.0000 0.0000 0.0030 0.0090 0.0000 0.0018 0.0185 0.0000 0.0000 0.2567 0.0171 0.0207 0.0000 0.0000 0.0066 0.0020 0.0000 0.0000 0.0190 0.0060 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.137743 AX1:N0.127469 Kappa=1.017140;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dichloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dichloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1cl]1cl 4.0426 0.0000 0.0440 0.0674 0.0000 -0.1436 0.0000 0.0000 0.0624 -0.0485 0.0000 -0.0012 0.0246 0.0000 0.0000 0.2653 0.0375 0.0239 0.0000 0.0000 0.0014 -0.0059 0.0000 0.0000 0.0133 -0.0064 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.148714 AX2:C0.138329 Kappa=1.011017;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-chloro-4-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-chloro-4-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1cl]1h 3.8882 0.0000 0.0178 0.0279 0.0000 -0.1911 0.0000 0.0000 0.0071 0.0009 0.0000 0.0020 0.0201 0.0000 0.0000 0.2501 0.0217 0.0243 0.0000 0.0000 0.0046 -0.0076 0.0000 0.0000 0.0062 0.0001 Symmetrie: mz KS: X:N(5) Y:C(7) AX2:C0.153926 AX1:N0.132707 Kappa=1.017902;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1f]1c 4.0295 0.0000 0.0154 0.0216 0.0000 -0.1770 0.0000 0.0000 0.0058 0.0090 0.0000 0.0036 0.0195 0.0000 0.0000 0.2549 0.0111 0.0184 0.0000 0.0000 0.0064 0.0016 0.0000 0.0000 0.0185 0.0094 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.145019 AX1:N0.128852 Kappa=1.018074;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-difluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-difluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1f]1f 3.9405 0.0000 0.0654 0.1107 0.0000 -0.1441 0.0000 0.0000 0.0790 -0.0633 0.0000 0.0135 0.0507 0.0000 0.0000 0.2851 0.0428 0.0298 0.0000 0.0000 0.0083 -0.0171 0.0000 0.0000 0.0034 -0.0140 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.161255 AX2:C0.145642 Kappa=1.022164;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-fluoro-4-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-fluoro-4-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1f]1h 3.9393 0.0000 0.0168 0.0338 0.0000 -0.1880 0.0000 0.0000 0.0081 -0.0021 0.0000 0.0031 0.0207 0.0000 0.0000 0.2509 0.0144 0.0229 0.0000 0.0000 0.0045 -0.0088 0.0000 0.0000 0.0055 -0.0004 Symmetrie: mz KS: X:N(5) Y:C(7) AX2:C0.157770 AX1:N0.132658 Kappa=1.018955;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1.5c[3c] 4.0101 0.0000 0.0129 0.0500 0.0000 -0.1736 0.0000 0.0000 0.0080 -0.0149 0.0000 -0.0044 0.0185 0.0000 0.0000 0.2694 0.0303 0.0071 0.0000 0.0000 -0.0032 -0.0031 0.0000 0.0000 0.0111 0.0121 Symmetrie: mz KS: X:N(4) Y:C(8) AX2:C0.139288 AX1:N0.121020 Kappa=1.022005;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1c 4.0263 0.0000 0.0047 0.0259 0.0000 -0.1912 0.0000 0.0000 0.0064 -0.0087 0.0000 0.0003 0.0244 0.0000 0.0000 0.2571 0.0277 0.0129 0.0000 0.0000 0.0079 -0.0055 0.0000 0.0000 0.0102 -0.0037 Symmetrie: mz KS: X:N(10) Y:C(3) AX2:C0.140672 AX1:N0.127208 Kappa=1.018281;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1cl 4.0412 0.0000 -0.0900 -0.0091 0.0000 -0.1499 0.0000 0.0000 -0.0999 -0.0138 0.0000 -0.0224 -0.0149 0.0000 0.0000 0.2669 -0.0001 0.0165 0.0000 0.0000 -0.0096 0.0055 0.0000 0.0000 0.0023 0.0111 Symmetrie: mz KS: X:Cl(7) Y:N(1) AX2:N0.149233 AX1:Cl-0.017887 Kappa=1.013060;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1f 3.9699 0.0000 -0.1296 -0.0093 0.0000 -0.1601 0.0000 0.0000 -0.1145 -0.0141 0.0000 -0.0524 -0.0152 0.0000 0.0000 0.2983 0.0026 0.0236 0.0000 0.0000 -0.0251 0.0055 0.0000 0.0000 0.0130 0.0047 Symmetrie: mz KS: X:F(7) Y:N(1) AX2:N0.157220 AX1:F-0.005079 Kappa=1.020246;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1h 3.9567 0.0000 0.0095 0.0372 0.0000 -0.1860 0.0000 0.0000 0.0066 -0.0138 0.0000 -0.0013 0.0243 0.0000 0.0000 0.2556 0.0364 0.0175 0.0000 0.0000 0.0080 -0.0140 0.0000 0.0000 0.0100 -0.0015 Symmetrie: mz KS: X:N(10) Y:C(3) AX1:N0.129931 Kappa=1.019327;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine-2.6-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine-2.6-diamine !Degree of planarity (1 is planar): 0.998529. 6-C#6n[#6c]#6c[#6c1h]1n 4.0395 0.0000 0.0080 -0.0535 0.0000 -0.1979 0.0000 0.0000 0.0154 0.0307 0.0000 -0.0031 -0.0271 0.0000 0.0000 0.2855 -0.0457 0.0063 0.0000 0.0000 0.0014 0.0035 0.0000 0.0000 0.0063 0.0193 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.128612 AX2:N0.083997 Kappa=1.014745;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]1o 4.0088 0.0000 0.0309 -0.0736 0.0000 -0.2036 0.0000 0.0000 0.0286 0.0524 0.0000 0.0076 -0.0389 0.0000 0.0000 0.3025 -0.0455 0.0112 0.0000 0.0000 0.0014 0.0074 0.0000 0.0000 -0.0051 0.0224 Symmetrie: mz KS: X:N(8) Y:O(1) AX1:N0.141870 AX2:O0.055414 Kappa=1.016929;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]@5c 4.0093 0.0000 0.0089 0.0359 0.0000 -0.1861 0.0000 0.0000 0.0019 -0.0100 0.0000 -0.0032 0.0177 0.0000 0.0000 0.2648 0.0286 0.0112 0.0000 0.0000 0.0024 -0.0053 0.0000 0.0000 0.0177 0.0105 Symmetrie: mz KS: X:N(7) Y:C(11) AX2:C0.138044 AX1:N0.122754 Kappa=1.019902;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)pyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1h]@5n 3.9831 0.0000 0.0178 0.0792 0.0000 -0.1734 0.0000 0.0000 0.0375 -0.0383 0.0000 0.0035 0.0295 0.0000 0.0000 0.2786 0.0259 0.0134 0.0000 0.0000 -0.0003 -0.0125 0.0000 0.0000 -0.0134 0.0042 Symmetrie: mz KS: X:N(11) Y:C(7) AX2:C0.139553 AX1:N0.134012 Kappa=1.023126;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpyridine !Degree of planarity (1 is planar): 0.999692. 6-C#6n[#6c]#6c[#6c1h]@6c 4.0224 0.0000 0.0057 0.0295 0.0000 -0.1854 0.0000 0.0000 -0.0019 -0.0069 0.0000 -0.0041 0.0189 0.0000 0.0000 0.2606 0.0278 0.0105 0.0000 0.0000 0.0023 -0.0070 0.0000 0.0000 0.0172 0.0045 Symmetrie: mz KS: X:N(12) Y:C(8) AX2:C0.138920 AX1:N0.122308 Kappa=1.019214;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(6-aminopyridin-2-yl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(6-aminopyridin-2-yl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 0.999862. 6-C#6n[#6c]#6c[#6c1h]@6n 3.9971 0.0000 0.0182 0.0776 0.0000 -0.1643 0.0000 0.0000 0.0401 -0.0560 0.0000 -0.0031 0.0348 0.0000 0.0000 0.2680 0.0503 0.0140 0.0000 0.0000 0.0087 -0.0155 0.0000 0.0000 0.0039 -0.0230 Symmetrie: mz KS: X:N(3) Y:C(12) AX2:C0.147741 AX1:N0.136064 Kappa=1.019767;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridin-3-amine !Degree of planarity (1 is planar): 0.999988. 6-C#6n[#6c]#6c[#6c1n]1c 4.0440 0.0000 0.0185 0.0220 0.0000 -0.1563 0.0000 0.0000 0.0138 0.0027 0.0000 0.0047 0.0209 0.0000 0.0000 0.2538 0.0239 0.0172 0.0000 0.0000 0.0071 -0.0031 0.0000 0.0000 0.0131 0.0106 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.132212 AX2:C0.128338 Kappa=1.017645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridine-3.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridine-3.4-diamine !Degree of planarity (1 is planar): 0.999992. 6-C#6n[#6c]#6c[#6c1n]1cl 4.0792 0.0000 0.0412 0.0849 0.0000 -0.1178 0.0000 0.0000 0.0826 -0.0689 0.0000 -0.0055 0.0271 0.0000 0.0000 0.2540 0.0472 0.0193 0.0000 0.0000 0.0018 -0.0127 0.0000 0.0000 0.0067 -0.0077 Symmetrie: mz KS: X:N(3) Y:C(8) AX1:N0.149961 AX2:C0.144438 Kappa=1.010152;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridin-3-amine !Degree of planarity (1 is planar): 0.999941. 6-C#6n[#6c]#6c[#6c1n]1f 3.9796 0.0000 0.0649 0.1153 0.0000 -0.1232 0.0000 0.0000 0.0954 -0.0737 0.0000 0.0151 0.0515 0.0000 0.0000 0.2802 0.0580 0.0271 0.0000 0.0000 0.0121 -0.0211 0.0000 0.0000 -0.0071 -0.0149 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.167378 AX2:C0.136468 Kappa=1.020284;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminopyridine !Degree of planarity (1 is planar): 0.999994. 6-C#6n[#6c]#6c[#6c1n]1h 3.9528 0.0000 0.0148 0.0317 0.0000 -0.1485 0.0000 0.0000 -0.0021 -0.0180 0.0000 0.0144 0.0162 0.0000 0.0000 0.2462 0.0171 0.0212 0.0000 0.0000 0.0084 -0.0118 0.0000 0.0000 0.0007 -0.0074 Symmetrie: mz KS: X:C(1) Y:N(5) AX1:C0.137140 AX2:N0.136610 Kappa=1.019993;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-diaminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,3-diaminopyridine !Degree of planarity (1 is planar): 0.996389. 6-C#6n[#6c]#6c[#6c1n]1n 4.0275 0.0000 0.0264 0.0404 0.0000 -0.1672 0.0000 0.0000 0.0303 -0.0191 0.0000 0.0086 0.0278 0.0000 0.0000 0.2734 0.0339 0.0143 0.0000 0.0000 0.0062 0.0004 0.0000 0.0000 -0.0016 -0.0199 Symmetrie: mz KS: X:N(3) Y:C(2) AX1:N0.138989 AX2:C0.125122 Kappa=1.016999;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-4-hydroxy-5-nitrosylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-4-hydroxy-5-nitrosylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1n]1o 3.9717 0.0000 0.0408 0.0555 0.0000 -0.2134 0.0000 0.0000 0.0208 -0.0373 0.0000 0.0046 0.0292 0.0000 0.0000 0.2948 0.0455 0.0097 0.0000 0.0000 0.0022 -0.0032 0.0000 0.0000 -0.0030 -0.0342 Symmetrie: mz KS: X:N(5) Y:C(2) AX1:N0.135153 AX2:C0.127750 Kappa=1.019103;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1o]1c 4.0477 0.0000 0.0177 0.0288 0.0000 -0.1574 0.0000 0.0000 0.0130 0.0006 0.0000 0.0029 0.0218 0.0000 0.0000 0.2526 0.0166 0.0187 0.0000 0.0000 0.0071 -0.0033 0.0000 0.0000 0.0175 0.0134 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.136628 AX1:N0.130134 Kappa=1.017743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1o]1cl 4.0811 0.0000 0.0444 0.0843 0.0000 -0.1141 0.0000 0.0000 0.0843 -0.0640 0.0000 -0.0012 0.0253 0.0000 0.0000 0.2548 0.0376 0.0219 0.0000 0.0000 0.0005 -0.0093 0.0000 0.0000 0.0071 -0.0021 Symmetrie: mz KS: X:N(8) Y:C(3) AX1:N0.156396 AX2:C0.138311 Kappa=1.010938;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1o]1f 3.9797 0.0000 0.0653 0.1203 0.0000 -0.1255 0.0000 0.0000 0.0952 -0.0748 0.0000 0.0133 0.0517 0.0000 0.0000 0.2810 0.0486 0.0280 0.0000 0.0000 0.0096 -0.0205 0.0000 0.0000 -0.0026 -0.0108 Symmetrie: mz KS: X:N(8) Y:C(3) AX1:N0.166751 AX2:C0.142652 Kappa=1.020555;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylpyrimidin-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylpyrimidin-5-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1o]1h 3.9333 0.0000 0.0203 0.0327 0.0000 -0.1773 0.0000 0.0000 0.0077 -0.0027 0.0000 0.0029 0.0209 0.0000 0.0000 0.2504 0.0178 0.0219 0.0000 0.0000 0.0047 -0.0086 0.0000 0.0000 0.0033 0.0015 Symmetrie: mz KS: X:N(5) Y:C(7) AX2:C0.150429 AX1:N0.133656 Kappa=1.019607;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:07 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridin-3-ol !Degree of planarity (1 is planar): 0.993809. 6-C#6n[#6c]#6c[#6c1o]1n 4.0308 0.0000 0.0244 0.0480 0.0000 -0.1610 0.0000 0.0000 0.0327 -0.0232 0.0000 0.0084 0.0286 0.0000 0.0000 0.2712 0.0234 0.0155 0.0000 0.0000 0.0049 -0.0005 0.0000 0.0000 -0.0027 -0.0117 Symmetrie: mz KS: X:N(6) Y:C(4) AX1:N0.138829 AX2:C0.132781 Kappa=1.017049;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:07 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine-2.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine-2.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6c1o]1o 4.1001 0.0000 0.0541 -0.0905 0.0000 -0.1839 0.0000 0.0000 0.0569 0.0586 0.0000 0.0134 -0.0420 0.0000 0.0000 0.3441 -0.0449 0.0277 0.0000 0.0000 0.0018 0.0042 0.0000 0.0000 -0.0165 0.0169 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.151746 AX2:O0.037335 Kappa=1.010731;=0.924125;=0.924125;=0.924125;=0.924125;=0.924125; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1H-pyrazole-4-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1H-pyrazole-4-yl)pyrimidine !Degree of planarity (1 is planar): 0.999714. 6-C#6n[#6c]#6c[#6c@5c]1h 3.9529 0.0000 0.0111 0.0307 0.0000 -0.1758 0.0000 0.0000 0.0159 -0.0086 0.0000 0.0020 0.0245 0.0000 0.0000 0.2518 0.0432 0.0197 0.0000 0.0000 0.0081 -0.0143 0.0000 0.0000 0.0022 -0.0117 Symmetrie: mz KS: X:N(10) Y:C(6) AX2:C0.138151 AX1:N0.134347 Kappa=1.020823;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999418. 6-C#6n[#6c]#6c[#6c@6c]1h 3.9428 0.0000 0.0099 0.0313 0.0000 -0.1797 0.0000 0.0000 0.0136 -0.0076 0.0000 0.0015 0.0237 0.0000 0.0000 0.2497 0.0426 0.0163 0.0000 0.0000 0.0076 -0.0141 0.0000 0.0000 0.0031 -0.0119 Symmetrie: mz KS: X:N(11) Y:C(1) AX2:C0.138894 AX1:N0.133129 Kappa=1.022333;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrazin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrazin-2-amine !Degree of planarity (1 is planar): 0.999990. 6-C#6n[#6c]#6c[#6n1.5n]1c 4.0354 0.0000 0.0020 0.0230 0.0000 -0.1564 0.0000 0.0000 -0.0177 -0.0152 0.0000 0.0113 0.0183 0.0000 0.0000 0.2508 -0.0162 0.0188 0.0000 0.0000 -0.0044 -0.0094 0.0000 0.0000 -0.0035 0.0025 Symmetrie: mz KS: X:C(2) Y:N(5) AX2:N0.140869 AX1:C0.118961 Kappa=1.020105;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1c]1c 4.0438 0.0000 0.0000 0.0000 0.0001 -0.1813 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.2554 0.0000 0.0181 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:N(3) Y:C(7) AX1:N0.132185 AX2:C0.126741 Kappa=1.018231;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1c]1cl 4.0596 0.0000 0.0339 0.0762 0.0000 -0.1379 0.0000 0.0000 0.0723 -0.0617 0.0000 -0.0041 0.0270 0.0000 0.0000 0.2536 0.0395 0.0180 0.0000 0.0000 -0.0002 -0.0094 0.0000 0.0000 0.0131 -0.0113 Symmetrie: mz KS: X:N(6) Y:C(2) AX1:N0.153546 AX2:C0.129797 Kappa=1.011784;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-3-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-3-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1c]1f 3.9663 0.0000 0.0498 -0.1150 0.0000 -0.1454 0.0000 0.0000 0.0900 0.0826 0.0000 0.0113 -0.0508 0.0000 0.0000 0.2750 -0.0545 0.0261 0.0000 0.0000 0.0100 0.0187 0.0000 0.0000 -0.0057 0.0306 Symmetrie: mz KS: X:N(6) Y:F(8) AX1:N0.163316 AX2:F-0.004332 Kappa=1.020743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1c]1h 3.9679 0.0000 0.0058 0.0329 0.0000 -0.1748 0.0000 0.0000 0.0129 -0.0085 0.0000 -0.0002 0.0239 0.0000 0.0000 0.2526 0.0341 0.0221 0.0000 0.0000 0.0076 -0.0116 0.0000 0.0000 0.0046 -0.0086 Symmetrie: mz KS: X:N(6) Y:C(2) AX2:C0.141398 AX1:N0.133570 Kappa=1.020693;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrazin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrazin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1c]1o 4.0089 0.0000 0.0309 -0.0692 0.0000 -0.1743 0.0000 0.0000 0.0437 0.0520 0.0000 0.0113 -0.0393 0.0000 0.0000 0.2882 -0.0429 0.0164 0.0000 0.0000 0.0045 0.0057 0.0000 0.0000 -0.0202 0.0326 Symmetrie: mz KS: X:N(6) Y:O(8) AX1:N0.148188 AX2:O0.048133 Kappa=1.018987;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-3-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-3-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1cl]1c 3.9904 0.0000 0.0000 0.0000 0.0001 -0.1811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2567 0.0000 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:N(3) Y:C(7) AX1:N0.132630 AX2:C0.129797 Kappa=1.017791;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-3-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-3-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1f]1c 4.0142 0.0000 0.0179 0.0160 0.0000 -0.1751 0.0000 0.0000 0.0091 0.0167 0.0000 0.0076 0.0166 0.0000 0.0000 0.2551 0.0032 0.0197 0.0000 0.0000 0.0082 0.0055 0.0000 0.0000 0.0189 0.0131 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.135380 AX1:N0.135180 Kappa=1.020743;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1h]1c 4.0556 0.0000 0.0016 0.0326 0.0000 -0.1899 0.0000 0.0000 -0.0004 -0.0065 0.0000 -0.0002 0.0227 0.0000 0.0000 0.2631 0.0183 0.0133 0.0000 0.0000 -0.0034 -0.0065 0.0000 0.0000 0.0171 0.0114 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.141398 AX1:N0.126895 Kappa=1.017031;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1h]1h 3.9655 0.0000 0.0036 0.0370 0.0000 -0.1829 0.0000 0.0000 0.0033 -0.0116 0.0000 0.0010 0.0233 0.0000 0.0000 0.2538 0.0254 0.0202 0.0000 0.0000 0.0062 -0.0118 0.0000 0.0000 0.0054 -0.0016 Symmetrie: mz KS: X:N(3) Y:C(2) AX2:C0.147940 AX1:N0.131857 Kappa=1.018413;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrazin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrazin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[#6n1o]1c 4.0280 0.0000 0.0225 0.0128 0.0000 -0.1681 0.0000 0.0000 0.0105 0.0181 0.0000 0.0099 0.0165 0.0000 0.0000 0.2548 0.0056 0.0192 0.0000 0.0000 0.0081 0.0044 0.0000 0.0000 0.0164 0.0127 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.139102 AX2:C0.126235 Kappa=1.018964;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridin-3-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[1.5n#6c]1cl 4.0695 0.0000 0.0485 0.0777 0.0000 -0.1061 0.0000 0.0000 0.0846 -0.0610 0.0000 0.0012 0.0242 0.0000 0.0000 0.2519 0.0435 0.0212 0.0000 0.0000 0.0014 -0.0087 0.0000 0.0000 0.0041 -0.0060 Symmetrie: mz KS: X:N(3) Y:C(7) AX1:N0.157657 AX2:C0.129663 Kappa=1.011440;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-hydroxypyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-hydroxypyridine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[1.5n#6c]1o 3.9928 0.0000 -0.0764 0.0127 0.0000 -0.1454 0.0000 0.0000 -0.0713 -0.0233 0.0000 -0.0429 -0.0039 0.0000 0.0000 0.2766 0.0324 0.0153 0.0000 0.0000 -0.0088 -0.0019 0.0000 0.0000 0.0422 0.0069 Symmetrie: mz KS: X:O(8) Y:N(6) AX2:N0.153948 AX1:O0.035845 Kappa=1.019591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[2o#6n]1h 3.9047 0.0000 0.0401 0.0170 0.0000 -0.2015 0.0000 0.0000 0.0376 0.0180 0.0000 0.0326 0.0106 0.0000 0.0000 0.2440 0.0249 0.0214 0.0000 0.0000 0.0145 -0.0014 0.0000 0.0000 -0.0043 -0.0154 Symmetrie: mz KS: X:N(4) Y:C(2) AX1:N0.176913 AX2:C0.073501 Kappa=1.027519;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxypyrazin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxypyrazin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[2o#6n]1o 3.9960 0.0000 0.0616 -0.0455 0.0000 -0.1758 0.0000 0.0000 0.0518 0.0135 0.0000 0.0332 -0.0255 0.0000 0.0000 0.2860 -0.0336 0.0184 0.0000 0.0000 0.0110 -0.0079 0.0000 0.0000 -0.0226 0.0275 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.174192 AX2:O0.060899 Kappa=1.020232;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylpyrazin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylpyrazin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6c[2o#6n]@6c 4.0170 0.0000 0.0297 0.0027 0.0000 -0.1699 0.0000 0.0000 0.0229 -0.0304 0.0000 0.0157 -0.0031 0.0000 0.0000 0.2478 -0.0211 0.0172 0.0000 0.0000 0.0090 -0.0072 0.0000 0.0000 0.0021 0.0105 Symmetrie: mz KS: X:N(10) Y:C(4) AX1:N0.153772 AX2:C0.060417 Kappa=1.021067;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1.5c[3c] 3.9978 0.0000 0.0000 0.0000 -0.0485 0.0864 0.0000 0.0000 -0.1612 0.0000 0.2624 0.0000 0.0000 0.1834 0.0000 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0138 0.0000 0.0000 0.0000 0.0059 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(4) AX2:N0.123494 AX1:C0.105850 Kappa=1.023828;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1.5n[1c1h] 4.0020 0.0000 0.0198 0.0290 0.0000 -0.2004 0.0000 0.0000 0.0080 -0.0112 0.0000 0.0024 0.0035 0.0000 0.0000 0.3017 0.0506 0.0107 0.0000 0.0000 -0.0004 0.0060 0.0000 0.0000 0.0011 -0.0296 Symmetrie: mz KS: X:N(4) Y:N(8) AX1:N0.120294 AX2:N0.113916 Kappa=1.020101;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1.5n[1h1h] 4.0112 0.0000 0.0165 0.0363 0.0000 -0.2057 0.0000 0.0000 0.0123 -0.0120 0.0000 0.0033 0.0077 0.0000 0.0000 0.3057 0.0476 0.0091 0.0000 0.0000 -0.0027 0.0043 0.0000 0.0000 -0.0125 -0.0230 Symmetrie: mz KS: X:N(5) Y:N(6) AX1:N0.119797 AX2:N0.119786 Kappa=1.018075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylpyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylpyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1.5n[@6c1h] 3.9953 0.0000 0.0182 0.0435 0.0000 -0.1916 0.0000 0.0000 0.0280 -0.0113 0.0000 0.0052 0.0045 0.0000 0.0000 0.2998 0.0290 0.0105 0.0000 0.0000 0.0014 0.0044 0.0000 0.0000 -0.0222 -0.0202 Symmetrie: mz KS: X:N(4) Y:N(6) AX1:N0.126206 AX2:N0.113910 Kappa=1.021219;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1c 4.0392 0.0000 0.0115 0.0207 0.0000 -0.2081 0.0000 0.0000 -0.0004 0.0033 0.0000 0.0059 0.0120 0.0000 0.0000 0.2903 0.0371 0.0122 0.0000 0.0000 0.0073 -0.0019 0.0000 0.0000 0.0076 0.0147 Symmetrie: mz KS: X:N(3) Y:N(7) AX1:N0.126172 AX2:N0.123551 Kappa=1.018194;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1cl 4.0409 0.0000 0.0000 0.0000 -0.0872 0.0106 0.0000 0.0000 -0.1844 0.0000 0.2626 0.0000 0.0000 0.1749 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0000 0.0101 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:N(3) AX2:N0.140305 AX1:Cl-0.006910 Kappa=1.013348;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1f 3.9796 0.0000 0.0000 0.0000 -0.1283 0.0050 0.0000 0.0000 -0.2030 0.0000 0.3089 0.0000 0.0000 0.1690 0.0000 0.0000 0.0000 0.0365 0.0000 0.0000 -0.0178 0.0000 0.0000 0.0000 0.0052 0.0000 Symmetrie: mm2 KS: Z:F(1) Y:N(7) AX2:N0.146652 AX1:F0.008970 Kappa=1.019729;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1h 3.9416 0.0000 0.0000 0.0000 0.0286 0.0974 0.0000 0.0000 -0.1683 0.0000 -0.2533 0.0000 0.0000 -0.1643 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0124 0.0000 0.0000 0.0000 0.0050 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:N(9) AX2:N0.131461 Kappa=1.020772;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]1o 3.9822 0.0000 0.0255 0.0690 0.0000 -0.2016 0.0000 0.0000 0.0388 -0.0302 0.0000 0.0143 0.0270 0.0000 0.0000 0.3135 0.0597 0.0153 0.0000 0.0000 0.0025 -0.0038 0.0000 0.0000 -0.0111 -0.0297 Symmetrie: mz KS: X:N(7) Y:N(3) AX1:N0.135111 AX2:N0.130064 Kappa=1.021937;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminopyrimidine-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminopyrimidine-2-thiol !Degree of planarity (1 is planar): 0.999997. 6-C#6n[#6c]#6n[#6c]1s[1h] 4.0533 0.0000 0.0000 0.0000 -0.0458 0.0522 0.0000 0.0000 0.1817 0.0000 0.2407 0.0000 0.0000 -0.1738 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0064 0.0000 Symmetrie: mm2 KS: Z:S(7) X:N(5) AX2:N0.136845 AX1:S0.016827 Kappa=1.012661;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]@5c 4.0008 0.0000 0.0000 0.0000 -0.0288 0.1033 0.0000 0.0000 -0.1651 0.0000 0.2594 0.0000 0.0000 0.1825 0.0000 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0214 0.0000 0.0000 0.0000 0.0035 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(11) AX2:N0.120111 AX1:C0.080811 Kappa=1.021513;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]#6n[#6c]@6c 3.9819 0.0000 0.0145 0.0293 0.0000 -0.2004 0.0000 0.0000 -0.0010 0.0011 0.0000 0.0014 0.0034 0.0000 0.0000 0.2863 0.0334 0.0109 0.0000 0.0000 0.0014 -0.0016 0.0000 0.0000 0.0075 0.0168 Symmetrie: mz KS: X:N(7) Y:N(3) AX1:N0.122352 AX2:N0.122303 Kappa=1.020551;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylpyridin-2-amine !Degree of planarity (1 is planar): 0.999798. 6-C#6n[#6c]1.5n[1c1c]#6c[#6c1h] 4.0027 0.0000 0.0134 -0.0418 0.0000 -0.1804 0.0000 0.0000 0.0151 0.0223 0.0000 -0.0046 -0.0145 0.0000 0.0000 0.2763 -0.0324 0.0061 0.0000 0.0000 -0.0066 -0.0013 0.0000 0.0000 0.0083 0.0270 Symmetrie: mz KS: X:N(5) Y:N(2) AX1:N0.121651 AX2:N0.086907 Kappa=1.019016;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazo[4.5-c]pyridin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazo[4.5-c]pyridin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]1.5n[1c1h]#65c[#5n#65c] 4.0000 0.0000 0.0219 0.0323 0.0000 -0.1892 0.0000 0.0000 0.0169 -0.0093 0.0000 0.0033 0.0132 0.0000 0.0000 0.2844 0.0219 0.0099 0.0000 0.0000 0.0051 0.0038 0.0000 0.0000 0.0005 -0.0272 Symmetrie: mz KS: X:N(4) Y:C(8) AX1:N0.131710 AX2:C0.124560 Kappa=1.020129;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.3-dimethylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.3-dimethylpyridin-2-amine !Degree of planarity (1 is planar): 0.999974. 6-C#6n[#6c]1.5n[1c1h]#6c[#6c1c] 4.0187 0.0000 0.0171 -0.0436 0.0000 -0.1868 0.0000 0.0000 0.0252 0.0200 0.0000 -0.0041 -0.0196 0.0000 0.0000 0.2801 -0.0425 0.0092 0.0000 0.0000 0.0014 -0.0035 0.0000 0.0000 0.0015 0.0234 Symmetrie: mz KS: X:N(5) Y:N(7) AX1:N0.136546 AX2:N0.099454 Kappa=1.019183;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyridin-2-amine !Degree of planarity (1 is planar): 0.999552. 6-C#6n[#6c]1.5n[1c1h]#6c[#6c1h] 4.0058 0.0000 0.0140 -0.0441 0.0000 -0.1900 0.0000 0.0000 0.0228 0.0212 0.0000 -0.0025 -0.0193 0.0000 0.0000 0.2798 -0.0351 0.0088 0.0000 0.0000 0.0029 -0.0036 0.0000 0.0000 0.0004 0.0200 Symmetrie: mz KS: X:N(5) Y:N(7) AX1:N0.127474 AX2:N0.093790 Kappa=1.019286;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.997254. 6-C#6n[#6c]1.5n[1h1h]#65c[#5n#65c] 4.0300 0.0000 0.0312 0.0451 0.0000 -0.1907 0.0000 0.0000 0.0227 -0.0117 0.0000 0.0049 0.0237 0.0000 0.0000 0.2885 0.0180 0.0086 0.0000 0.0000 0.0009 0.0023 0.0000 0.0000 0.0072 -0.0127 Symmetrie: mz KS: X:N(13) Y:C(1) AX2:C0.140864 AX1:N0.134946 Kappa=1.016340;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:08 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.998989. 6-C#6n[#6c]1.5n[1h1h]#65c[#5o#65c] 4.0123 0.0000 0.0278 -0.0445 0.0000 -0.1976 0.0000 0.0000 0.0108 0.0022 0.0000 0.0025 -0.0211 0.0000 0.0000 0.2923 -0.0059 0.0082 0.0000 0.0000 -0.0033 -0.0064 0.0000 0.0000 0.0059 0.0112 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.128004 AX2:N0.104641 Kappa=1.018967;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:08 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:09 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999013. 6-C#6n[#6c]1.5n[1h1h]#65c[#65c#5c] 3.9924 0.0000 0.0216 0.0441 0.0000 -0.2028 0.0000 0.0000 0.0137 -0.0117 0.0000 0.0015 0.0187 0.0000 0.0000 0.2910 0.0248 0.0062 0.0000 0.0000 -0.0013 0.0045 0.0000 0.0000 0.0070 -0.0157 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.132404 AX1:N0.126290 Kappa=1.020619;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:09 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:09 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-amin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-amin !Degree of planarity (1 is planar): 0.999311. 6-C#6n[#6c]1.5n[1h1h]#66c[#66c#6c] 4.0271 0.0000 0.0256 -0.0387 0.0000 -0.2126 0.0000 0.0000 0.0285 0.0124 0.0000 0.0073 -0.0130 0.0000 0.0000 0.2935 -0.0369 0.0044 0.0000 0.0000 0.0006 -0.0087 0.0000 0.0000 0.0000 0.0198 Symmetrie: mz KS: X:N(2) Y:N(11) AX1:N0.142271 AX2:N0.104756 Kappa=1.017428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:09 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:09 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylpyridine-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylpyridine-2-amine !Degree of planarity (1 is planar): 0.999373. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1.5c] 4.0205 0.0000 0.0162 0.0336 0.0000 -0.1963 0.0000 0.0000 0.0225 -0.0111 0.0000 -0.0004 0.0195 0.0000 0.0000 0.2820 0.0404 0.0077 0.0000 0.0000 -0.0007 0.0032 0.0000 0.0000 -0.0039 -0.0288 Symmetrie: mz KS: X:N(7) Y:C(3) AX1:N0.128092 AX2:C0.116614 Kappa=1.018273;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:09 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:09 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4-amine !Degree of planarity (1 is planar): 0.998810. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1c] 4.0333 0.0000 0.0158 0.0497 0.0000 -0.2033 0.0000 0.0000 0.0167 -0.0220 0.0000 -0.0010 0.0231 0.0000 0.0000 0.2904 0.0349 0.0073 0.0000 0.0000 -0.0052 0.0052 0.0000 0.0000 0.0076 -0.0163 Symmetrie: mz KS: X:N(3) Y:C(7) AX2:C0.127210 AX1:N0.127107 Kappa=1.016577;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:09 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:09 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-chloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-chloropyridine !Degree of planarity (1 is planar): 0.998814. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1cl] 4.1457 0.0000 0.0001 0.0169 0.0000 -0.2047 0.0000 0.0000 0.0023 -0.0168 0.0000 0.0084 -0.0370 0.0000 0.0000 0.3298 -0.0433 0.0233 0.0000 0.0000 0.0062 0.0053 0.0000 0.0000 -0.0191 0.0946 Symmetrie: mz KS: X:N(10) Y:N(11) AX1:N0.128074 AX2:N0.098488 Kappa=1.008269;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:09 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:10 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-3-fluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-3-fluoropyridine !Degree of planarity (1 is planar): 0.998336. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1f] 4.0115 0.0000 0.0246 -0.0348 0.0000 -0.1822 0.0000 0.0000 0.0246 0.0073 0.0000 0.0031 -0.0225 0.0000 0.0000 0.2793 -0.0270 0.0119 0.0000 0.0000 -0.0004 -0.0072 0.0000 0.0000 -0.0018 0.0268 Symmetrie: mz KS: X:N(10) Y:N(11) AX1:N0.132561 AX2:N0.092775 Kappa=1.019107;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:10 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:10 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridine !Degree of planarity (1 is planar): 0.998001. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1h] 4.0272 0.0000 0.0145 -0.0480 0.0000 -0.1925 0.0000 0.0000 0.0195 0.0260 0.0000 0.0006 -0.0247 0.0000 0.0000 0.2792 -0.0368 0.0077 0.0000 0.0000 -0.0009 0.0004 0.0000 0.0000 0.0053 0.0221 Symmetrie: mz KS: X:N(5) Y:N(6) AX1:N0.128430 AX2:N0.085073 Kappa=1.015401;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:10 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:10 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-4.5-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-4.5-diamine !Degree of planarity (1 is planar): 0.997470. 6-C#6n[#6c]1.5n[1h1h]#6c[#6c1n] 4.0287 0.0000 0.0240 -0.0420 0.0000 -0.1889 0.0000 0.0000 0.0234 0.0121 0.0000 0.0045 -0.0258 0.0000 0.0000 0.2849 -0.0241 0.0131 0.0000 0.0000 -0.0003 -0.0030 0.0000 0.0000 0.0025 0.0167 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.135034 AX2:N0.088121 Kappa=1.016395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:10 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:11 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrazin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrazin-2-amine !Degree of planarity (1 is planar): 0.997721. 6-C#6n[#6c]1.5n[1h1h]#6c[#6n1c] 4.0531 0.0000 0.0175 -0.0496 0.0000 -0.1861 0.0000 0.0000 0.0222 0.0193 0.0000 0.0027 -0.0256 0.0000 0.0000 0.2888 -0.0326 0.0107 0.0000 0.0000 -0.0024 -0.0046 0.0000 0.0000 0.0055 0.0121 Symmetrie: mz KS: X:N(8) Y:N(1) AX1:N0.134627 AX2:N0.087910 Kappa=1.017326;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:11 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:11 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-5-nitrosopyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-5-nitrosopyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]1.5n[1h1h]#6c[1.5n#6c] 4.0021 0.0000 -0.0332 -0.0018 0.0000 -0.2297 0.0000 0.0000 -0.0107 -0.0080 0.0000 -0.0045 -0.0058 0.0000 0.0000 0.2923 -0.0036 0.0066 0.0000 0.0000 0.0036 -0.0044 0.0000 0.0000 0.0152 0.0096 Symmetrie: mz KS: X:N(10) Y:N(8) AX1:N0.127886 AX2:N0.123521 Kappa=1.017054;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:11 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:11 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylquinazolin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylquinazolin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]1.5n[@6c1h]#66c[#66c#6c] 4.0072 0.0000 0.0347 0.0425 0.0000 -0.1969 0.0000 0.0000 0.0357 -0.0151 0.0000 0.0058 0.0130 0.0000 0.0000 0.2878 0.0323 0.0084 0.0000 0.0000 0.0066 0.0056 0.0000 0.0000 0.0083 -0.0163 Symmetrie: mz KS: X:N(9) Y:C(4) AX1:N0.144257 AX2:C0.095299 Kappa=1.019422;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:11 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:11 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-nitroso-6-(phenylamino)pyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-nitroso-6-(phenylamino)pyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6c]1.5n[@6c1h]#6c[1.5n#6c] 4.0021 0.0000 0.0151 -0.0343 0.0000 -0.2101 0.0000 0.0000 0.0249 0.0046 0.0000 -0.0041 -0.0044 0.0000 0.0000 0.2883 -0.0067 0.0065 0.0000 0.0000 0.0038 -0.0061 0.0000 0.0000 -0.0080 0.0201 Symmetrie: mz KS: X:N(14) Y:N(7) AX1:N0.125629 AX2:N0.120122 Kappa=1.018378;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:11 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:12 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phthalazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phthalazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#66c[#66c#6c]1h 3.9563 0.0000 0.0358 0.0240 0.0000 -0.1874 0.0000 0.0000 0.0281 -0.0057 0.0000 0.0197 0.0152 0.0000 0.0000 0.2516 0.0464 0.0187 0.0000 0.0000 0.0132 -0.0124 0.0000 0.0000 -0.0000 -0.0096 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.156631 AX2:C0.120810 Kappa=1.023707;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:12 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:12 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cinnoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cinnoline !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6c[#66c1h]1h 3.9860 0.0000 0.0060 0.0422 0.0000 -0.1770 0.0000 0.0000 -0.0085 -0.0188 0.0000 -0.0092 0.0301 0.0000 0.0000 0.2582 0.0470 0.0202 0.0000 0.0000 0.0039 -0.0146 0.0000 0.0000 0.0228 0.0040 Symmetrie: mz KS: X:N(11) Y:C(2) AX2:C0.169752 AX1:N0.105069 Kappa=1.021077;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:12 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:12 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6c[#6c1h]1h 4.0050 0.0000 0.0232 0.0341 0.0000 -0.1884 0.0000 0.0000 0.0067 -0.0104 0.0000 0.0046 0.0218 0.0000 0.0000 0.2611 0.0440 0.0180 0.0000 0.0000 0.0064 -0.0123 0.0000 0.0000 0.0192 0.0095 Symmetrie: mz KS: X:N(7) Y:C(1) AX2:C0.146801 AX1:N0.133184 Kappa=1.018130;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:12 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:12 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6c[#6c1h]1o 4.0383 0.0000 0.0432 -0.0692 0.0000 -0.1890 0.0000 0.0000 0.0327 0.0467 0.0000 0.0139 -0.0398 0.0000 0.0000 0.3010 -0.0579 0.0137 0.0000 0.0000 0.0025 0.0070 0.0000 0.0000 0.0022 0.0190 Symmetrie: mz KS: X:N(3) Y:O(1) AX1:N0.139700 AX2:O0.052966 Kappa=1.018139;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:12 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:12 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.4-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.4-triazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6c[#6n1h]1h 4.0071 0.0000 0.0199 0.0356 0.0000 -0.1869 0.0000 0.0000 0.0073 -0.0083 0.0000 0.0059 0.0211 0.0000 0.0000 0.2631 0.0328 0.0204 0.0000 0.0000 0.0056 -0.0098 0.0000 0.0000 0.0180 0.0121 Symmetrie: mz KS: X:N(5) Y:C(1) AX2:C0.146034 AX1:N0.136349 Kappa=1.019232;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:12 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:13 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.4-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.4-triazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6n[#6c]1h 3.9738 0.0000 0.0289 0.0278 0.0000 -0.2021 0.0000 0.0000 0.0050 0.0004 0.0000 0.0124 0.0115 0.0000 0.0000 0.2862 0.0574 0.0217 0.0000 0.0000 0.0085 -0.0099 0.0000 0.0000 0.0091 0.0131 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.133532 AX2:N0.127892 Kappa=1.022298;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:13 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:13 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6n[#6c]@6c 4.0374 0.0000 0.0333 -0.0013 0.0000 -0.1658 0.0000 0.0000 0.0079 0.0313 0.0000 0.0263 -0.0109 0.0000 0.0000 0.2871 0.0248 0.0176 0.0000 0.0000 0.0085 0.0025 0.0000 0.0000 0.0129 0.0247 Symmetrie: mz KS: X:N(12) Y:N(4) AX1:N0.159648 AX2:N0.080241 Kappa=1.022705;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:13 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:13 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.4.5-tetrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.4.5-tetrazine !Degree of planarity (1 is planar): 1.000000. 6-C#6n[#6n]#6n[#6n]1h 3.9841 0.0000 0.0000 0.0000 -0.0411 0.0994 0.0000 0.0000 -0.1698 0.0000 0.2657 0.0000 0.0000 0.1781 0.0000 0.0000 0.0000 -0.0073 0.0000 0.0000 -0.0349 0.0000 0.0000 0.0000 0.0071 0.0000 Symmetrie: mm2 KS: Z:H(7) Y:N(4) AX2:N0.130544 AX1:H0.033990 Kappa=1.022982;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:13 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:13 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3-amine !Degree of planarity (1 is planar): 0.997935. 6-C#6n[#6n]1.5n[1h1h]#6c[#6c1h] 4.0553 0.0000 0.0273 -0.0460 0.0000 -0.1963 0.0000 0.0000 0.0192 0.0175 0.0000 0.0051 -0.0246 0.0000 0.0000 0.2885 -0.0445 0.0089 0.0000 0.0000 -0.0023 -0.0028 0.0000 0.0000 0.0155 0.0102 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.125608 AX2:N0.089674 Kappa=1.017547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:13 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:13 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#66c]#6c[#6c1c]1h 3.8984 0.0000 -0.0773 0.0529 0.0000 -0.1445 0.0000 0.0000 -0.0801 -0.0506 0.0000 -0.0453 0.0391 0.0000 0.0000 0.2476 0.0649 0.0203 0.0000 0.0000 -0.0036 -0.0250 0.0000 0.0000 0.0465 -0.0154 Symmetrie: mz KS: X:O(6) Y:C(3) AX2:C0.194647 AX1:O0.048094 Kappa=1.022860;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:13 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:14 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#66c]#6c[#6c1h]1h 3.8944 0.0000 -0.0873 0.0515 0.0000 -0.1255 0.0000 0.0000 -0.0897 -0.0481 0.0000 -0.0559 0.0379 0.0000 0.0000 0.2488 0.0623 0.0202 0.0000 0.0000 0.0015 -0.0250 0.0000 0.0000 0.0512 -0.0082 Symmetrie: mz KS: X:O(5) Y:C(3) AX2:C0.204524 AX1:O0.024348 Kappa=1.022222;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:14 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:14 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999730. 6-C#6o[#66c]#6c[#6c1h]@6c 3.9874 0.0000 -0.0803 0.0412 0.0000 -0.1622 0.0000 0.0000 -0.0979 -0.0367 0.0000 -0.0457 0.0323 0.0000 0.0000 0.2578 0.0499 0.0126 0.0000 0.0000 -0.0117 -0.0202 0.0000 0.0000 0.0528 -0.0088 Symmetrie: mz KS: X:O(9) Y:C(17) AX2:C0.186912 AX1:O0.041638 Kappa=1.018755;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:14 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:14 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.997732. 6-C#6o[#66c]#6c[#6c1o]@6c 4.0388 0.0000 -0.0726 0.0381 0.0000 -0.1170 0.0000 0.0000 -0.0830 -0.0297 0.0000 -0.0513 0.0370 0.0000 0.0000 0.2631 0.0524 0.0224 0.0000 0.0000 -0.0143 -0.0169 0.0000 0.0000 0.0436 0.0073 Symmetrie: mz KS: X:O(10) Y:C(2) AX2:C0.179870 AX1:O0.033121 Kappa=1.018305;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:14 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:14 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999867. 6-C#6o[#66c]#6c[#6c@6c]1h 3.9102 0.0000 -0.0741 0.0518 0.0000 -0.1514 0.0000 0.0000 -0.0774 -0.0490 0.0000 -0.0442 0.0369 0.0000 0.0000 0.2483 0.0657 0.0191 0.0000 0.0000 -0.0053 -0.0249 0.0000 0.0000 0.0495 -0.0160 Symmetrie: mz KS: X:O(11) Y:C(3) AX2:C0.188712 AX1:O0.052768 Kappa=1.021361;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:14 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#66c[#6o#66c]1h 3.9200 0.0000 -0.0763 0.0462 0.0000 -0.0776 0.0000 0.0000 -0.0961 -0.0321 0.0000 -0.0503 0.0372 0.0000 0.0000 0.2477 0.0454 0.0267 0.0000 0.0000 -0.0123 -0.0186 0.0000 0.0000 0.0395 0.0004 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.197576 AX1:O0.014909 Kappa=1.025281;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5.6-dimethylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5.6-dimethylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#66c1c]1c 4.0030 0.0000 0.0812 -0.0423 0.0000 -0.1416 0.0000 0.0000 0.0760 0.0632 0.0000 0.0585 -0.0190 0.0000 0.0000 0.2599 -0.0265 0.0135 0.0000 0.0000 0.0287 0.0008 0.0000 0.0000 -0.0291 0.0446 Symmetrie: mz KS: X:C(3) Y:O(12) AX1:C0.187173 AX2:O0.034105 Kappa=1.017488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#66c1c]1h 3.9073 0.0000 -0.0764 0.0490 0.0000 -0.1387 0.0000 0.0000 -0.0682 -0.0468 0.0000 -0.0495 0.0382 0.0000 0.0000 0.2532 0.0664 0.0216 0.0000 0.0000 -0.0006 -0.0254 0.0000 0.0000 0.0442 -0.0133 Symmetrie: mz KS: X:O(4) Y:C(2) AX2:C0.196131 AX1:O0.045594 Kappa=1.022252;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#66c1h]1h 3.8950 0.0000 -0.0737 0.0512 0.0000 -0.1495 0.0000 0.0000 -0.0779 -0.0470 0.0000 -0.0483 0.0391 0.0000 0.0000 0.2527 0.0563 0.0196 0.0000 0.0000 -0.0020 -0.0277 0.0000 0.0000 0.0466 -0.0140 Symmetrie: mz KS: X:O(8) Y:C(10) AX2:C0.200107 AX1:O0.046533 Kappa=1.022060;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#6c1h]1c 4.0043 0.0000 0.0793 -0.0485 0.0000 -0.1566 0.0000 0.0000 0.0815 0.0734 0.0000 0.0576 -0.0150 0.0000 0.0000 0.2568 -0.0237 0.0151 0.0000 0.0000 0.0293 0.0025 0.0000 0.0000 -0.0378 0.0380 Symmetrie: mz KS: X:C(3) Y:O(6) AX1:C0.194070 AX2:O0.035896 Kappa=1.016503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-one (gamma-pyrone) !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#6c1h]1h 3.9198 0.0000 -0.0773 0.0558 0.0000 -0.1520 0.0000 0.0000 -0.0882 -0.0474 0.0000 -0.0461 0.0401 0.0000 0.0000 0.2567 0.0584 0.0207 0.0000 0.0000 -0.0029 -0.0263 0.0000 0.0000 0.0539 -0.0031 Symmetrie: mz KS: X:O(10) Y:C(2) AX2:C0.199522 AX1:O0.044673 Kappa=1.019356;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxy-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-C#6o[#6c]#6c[#6c1h]1o 3.9512 0.0000 -0.0614 -0.0908 0.0000 -0.1446 0.0000 0.0000 -0.0158 0.1043 0.0000 -0.0417 -0.0602 0.0000 0.0000 0.2854 -0.0388 0.0135 0.0000 0.0000 -0.0070 0.0290 0.0000 0.0000 0.0474 0.0503 Symmetrie: mz KS: X:O(5) Y:O(6) AX1:O0.062211 AX2:O0.048987 Kappa=1.017931;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-pyran-4-one !Degree of planarity (1 is planar): 0.999870. 6-C#6o[#6c]#6c[#6c@6c]1h 3.9215 0.0000 -0.0762 0.0525 0.0000 -0.1405 0.0000 0.0000 -0.0850 -0.0480 0.0000 -0.0448 0.0369 0.0000 0.0000 0.2488 0.0618 0.0210 0.0000 0.0000 -0.0075 -0.0247 0.0000 0.0000 0.0482 -0.0127 Symmetrie: mz KS: X:O(5) Y:C(7) AX2:C0.189429 AX1:O0.046226 Kappa=1.020741;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 6-C#6s[#66c]#6c[#6c1h]1h 3.9961 0.0000 -0.0309 0.0473 0.0000 -0.1542 0.0000 0.0000 -0.0473 -0.0472 0.0000 -0.0144 0.0346 0.0000 0.0000 0.2038 0.0584 0.0128 0.0000 0.0000 0.0124 -0.0151 0.0000 0.0000 0.0055 -0.0051 Symmetrie: mz KS: X:S(5) Y:C(7) AX2:C0.188510 AX1:S0.064413 Kappa=1.013388;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylnaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylnaphthalen-2-amine !Degree of planarity (1 is planar): 0.999999. 6-C1.5n[1c1c]#6c[#66c1h]#6c[#6c1h] 4.0222 0.0000 0.0000 0.0000 -0.0414 0.0549 0.0000 0.0000 -0.1639 0.0000 0.2420 0.0000 0.0000 0.1476 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0081 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(5) AX2:C0.164252 AX1:N0.104071 Kappa=1.019814;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1c1c]#6c[#6c1h]#6c[#6c1h] 3.9930 0.0000 0.0000 0.0000 -0.0163 0.1032 0.0000 0.0000 -0.1784 0.0000 0.2228 0.0000 0.0000 0.1680 0.0000 0.0000 0.0000 -0.0047 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0000 0.0146 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(9) AX1:N0.138903 AX2:C0.106901 Kappa=1.018374;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylaniline !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1c1h]#6c[#6c1h]#6c[#6c1h] 4.0411 0.0000 -0.0502 0.0025 0.0000 -0.1802 0.0000 0.0000 -0.0431 -0.0007 0.0000 -0.0276 0.0015 0.0000 0.0000 0.2591 0.0154 0.0067 0.0000 0.0000 -0.0005 -0.0031 0.0000 0.0000 0.0162 0.0083 Symmetrie: mz KS: X:N(13) Y:C(3) AX2:C0.135747 AX1:N0.088913 Kappa=1.015541;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-aminoquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-aminoquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#66c[#66c#6c]#6c[#6c1h] 4.0301 0.0000 -0.0311 0.0132 0.0000 -0.2018 0.0000 0.0000 -0.0193 -0.0125 0.0000 -0.0220 0.0051 0.0000 0.0000 0.2683 0.0133 0.0064 0.0000 0.0000 0.0047 -0.0034 0.0000 0.0000 0.0135 -0.0004 Symmetrie: mz KS: X:N(11) Y:C(9) AX2:C0.136541 AX1:N0.109608 Kappa=1.015410;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dichloronaphthalen-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dichloronaphthalen-2-amine !Degree of planarity (1 is planar): 0.998152. 6-C1.5n[1h1h]#6c[#66c1cl]#6c[#6c1cl] 3.9389 0.0000 -0.0317 -0.0147 0.0000 -0.1621 0.0000 0.0000 -0.0142 0.0143 0.0000 -0.0275 -0.0108 0.0000 0.0000 0.2506 -0.0085 0.0175 0.0000 0.0000 0.0080 0.0068 0.0000 0.0000 0.0192 0.0042 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.112623 AX1:N0.095255 Kappa=1.019335;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloroquinolin-7-amine !Degree of planarity (1 is planar): 0.997767. 6-C1.5n[1h1h]#6c[#66c1cl]#6c[#6c1h] 3.9997 0.0000 -0.0441 -0.0009 0.0000 -0.1737 0.0000 0.0000 -0.0307 -0.0089 0.0000 -0.0293 0.0066 0.0000 0.0000 0.2532 0.0082 0.0143 0.0000 0.0000 0.0040 0.0001 0.0000 0.0000 0.0174 -0.0026 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.152832 AX1:N0.088906 Kappa=1.014591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-fluoroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-fluoroquinolin-2-one !Degree of planarity (1 is planar): 0.997232. 6-C1.5n[1h1h]#6c[#66c1f]#6c[#6c1h] 4.0182 0.0000 -0.0419 -0.0045 0.0000 -0.1751 0.0000 0.0000 -0.0336 0.0070 0.0000 -0.0313 0.0000 0.0000 0.0000 0.2539 -0.0103 0.0111 0.0000 0.0000 0.0042 0.0015 0.0000 0.0000 0.0188 0.0041 Symmetrie: mz KS: X:N(13) Y:C(2) AX2:C0.152068 AX1:N0.085585 Kappa=1.016427;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7H-thiochromen-7-iminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[#66c1h]#6c[#6c1h] 3.9775 0.0000 0.0000 0.0000 -0.0377 0.0838 0.0000 0.0000 -0.1908 0.0000 0.2379 0.0000 0.0000 0.1554 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 0.0111 0.0000 Symmetrie: 2z KS: Z:N(1) Y:C(5) AX2:C0.136606 AX1:N0.121232 Kappa=1.015558;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylbenzeneamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylbenzeneamine !Degree of planarity (1 is planar): 0.997881. 6-C1.5n[1h1h]#6c[#6c1.5c]#6c[#6c1h] 4.0421 0.0000 0.0320 0.0351 0.0000 -0.1845 0.0000 0.0000 0.0221 -0.0242 0.0000 0.0187 0.0251 0.0000 0.0000 0.2627 -0.0084 0.0090 0.0000 0.0000 -0.0006 0.0025 0.0000 0.0000 -0.0050 -0.0093 Symmetrie: mz KS: X:C(9) Y:C(3) AX1:C0.138332 AX2:C0.123901 Kappa=1.015513;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dichlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dichlorobenzenamine !Degree of planarity (1 is planar): 0.998164. 6-C1.5n[1h1h]#6c[#6c1cl]#6c[#6c1cl] 3.9449 0.0000 0.0000 0.0000 -0.0332 0.0704 0.0000 0.0000 -0.1410 0.0000 0.2402 0.0000 0.0000 0.1400 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 0.0199 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(3) AX2:C0.132867 AX1:N0.095251 Kappa=1.018713;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dichlorobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dichlorobenzenamine !Degree of planarity (1 is planar): 0.997562. 6-C1.5n[1h1h]#6c[#6c1cl]#6c[#6c1h] 3.9878 0.0000 -0.0450 0.0187 0.0000 -0.1735 0.0000 0.0000 -0.0300 -0.0148 0.0000 -0.0295 0.0047 0.0000 0.0000 0.2551 0.0004 0.0142 0.0000 0.0000 0.0006 -0.0040 0.0000 0.0000 0.0133 0.0003 Symmetrie: mz KS: X:N(7) Y:C(5) AX2:C0.138200 AX1:N0.085866 Kappa=1.014015;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-3-aminopyrridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-3-aminopyrridinium !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[#6c1h]#6c[#6c1h] 4.0164 0.0000 0.0000 0.0000 -0.0320 0.0971 0.0000 0.0000 -0.1992 0.0000 0.2415 0.0000 0.0000 0.1608 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0076 0.0000 0.0000 0.0000 0.0098 0.0000 Symmetrie: mm2 KS: Z:N(6) Y:C(1) AX1:N0.126985 AX2:C0.124240 Kappa=1.015975;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrobenzenamine !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[#6c1n]#6c[#6c1h] 4.0507 0.0000 0.0000 0.0000 -0.0280 0.0826 0.0000 0.0000 -0.1739 0.0000 0.2446 0.0000 0.0000 0.1540 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 0.0098 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(10) AX2:C0.124887 AX1:N0.111631 Kappa=1.013175;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminobenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminobenzenesulfonamide !Degree of planarity (1 is planar): 0.998237. 6-C1.5n[1h1h]#6c[#6c1s]#6c[#6c1h] 4.0234 0.0000 0.0318 0.0297 0.0000 -0.1896 0.0000 0.0000 0.0156 -0.0171 0.0000 0.0163 0.0215 0.0000 0.0000 0.2638 -0.0092 0.0086 0.0000 0.0000 0.0004 0.0040 0.0000 0.0000 -0.0032 -0.0023 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.133524 AX2:C0.126557 Kappa=1.014935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-amino-2.3-diphenylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-amino-2.3-diphenylbenzene !Degree of planarity (1 is planar): 0.999756. 6-C1.5n[1h1h]#6c[#6c@6c]#6c[#6c1h] 3.9039 0.0000 0.0351 0.0557 0.0000 -0.1105 0.0000 0.0000 0.0276 -0.0418 0.0000 0.0123 0.0214 0.0000 0.0000 0.1850 -0.0038 0.0174 0.0000 0.0000 0.0023 -0.0041 0.0000 0.0000 0.0045 0.0091 Symmetrie: mz KS: X:C(3) Y:C(13) AX1:C0.130599 AX2:C0.116245 Kappa=1.025995;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridin-3-amine !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[#6n1cl]#6c[#6c1h] 3.9925 0.0000 0.0338 0.0281 0.0000 -0.1714 0.0000 0.0000 0.0215 -0.0180 0.0000 0.0201 0.0208 0.0000 0.0000 0.2569 -0.0243 0.0149 0.0000 0.0000 0.0042 0.0087 0.0000 0.0000 -0.0148 -0.0095 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.140075 AX2:C0.129663 Kappa=1.015502;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-hydroxypyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-hydroxypyridine !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[#6n1o]#6c[#6c1h] 4.0026 0.0000 0.0000 0.0000 -0.0465 0.0513 0.0000 0.0000 0.1466 0.0000 0.2443 0.0000 0.0000 -0.1355 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0132 0.0000 Symmetrie: mm2 KS: Z:N(7) X:C(3) AX2:C0.149488 AX1:N0.091770 Kappa=1.019591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-nitrosophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-nitrosophenol !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h1h]#6c[1.5n#6c]#6c[#6c1h] 4.0257 0.0000 -0.0345 0.0155 0.0000 -0.2109 0.0000 0.0000 -0.0277 -0.0185 0.0000 -0.0184 0.0096 0.0000 0.0000 0.2684 0.0145 0.0058 0.0000 0.0000 0.0010 -0.0064 0.0000 0.0000 0.0177 0.0000 Symmetrie: mz KS: X:N(10) Y:C(8) AX2:C0.141742 AX1:N0.113073 Kappa=1.015795;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminopyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminopyridin-2-one !Degree of planarity (1 is planar): 0.998555. 6-C1.5n[1h1h]#6c[2o#6n]#6c[#6c1h] 4.0645 0.0000 0.0429 0.0197 0.0000 -0.1641 0.0000 0.0000 0.0463 -0.0082 0.0000 0.0380 0.0150 0.0000 0.0000 0.2495 -0.0241 0.0105 0.0000 0.0000 0.0097 0.0143 0.0000 0.0000 -0.0261 -0.0085 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.169162 AX2:C0.076444 Kappa=1.013865;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[1h]#6c[#66c1h]#6c[#6c1h] 4.0220 0.0000 0.0403 0.0000 0.0000 -0.2043 0.0000 0.0000 0.0502 -0.0144 0.0000 0.0273 -0.0014 0.0000 0.0000 0.2595 -0.0251 0.0064 0.0000 0.0000 0.0193 -0.0057 0.0000 0.0000 -0.0255 0.0187 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.169746 AX2:C0.089845 Kappa=1.013756;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-diazenylbenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-diazenylbenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[2n]#6c[#6c1o]#6c[#6c1o] 4.0739 0.0000 0.0125 0.0193 0.0000 -0.0949 0.0000 0.0000 0.0129 -0.0191 0.0000 0.0091 0.0160 0.0000 0.0000 0.2468 0.0056 0.0225 0.0000 0.0000 0.0041 -0.0050 0.0000 0.0000 0.0013 -0.0071 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.119558 AX2:C0.116476 Kappa=1.020573;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrosobenzene-1.3-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrosobenzene-1.3-diol !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[2o]#6c[#6c1o]#6c[#6c1o] 4.0517 0.0000 0.0000 0.0000 0.0074 0.0471 0.0000 0.0000 -0.0872 0.0000 0.2041 0.0000 0.0000 0.1401 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0130 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(9) AX2:C0.111637 AX1:N0.100027 Kappa=1.023132;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methoxy-5-nitrosopyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methoxy-5-nitrosopyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[2o]#6c[#6n1.5n]#6c[#6n1o] 4.0840 0.0000 0.0136 -0.0009 0.0000 -0.0874 0.0000 0.0000 0.0046 -0.0078 0.0000 -0.0070 0.0066 0.0000 0.0000 0.2418 -0.0374 0.0223 0.0000 0.0000 -0.0005 0.0037 0.0000 0.0000 0.0111 -0.0094 Symmetrie: mz KS: X:N(10) Y:C(6) AX2:C0.109945 AX1:N0.087178 Kappa=1.020085;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2-nitrosophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2-nitrosophenol !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[2o]#6c[1.5n#6c]#6c[#6c1o] 4.0759 0.0000 0.0090 0.0080 0.0000 -0.0979 0.0000 0.0000 -0.0007 -0.0018 0.0000 -0.0044 -0.0022 0.0000 0.0000 0.2421 0.0489 0.0230 0.0000 0.0000 -0.0040 -0.0015 0.0000 0.0000 0.0104 0.0010 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.104616 AX1:N0.101856 Kappa=1.021903;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-5-nitrosopyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-5-nitrosopyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C1.5n[2o]#6c[2o#6n]#6c[#6n1.5n] 4.0820 0.0000 0.0129 -0.0087 0.0000 -0.0907 0.0000 0.0000 0.0008 -0.0003 0.0000 -0.0076 0.0019 0.0000 0.0000 0.2429 -0.0438 0.0270 0.0000 0.0000 -0.0020 0.0009 0.0000 0.0000 0.0117 -0.0027 Symmetrie: mz KS: X:N(2) Y:C(9) AX2:C0.111068 AX1:N0.099961 Kappa=1.022679;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyliminocyclohexa-2.5-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(phenylimino)cyclohexa-2.5-dienone !Degree of planarity (1 is planar): 0.998476. 6-C1.5n[@6c]#6c[#6c1h]#6c[#6c1h] 4.0113 0.0000 0.0000 0.0000 0.0279 0.1297 0.0000 0.0000 -0.1433 0.0000 0.1954 0.0000 0.0000 0.1808 0.0000 0.0000 0.0000 -0.0191 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0000 0.0107 0.0000 Symmetrie: mm2 KS: Z:N(8) Y:C(6) AX1:N0.173646 AX2:C0.075969 Kappa=1.018251;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-thione !Degree of planarity (1 is planar): 1.000000. 6-C1.5s#6c[#6c1h]#6c[#6c1h] 4.0308 0.0000 0.0000 0.0000 0.0329 0.1321 0.0000 0.0000 -0.1590 0.0000 0.1773 0.0000 0.0000 0.1740 0.0000 0.0000 0.0000 -0.0570 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0000 0.0153 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:C(7) AX1:S0.127460 AX2:C0.094850 Kappa=1.012651;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-thioxo-3.4-dihydropyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-thioxo-3.4-dihydropyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C1.5s#6n[#6c1h]#6c[#6c1h] 4.0977 0.0000 -0.0600 -0.0235 0.0000 -0.2052 0.0000 0.0000 -0.0697 0.0255 0.0000 -0.0297 -0.0273 0.0000 0.0000 0.2459 -0.0265 0.0049 0.0000 0.0000 -0.0133 0.0202 0.0000 0.0000 0.0483 0.0433 Symmetrie: mz KS: X:N(7) Y:C(3) AX2:C0.100905 AX1:N0.077163 Kappa=1.005049;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-thioxo-2.3-dihydropyrimidin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-thioxo-2.3-dihydropyrimidin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C1.5s#6n[#6c1h]#6n[#6c1h] 4.0926 0.0000 -0.0393 -0.0693 0.0000 -0.1963 0.0000 0.0000 -0.0149 0.0612 0.0000 -0.0236 -0.0361 0.0000 0.0000 0.2611 -0.0456 0.0068 0.0000 0.0000 -0.0030 0.0171 0.0000 0.0000 0.0484 0.0550 Symmetrie: mz KS: X:N(7) Y:N(5) AX1:N0.098194 AX2:N0.089978 Kappa=1.006383;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2(1H)-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2(1H)-thione !Degree of planarity (1 is planar): 1.000000. 6-C1.5s#6n[#6c1h]#6n[#6c] 4.0615 0.0000 -0.0030 -0.0694 0.0000 -0.1836 0.0000 0.0000 0.0247 0.0938 0.0000 -0.0242 -0.0365 0.0000 0.0000 0.2551 -0.0230 0.0118 0.0000 0.0000 -0.0079 0.0285 0.0000 0.0000 0.0447 0.0532 Symmetrie: mz KS: X:N(7) Y:N(3) AX1:N0.093152 AX2:N0.064465 Kappa=1.008186;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-chromene-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-chromene-2-thione !Degree of planarity (1 is planar): 1.000000. 6-C1.5s#6o[#66c]#6c[#6c1h] 4.0367 0.0000 0.0616 -0.0655 0.0000 -0.1808 0.0000 0.0000 0.0797 0.0713 0.0000 0.0458 -0.0207 0.0000 0.0000 0.2519 -0.0145 0.0092 0.0000 0.0000 0.0244 0.0083 0.0000 0.0000 -0.0590 0.0422 Symmetrie: mz KS: X:S(1) Y:O(2) AX1:S0.142986 AX2:O0.030875 Kappa=1.009331;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. 6-C2c#6c[#66c1h]#6c[#6c1o] 4.0363 0.0000 0.0378 0.0154 0.0000 -0.1721 0.0000 0.0000 0.0498 -0.0112 0.0000 0.0416 0.0045 0.0000 0.0000 0.2298 -0.0015 0.0097 0.0000 0.0000 0.0171 -0.0046 0.0000 0.0000 -0.0232 0.0041 Symmetrie: mz KS: X:C(1) Y:C(12) AX1:C0.190481 AX2:C0.091989 Kappa=1.016578;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/piperazine-1.4-en-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: piperazine-1.4-en-2.5-dione !Degree of planarity (1 is planar): 1.000000. 6-C2c#6n[#6c1h]#6c[2o#6n] 4.0468 0.0000 -0.0155 -0.0823 0.0000 -0.1422 0.0000 0.0000 -0.0152 0.0851 0.0000 -0.0183 -0.0569 0.0000 0.0000 0.2366 -0.0191 0.0146 0.0000 0.0000 -0.0172 0.0149 0.0000 0.0000 0.0070 0.0248 Symmetrie: mz KS: X:C(7) Y:N(3) AX2:N0.066115 AX1:C0.043970 Kappa=1.015074;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-xanthen-9-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-xanthen-9-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#66c[#66c#6c]#66c[#66c#6c] 3.9508 0.0000 0.0000 0.0000 0.0535 0.1855 0.0000 0.0000 -0.1650 0.0000 0.2329 0.0000 0.0000 0.1827 0.0000 0.0000 0.0000 -0.0296 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 0.0112 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(11) AX1:O0.177080 AX2:C0.066300 Kappa=1.022645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-1-aminoethylidene-3H-chromene-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethylidene-3H-chromene-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#66c[#66c#6c]#6c[#6c1.5c] 3.9822 0.0000 0.0262 0.0051 0.0000 -0.2435 0.0000 0.0000 0.0454 -0.0029 0.0000 -0.0027 0.0065 0.0000 0.0000 0.2819 0.0190 0.0119 0.0000 0.0000 0.0075 -0.0067 0.0000 0.0000 -0.0140 -0.0045 Symmetrie: mz KS: X:O(1) Y:C(12) AX1:O0.154711 AX2:C0.086102 Kappa=1.017059;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#66c[#66c#6c]#6c[#6c1c] 3.9508 0.0000 0.0502 0.0022 0.0000 -0.2363 0.0000 0.0000 0.0705 -0.0047 0.0000 0.0057 0.0023 0.0000 0.0000 0.2738 0.0026 0.0106 0.0000 0.0000 0.0157 -0.0013 0.0000 0.0000 -0.0334 -0.0028 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.174050 AX2:C0.073458 Kappa=1.022358;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#66c[#66c#6c]#6c[#6c1h] 3.9618 0.0000 0.0489 -0.0043 0.0000 -0.2370 0.0000 0.0000 0.0657 0.0052 0.0000 0.0079 -0.0021 0.0000 0.0000 0.2757 -0.0055 0.0132 0.0000 0.0000 0.0107 0.0016 0.0000 0.0000 -0.0384 -0.0024 Symmetrie: mz KS: X:O(9) Y:C(3) AX1:O0.175930 AX2:C0.060584 Kappa=1.019869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999878. 6-C2o#66c[#66c#6c]#6c[#6c1o] 3.9953 0.0000 -0.0411 -0.0481 0.0000 -0.2309 0.0000 0.0000 -0.0418 0.0692 0.0000 -0.0046 -0.0052 0.0000 0.0000 0.2783 -0.0367 0.0097 0.0000 0.0000 -0.0104 0.0174 0.0000 0.0000 0.0212 0.0169 Symmetrie: mz KS: X:C(2) Y:C(16) AX1:C0.070665 AX2:C0.069444 Kappa=1.018004;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 0.999913. 6-C2o#66c[#66c#6c]#6c[#6c@6c] 3.9619 0.0000 0.0000 0.0000 0.0523 0.1846 0.0000 0.0000 -0.1587 0.0000 0.2331 0.0000 0.0000 0.1789 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0000 0.0119 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(3) AX1:O0.176233 AX2:C0.065373 Kappa=1.021361;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9.10-phenanthrenedione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9.10-phenanthrenedione !Degree of planarity (1 is planar): 1.000000. 6-C2o#66c[#66c#6c]#6c[2o#66c] 3.9649 0.0000 0.0662 0.0024 0.0000 -0.2441 0.0000 0.0000 0.0721 -0.0132 0.0000 0.0141 0.0041 0.0000 0.0000 0.2726 0.0202 0.0217 0.0000 0.0000 0.0076 -0.0083 0.0000 0.0000 -0.0205 0.0007 Symmetrie: mz KS: X:O(15) Y:C(3) AX1:O0.189797 AX2:C0.059722 Kappa=1.024097;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-7H-chromen-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-7H-chromen-7-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#66c1c]#6c[#6c1h] 3.9817 0.0000 -0.0176 -0.0367 0.0000 -0.2284 0.0000 0.0000 -0.0233 0.0555 0.0000 0.0033 -0.0021 0.0000 0.0000 0.2742 -0.0215 0.0133 0.0000 0.0000 -0.0027 0.0096 0.0000 0.0000 0.0242 0.0230 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.073738 AX2:C0.067317 Kappa=1.017322;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethylidene-4-hydroxynaphthalen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethylidene-4-hydroxynaphthalen-2-one !Degree of planarity (1 is planar): 0.999641. 6-C2o#6c[#66c1h]#6c[#6c1.5c] 3.9763 0.0000 0.0000 0.0000 0.0428 0.1689 0.0000 0.0000 -0.1572 0.0000 0.2387 0.0000 0.0000 0.1749 0.0000 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0000 0.0089 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(3) AX1:O0.164509 AX2:C0.108781 Kappa=1.018947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-7-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#66c1h]#6c[#6c1h] 3.9740 0.0000 0.0460 0.0022 0.0000 -0.2331 0.0000 0.0000 0.0699 -0.0061 0.0000 0.0024 0.0037 0.0000 0.0000 0.2756 0.0082 0.0081 0.0000 0.0000 0.0121 -0.0035 0.0000 0.0000 -0.0397 -0.0056 Symmetrie: mz KS: X:O(1) Y:C(5) AX1:O0.168732 AX2:C0.085358 Kappa=1.018852;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)-6-methylphenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)-6-methylphenolate_anion !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#6c1.5c]#6c[#6c1c] 4.0090 0.0000 0.0000 0.0000 0.0207 0.1455 0.0000 0.0000 -0.1527 0.0000 0.2425 0.0000 0.0000 0.1591 0.0000 0.0000 0.0000 -0.0313 0.0000 0.0000 -0.0187 0.0000 0.0000 0.0000 0.0105 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:C(8) AX1:O0.139079 AX2:C0.082768 Kappa=1.013885;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylaminoethylidene-cyclohexa-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylaminoethylidene-cyclohexa-2.4-dienone !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#6c1.5c]#6c[#6c1h] 3.9767 0.0000 0.0035 -0.0082 0.0000 -0.2164 0.0000 0.0000 0.0091 0.0247 0.0000 0.0088 0.0104 0.0000 0.0000 0.2749 -0.0139 0.0121 0.0000 0.0000 -0.0041 0.0034 0.0000 0.0000 0.0110 0.0183 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.104918 AX2:C0.076373 Kappa=1.015807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#6c1c]#6c[#6c1h] 4.0104 0.0000 0.0145 0.0020 0.0000 -0.2104 0.0000 0.0000 0.0408 -0.0068 0.0000 -0.0154 0.0011 0.0000 0.0000 0.2730 -0.0023 0.0061 0.0000 0.0000 0.0131 0.0015 0.0000 0.0000 -0.0338 0.0020 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.134134 AX2:C0.096963 Kappa=1.013617;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-one (gamma-pyrone) !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#6c1h]#6c[#6c1h] 3.9597 0.0000 0.0000 0.0000 0.0510 0.1787 0.0000 0.0000 -0.1574 0.0000 0.2321 0.0000 0.0000 0.1792 0.0000 0.0000 0.0000 -0.0401 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0000 0.0110 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:C(2) AX1:O0.175261 AX2:C0.075160 Kappa=1.018746;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.6-dinitrophenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4,6-dinitrophenolate !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[#6c1n]#6c[#6c1n] 3.9458 0.0000 0.0000 0.0000 0.0569 0.1723 0.0000 0.0000 -0.1358 0.0000 0.2321 0.0000 0.0000 0.1649 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0090 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:C(3) AX1:O0.171300 AX2:C0.063721 Kappa=1.014762;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-4H-pyran-4-one !Degree of planarity (1 is planar): 0.999949. 6-C2o#6c[#6c@6c]#6c[#6c1h] 3.9642 0.0000 0.0516 -0.0041 0.0000 -0.2331 0.0000 0.0000 0.0753 0.0050 0.0000 0.0051 0.0000 0.0000 0.0000 0.2734 0.0035 0.0088 0.0000 0.0000 0.0166 0.0008 0.0000 0.0000 -0.0389 -0.0020 Symmetrie: mz KS: X:O(1) Y:C(7) AX1:O0.175019 AX2:C0.058190 Kappa=1.020741;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:15 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[2o#6c]#6c[#6c1cl] 3.9371 0.0000 -0.0539 -0.0510 0.0000 -0.2340 0.0000 0.0000 -0.0319 0.0839 0.0000 -0.0082 -0.0120 0.0000 0.0000 0.2606 -0.0392 0.0282 0.0000 0.0000 0.0004 0.0083 0.0000 0.0000 0.0053 0.0226 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.052819 AX2:C-0.032714 Kappa=1.022721;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:15 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorocyclohexa-3.5-diene-1.2-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorocyclohexa-3.5-diene-1.2-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[2o#6c]#6c[#6c1f] 3.9723 0.0000 -0.0496 -0.0507 0.0000 -0.2364 0.0000 0.0000 -0.0324 0.0789 0.0000 -0.0085 -0.0118 0.0000 0.0000 0.2631 -0.0381 0.0258 0.0000 0.0000 -0.0004 0.0098 0.0000 0.0000 0.0041 0.0291 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.059076 AX2:C-0.030431 Kappa=1.023456;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-benzoquinone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-benzoquinone !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[2o#6c]#6c[#6c1h] 3.9864 0.0000 0.0614 0.0059 0.0000 -0.2422 0.0000 0.0000 0.0787 -0.0174 0.0000 0.0141 0.0025 0.0000 0.0000 0.2671 0.0189 0.0208 0.0000 0.0000 0.0078 -0.0096 0.0000 0.0000 -0.0251 -0.0049 Symmetrie: mz KS: X:O(4) Y:C(2) AX1:O0.190273 AX2:C0.068560 Kappa=1.021694;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/alloxan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: alloxan !Degree of planarity (1 is planar): 1.000000. 6-C2o#6c[2o#6n]#6c[2o#6n] 3.9383 0.0000 0.0000 0.0000 0.0886 0.2148 0.0000 0.0000 -0.1417 0.0000 0.2005 0.0000 0.0000 0.1728 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0000 0.0245 0.0000 Symmetrie: mm2 KS: Z:O(9) Y:C(2) AX1:O0.206741 AX2:C-0.005387 Kappa=1.027516;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-imidazo[4.5]pyridin-5-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-imidazo[4.5]pyridin-5-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1c]#6c[#6c1h] 3.9727 0.0000 0.0572 -0.0410 0.0000 -0.2021 0.0000 0.0000 0.0872 0.0459 0.0000 -0.0027 -0.0078 0.0000 0.0000 0.2778 -0.0264 0.0122 0.0000 0.0000 0.0087 0.0024 0.0000 0.0000 -0.0514 0.0229 Symmetrie: mz KS: X:O(11) Y:N(2) AX1:O0.172590 AX2:N0.055641 Kappa=1.017434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1c]#6n[#6c1c] 3.9359 0.0000 0.0743 0.0093 0.0000 -0.1953 0.0000 0.0000 0.0825 -0.0196 0.0000 0.0012 0.0048 0.0000 0.0000 0.2907 0.0151 0.0174 0.0000 0.0000 0.0078 -0.0052 0.0000 0.0000 -0.0598 -0.0159 Symmetrie: mz KS: X:O(12) Y:N(4) AX1:O0.177035 AX2:N0.085777 Kappa=1.023364;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrolo[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrolo[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1c]#6n[#6c1h] 3.9642 0.0000 0.0801 0.0067 0.0000 -0.2124 0.0000 0.0000 0.0918 -0.0065 0.0000 0.0054 0.0005 0.0000 0.0000 0.2980 0.0040 0.0108 0.0000 0.0000 0.0031 -0.0040 0.0000 0.0000 -0.0755 -0.0054 Symmetrie: mz KS: X:O(12) Y:N(9) AX1:O0.183054 AX2:N0.081303 Kappa=1.020030;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrolo[2.3-d]pyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrolo[2.3-d]pyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1c]#6n[#6c] 3.9183 0.0000 0.0678 0.0345 0.0000 -0.2063 0.0000 0.0000 0.1127 -0.0596 0.0000 0.0066 -0.0036 0.0000 0.0000 0.2808 0.0402 0.0195 0.0000 0.0000 0.0094 -0.0007 0.0000 0.0000 -0.0483 -0.0184 Symmetrie: mz KS: X:O(11) Y:N(9) AX1:O0.183675 AX2:N0.081121 Kappa=1.025601;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1h]#6n[#6c1c] 3.9587 0.0000 0.0865 -0.0045 0.0000 -0.2094 0.0000 0.0000 0.0959 0.0177 0.0000 0.0087 -0.0042 0.0000 0.0000 0.2939 -0.0145 0.0115 0.0000 0.0000 0.0078 0.0030 0.0000 0.0000 -0.0667 0.0205 Symmetrie: mz KS: X:O(12) Y:N(8) AX1:O0.185388 AX2:N0.069240 Kappa=1.018725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#65c1h]#6n[#6c1h] 4.0048 0.0000 -0.0484 -0.0678 0.0000 -0.2126 0.0000 0.0000 -0.0423 0.0833 0.0000 -0.0066 -0.0073 0.0000 0.0000 0.3006 -0.0384 0.0049 0.0000 0.0000 -0.0035 -0.0012 0.0000 0.0000 0.0455 0.0622 Symmetrie: mz KS: X:N(1) Y:N(4) AX2:N0.082751 AX1:N0.071054 Kappa=1.013802;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylquinolin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylquinolin-2-1H-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#66c1c]#6c[#6c1c] 3.9646 0.0000 0.0573 -0.0345 0.0000 -0.2128 0.0000 0.0000 0.0755 0.0438 0.0000 -0.0024 -0.0050 0.0000 0.0000 0.2802 -0.0051 0.0156 0.0000 0.0000 0.0111 0.0005 0.0000 0.0000 -0.0390 0.0283 Symmetrie: mz KS: X:O(14) Y:N(9) AX1:O0.173362 AX2:N0.061887 Kappa=1.019675;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-hydroxy-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-hydroxy-1-methylquinolin-2-one !Degree of planarity (1 is planar): 0.999522. 6-C2o#6n[#66c1c]#6c[#6c1h] 3.9682 0.0000 0.0596 -0.0407 0.0000 -0.2144 0.0000 0.0000 0.0771 0.0447 0.0000 -0.0022 -0.0023 0.0000 0.0000 0.2808 -0.0115 0.0151 0.0000 0.0000 0.0096 0.0031 0.0000 0.0000 -0.0411 0.0115 Symmetrie: mz KS: X:O(13) Y:N(2) AX1:O0.174286 AX2:N0.054742 Kappa=1.018517;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2-oxo-1.2-dihydrochiniline-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2-oxo-1.2-dihydrochiniline-3-carboxamide !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#66c1h]#6c[#6c1c] 3.9693 0.0000 0.0478 -0.0361 0.0000 -0.2191 0.0000 0.0000 0.0640 0.0391 0.0000 -0.0028 -0.0080 0.0000 0.0000 0.2814 -0.0340 0.0109 0.0000 0.0000 0.0043 0.0051 0.0000 0.0000 -0.0339 0.0274 Symmetrie: mz KS: X:O(13) Y:N(9) AX1:O0.163892 AX2:N0.080246 Kappa=1.016638;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-aminoquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-aminoquinolin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#66c1h]#6c[#6c1h] 3.9728 0.0000 0.0590 -0.0366 0.0000 -0.2177 0.0000 0.0000 0.0804 0.0504 0.0000 0.0020 -0.0076 0.0000 0.0000 0.2782 -0.0232 0.0125 0.0000 0.0000 0.0066 0.0011 0.0000 0.0000 -0.0505 0.0325 Symmetrie: mz KS: X:O(15) Y:N(10) AX1:O0.175716 AX2:N0.068344 Kappa=1.017451;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminoquinazoline-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminoquinazoline-2.4-dione !Degree of planarity (1 is planar): 0.999911. 6-C2o#6n[#66c1h]#6n[#6c1n] 3.9651 0.0000 0.0835 -0.0103 0.0000 -0.2070 0.0000 0.0000 0.0913 0.0078 0.0000 0.0030 -0.0034 0.0000 0.0000 0.3004 -0.0019 0.0137 0.0000 0.0000 0.0102 0.0036 0.0000 0.0000 -0.0678 -0.0040 Symmetrie: mz KS: X:O(13) Y:N(10) AX1:O0.183119 AX2:N0.076781 Kappa=1.020502;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinolin-2-one !Degree of planarity (1 is planar): 0.999694. 6-C2o#6n[#66c@3c]#6c[#6c1h] 3.9617 0.0000 0.0625 -0.0383 0.0000 -0.2141 0.0000 0.0000 0.0832 0.0469 0.0000 0.0014 -0.0048 0.0000 0.0000 0.2819 -0.0066 0.0133 0.0000 0.0000 0.0102 -0.0009 0.0000 0.0000 -0.0458 0.0295 Symmetrie: mz KS: X:O(18) Y:N(10) AX1:O0.178006 AX2:N0.052185 Kappa=1.019555;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-1-cyclopropylquinazoline-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-1-cyclopropylquinazoline-2.4-dione !Degree of planarity (1 is planar): 0.998820. 6-C2o#6n[#66c@3c]#6n[#6c1n] 3.9475 0.0000 0.0824 -0.0061 0.0000 -0.2024 0.0000 0.0000 0.0933 0.0103 0.0000 0.0008 -0.0039 0.0000 0.0000 0.2975 -0.0128 0.0186 0.0000 0.0000 0.0109 0.0006 0.0000 0.0000 -0.0636 0.0023 Symmetrie: mz KS: X:O(16) Y:N(13) AX1:O0.183291 AX2:N0.074894 Kappa=1.022491;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinazolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinazolin-2-one !Degree of planarity (1 is planar): 0.999098. 6-C2o#6n[#66c@3c]#6n[#6c] 3.9415 0.0000 0.0749 -0.0239 0.0000 -0.2153 0.0000 0.0000 0.1141 0.0389 0.0000 0.0142 0.0062 0.0000 0.0000 0.2861 -0.0127 0.0172 0.0000 0.0000 0.0161 -0.0059 0.0000 0.0000 -0.0604 0.0110 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.189068 AX2:N0.044864 Kappa=1.023546;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#65c[#5n#65c] 3.9496 0.0000 0.0522 -0.0341 0.0000 -0.1983 0.0000 0.0000 0.0739 0.0439 0.0000 -0.0062 -0.0074 0.0000 0.0000 0.2771 -0.0117 0.0148 0.0000 0.0000 0.0103 0.0046 0.0000 0.0000 -0.0492 0.0287 Symmetrie: mz KS: X:O(11) Y:N(2) AX1:O0.167638 AX2:N0.062998 Kappa=1.020342;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 0.999387. 6-C2o#6n[#6c1c]#65c[#5o#65c] 3.9356 0.0000 0.0614 -0.0313 0.0000 -0.1985 0.0000 0.0000 0.0889 0.0508 0.0000 -0.0057 -0.0065 0.0000 0.0000 0.2743 -0.0150 0.0160 0.0000 0.0000 0.0117 0.0032 0.0000 0.0000 -0.0539 0.0299 Symmetrie: mz KS: X:O(16) Y:N(2) AX1:O0.176878 AX2:N0.044209 Kappa=1.021930;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#65c[#65c#5c] 3.9376 0.0000 0.0664 -0.0402 0.0000 -0.2189 0.0000 0.0000 0.0997 0.0501 0.0000 0.0038 -0.0069 0.0000 0.0000 0.2752 -0.0179 0.0172 0.0000 0.0000 0.0082 0.0022 0.0000 0.0000 -0.0571 0.0171 Symmetrie: mz KS: X:O(1) Y:N(9) AX1:O0.184341 AX2:N0.038810 Kappa=1.020865;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoquinolin-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoquinolin-1(2H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#66c[#66c#6c] 3.9578 0.0000 0.0589 -0.0358 0.0000 -0.2115 0.0000 0.0000 0.0756 0.0440 0.0000 0.0001 -0.0058 0.0000 0.0000 0.2785 -0.0165 0.0163 0.0000 0.0000 0.0087 0.0022 0.0000 0.0000 -0.0418 0.0276 Symmetrie: mz KS: X:O(14) Y:N(2) AX1:O0.174513 AX2:N0.067447 Kappa=1.020663;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylpyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylpyridin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#6c[#6c1c] 3.9470 0.0000 0.0550 -0.0461 0.0000 -0.1989 0.0000 0.0000 0.0791 0.0571 0.0000 -0.0058 -0.0097 0.0000 0.0000 0.2685 -0.0217 0.0166 0.0000 0.0000 0.0124 0.0054 0.0000 0.0000 -0.0415 0.0286 Symmetrie: mz KS: X:O(9) Y:N(2) AX1:O0.170618 AX2:N0.056656 Kappa=1.020247;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1.8-naphthyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1,8-naphthyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#6c[#6c1h] 3.9497 0.0000 0.0550 -0.0484 0.0000 -0.2036 0.0000 0.0000 0.0844 0.0583 0.0000 -0.0044 -0.0105 0.0000 0.0000 0.2696 -0.0328 0.0152 0.0000 0.0000 0.0127 0.0047 0.0000 0.0000 -0.0491 0.0293 Symmetrie: mz KS: X:O(12) Y:N(2) AX1:O0.173327 AX2:N0.048817 Kappa=1.019786;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1.3.5-triazinane-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#6n[#6c1c] 3.9512 0.0000 0.0000 0.0000 0.0871 0.1958 0.0000 0.0000 -0.1301 0.0000 0.2517 0.0000 0.0000 0.1958 0.0000 0.0000 0.0000 -0.0449 0.0000 0.0000 -0.0442 0.0000 0.0000 0.0000 0.0142 0.0000 Symmetrie: mm2 KS: Z:O(11) Y:N(8) AX1:O0.188633 AX2:N0.071530 Kappa=1.019738;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrimidine-2.4(1H.3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrimidine-2.4(1H.3H)-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#6n[#6c1h] 3.9721 0.0000 0.0823 0.0042 0.0000 -0.2138 0.0000 0.0000 0.0931 -0.0089 0.0000 0.0090 0.0050 0.0000 0.0000 0.2981 0.0158 0.0126 0.0000 0.0000 0.0109 -0.0018 0.0000 0.0000 -0.0654 -0.0092 Symmetrie: mz KS: X:O(9) Y:N(2) AX1:O0.184487 AX2:N0.077171 Kappa=1.017558;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylpyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylpyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1c]#6n[#6c] 3.9356 0.0000 0.0700 -0.0351 0.0000 -0.2076 0.0000 0.0000 0.1194 0.0608 0.0000 0.0090 0.0011 0.0000 0.0000 0.2745 -0.0351 0.0182 0.0000 0.0000 0.0186 -0.0007 0.0000 0.0000 -0.0584 0.0250 Symmetrie: mz KS: X:O(10) Y:N(1) AX1:O0.184851 AX2:N0.034228 Kappa=1.022892;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#65c[#5n#65c] 3.9791 0.0000 0.0568 -0.0326 0.0000 -0.2043 0.0000 0.0000 0.0781 0.0406 0.0000 -0.0026 -0.0076 0.0000 0.0000 0.2805 -0.0153 0.0099 0.0000 0.0000 0.0069 0.0040 0.0000 0.0000 -0.0553 0.0237 Symmetrie: mz KS: X:O(1) Y:N(10) AX1:O0.170659 AX2:N0.068211 Kappa=1.016311;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#65c[#5o#65c] 3.9390 0.0000 0.0642 -0.0326 0.0000 -0.2055 0.0000 0.0000 0.1039 0.0464 0.0000 -0.0005 -0.0073 0.0000 0.0000 0.2693 -0.0250 0.0117 0.0000 0.0000 0.0141 0.0017 0.0000 0.0000 -0.0658 0.0214 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.178952 AX2:N0.056862 Kappa=1.022249;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminofuro[2.3-d]pyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminofuro[2.3-d]pyrimidin-4-one !Degree of planarity (1 is planar): 0.999968. 6-C2o#6n[#6c1h]#65c[#65c#5c] 3.9467 0.0000 0.0642 -0.0513 0.0000 -0.2137 0.0000 0.0000 0.1083 0.0695 0.0000 0.0032 -0.0123 0.0000 0.0000 0.2675 -0.0371 0.0115 0.0000 0.0000 0.0099 0.0049 0.0000 0.0000 -0.0587 0.0319 Symmetrie: mz KS: X:O(1) Y:N(11) AX1:O0.182478 AX2:N0.036918 Kappa=1.019573;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#66c[#66c#6c] 3.9464 0.0000 0.0656 -0.0461 0.0000 -0.2247 0.0000 0.0000 0.0958 0.0490 0.0000 0.0070 -0.0079 0.0000 0.0000 0.2754 -0.0215 0.0126 0.0000 0.0000 0.0116 0.0026 0.0000 0.0000 -0.0586 0.0135 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.182351 AX2:N0.065522 Kappa=1.021846;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[#6c1c] 3.9801 0.0000 0.0628 -0.0454 0.0000 -0.2169 0.0000 0.0000 0.0996 0.0512 0.0000 0.0026 -0.0101 0.0000 0.0000 0.2754 -0.0248 0.0054 0.0000 0.0000 0.0202 0.0036 0.0000 0.0000 -0.0629 0.0158 Symmetrie: mz KS: X:O(10) Y:N(6) AX1:O0.173558 AX2:N0.064690 Kappa=1.019222;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[#6c1h] 3.9585 0.0000 0.0598 -0.0473 0.0000 -0.2136 0.0000 0.0000 0.0978 0.0584 0.0000 0.0013 -0.0104 0.0000 0.0000 0.2708 -0.0277 0.0105 0.0000 0.0000 0.0142 0.0039 0.0000 0.0000 -0.0608 0.0256 Symmetrie: mz KS: X:O(2) Y:N(8) AX1:O0.176234 AX2:N0.057395 Kappa=1.019885;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-diaminopyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-diaminopyridin-2-one !Degree of planarity (1 is planar): 0.999983. 6-C2o#6n[#6c1h]#6c[#6c1n] 3.9787 0.0000 0.0503 -0.0435 0.0000 -0.2032 0.0000 0.0000 0.0836 0.0458 0.0000 -0.0057 -0.0109 0.0000 0.0000 0.2734 -0.0184 0.0120 0.0000 0.0000 0.0118 0.0043 0.0000 0.0000 -0.0584 0.0160 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.165807 AX2:N0.070315 Kappa=1.018289;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxypyrazin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxypyrazin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[#6n1o] 3.9500 0.0000 0.0735 -0.0220 0.0000 -0.2029 0.0000 0.0000 0.0915 0.0226 0.0000 0.0029 -0.0028 0.0000 0.0000 0.2696 -0.0096 0.0195 0.0000 0.0000 0.0111 -0.0070 0.0000 0.0000 -0.0608 0.0104 Symmetrie: mz KS: X:O(8) Y:N(6) AX1:O0.183454 AX2:N0.078213 Kappa=1.020232;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylpyrazin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylpyrazin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[#6n@6c] 3.9632 0.0000 0.0620 -0.0403 0.0000 -0.2108 0.0000 0.0000 0.0965 0.0440 0.0000 0.0006 -0.0073 0.0000 0.0000 0.2691 -0.0310 0.0136 0.0000 0.0000 0.0139 -0.0012 0.0000 0.0000 -0.0554 0.0238 Symmetrie: mz KS: X:O(1) Y:N(13) AX1:O0.176809 AX2:N0.070797 Kappa=1.021067;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminopyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminopyridin-2-one !Degree of planarity (1 is planar): 0.999905. 6-C2o#6n[#6c1h]#6c[1.5n#6c] 3.9558 0.0000 0.0570 -0.0314 0.0000 -0.2034 0.0000 0.0000 0.0827 0.0305 0.0000 -0.0037 -0.0038 0.0000 0.0000 0.2713 -0.0063 0.0133 0.0000 0.0000 0.0133 -0.0016 0.0000 0.0000 -0.0577 0.0083 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.168276 AX2:N0.083824 Kappa=1.020328;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/piperazine-1.4-en-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: piperazine-1.4-en-2.5-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[2c#6n] 3.9531 0.0000 -0.0270 -0.0706 0.0000 -0.2239 0.0000 0.0000 -0.0236 0.0788 0.0000 -0.0057 -0.0069 0.0000 0.0000 0.2786 -0.0403 0.0160 0.0000 0.0000 -0.0112 -0.0004 0.0000 0.0000 0.0300 0.0406 Symmetrie: mz KS: X:C(5) Y:N(3) AX2:N0.093096 AX1:C0.043956 Kappa=1.019660;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/alloxan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: alloxan !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6c[2o#6c] 3.9958 0.0000 0.0836 -0.0285 0.0000 -0.2283 0.0000 0.0000 0.0988 0.0174 0.0000 0.0130 -0.0014 0.0000 0.0000 0.2788 0.0061 0.0210 0.0000 0.0000 0.0067 -0.0120 0.0000 0.0000 -0.0501 0.0000 Symmetrie: mz KS: X:O(6) Y:N(1) AX1:O0.198395 AX2:N0.080080 Kappa=1.020129;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2.4-dione (uracil) !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6n[#6c1h] 3.8621 0.0000 0.1321 -0.0964 0.0000 -0.1500 0.0000 0.0000 0.1347 0.0536 0.0000 0.0123 -0.0146 0.0000 0.0000 0.3846 -0.0015 0.0293 0.0000 0.0000 0.0379 0.0271 0.0000 0.0000 -0.0695 0.0234 Symmetrie: mz KS: X:O(4) Y:N(2) AX1:O0.187682 AX2:N0.074586 Kappa=1.044326;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1h]#6n[#6c] 3.9591 0.0000 0.0725 0.0307 0.0000 -0.2152 0.0000 0.0000 0.1209 -0.0565 0.0000 0.0129 -0.0007 0.0000 0.0000 0.2809 0.0372 0.0162 0.0000 0.0000 0.0159 0.0020 0.0000 0.0000 -0.0690 -0.0262 Symmetrie: mz KS: X:O(1) Y:N(7) AX1:O0.187707 AX2:N0.079326 Kappa=1.021065;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminoisoquinolin-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminoisoquinolin-1-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c1n]#66c[#66c#6c] 3.9871 0.0000 0.0556 -0.0335 0.0000 -0.2165 0.0000 0.0000 0.0871 0.0424 0.0000 -0.0006 -0.0064 0.0000 0.0000 0.2795 -0.0206 0.0154 0.0000 0.0000 0.0159 0.0011 0.0000 0.0000 -0.0496 0.0279 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.174966 AX2:N0.065184 Kappa=1.019736;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridine-2-one !Degree of planarity (1 is planar): 0.999989. 6-C2o#6n[#6c@3c]#6c[#6c1h] 3.9457 0.0000 0.0619 -0.0514 0.0000 -0.2034 0.0000 0.0000 0.0893 0.0628 0.0000 -0.0027 -0.0100 0.0000 0.0000 0.2675 -0.0236 0.0137 0.0000 0.0000 0.0129 0.0056 0.0000 0.0000 -0.0439 0.0308 Symmetrie: mz KS: X:O(15) Y:N(8) AX1:O0.176034 AX2:N0.041906 Kappa=1.019150;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c@5c]#6c[#6c1h] 3.9393 0.0000 0.0529 -0.0611 0.0000 -0.2000 0.0000 0.0000 0.0879 0.0727 0.0000 -0.0089 -0.0123 0.0000 0.0000 0.2707 -0.0121 0.0133 0.0000 0.0000 0.0140 0.0052 0.0000 0.0000 -0.0422 0.0144 Symmetrie: mz KS: X:O(1) Y:N(7) AX1:O0.165022 AX2:N0.039536 Kappa=1.021069;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyridin-2-1H-one !Degree of planarity (1 is planar): 0.999903. 6-C2o#6n[#6c@6c]#6c[#6c1h] 3.9404 0.0000 0.0639 -0.0563 0.0000 -0.2051 0.0000 0.0000 0.0980 0.0627 0.0000 -0.0014 -0.0093 0.0000 0.0000 0.2683 -0.0213 0.0124 0.0000 0.0000 0.0163 0.0050 0.0000 0.0000 -0.0540 0.0169 Symmetrie: mz KS: X:O(1) Y:N(7) AX1:O0.178055 AX2:N0.035425 Kappa=1.021315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1.3.5-triazinane-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1.3.5-triazinane-2.4.6-trione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c@6c]#6n[#6c1h] 3.9601 0.0000 0.0922 0.0074 0.0000 -0.2211 0.0000 0.0000 0.1074 0.0035 0.0000 0.0124 -0.0015 0.0000 0.0000 0.2961 -0.0052 0.0139 0.0000 0.0000 0.0075 -0.0015 0.0000 0.0000 -0.0739 0.0117 Symmetrie: mz KS: X:O(1) Y:N(13) AX1:O0.194086 AX2:N0.075736 Kappa=1.020145;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-diphenyl-1.3.5-triazinane-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-diphenyl-1.3.5-triazinane-2.4.6-trione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c@6c]#6n[#6c@6c] 3.9483 0.0000 0.0000 0.0000 0.0941 0.2058 0.0000 0.0000 -0.1248 0.0000 0.2528 0.0000 0.0000 0.1977 0.0000 0.0000 0.0000 -0.0506 0.0000 0.0000 -0.0486 0.0000 0.0000 0.0000 0.0085 0.0000 Symmetrie: mm2 KS: Z:O(21) Y:N(13) AX1:O0.195285 AX2:N0.061420 Kappa=1.022299;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one_1H/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one_1H !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c]#66c[#66c#6c] 3.9444 0.0000 0.0637 -0.0150 0.0000 -0.2321 0.0000 0.0000 0.0961 -0.0003 0.0000 0.0138 -0.0072 0.0000 0.0000 0.2778 0.0074 0.0173 0.0000 0.0000 0.0169 0.0012 0.0000 0.0000 -0.0414 0.0105 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.184476 AX2:N0.057877 Kappa=1.023329;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-5-nitrosopyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-5-nitrosopyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6c]#6c[1.5n#6c] 3.9858 0.0000 -0.0555 0.0009 0.0000 -0.2287 0.0000 0.0000 -0.0222 -0.0311 0.0000 -0.0245 -0.0069 0.0000 0.0000 0.3131 -0.0017 0.0143 0.0000 0.0000 -0.0021 -0.0020 0.0000 0.0000 0.0188 0.0180 Symmetrie: mz KS: X:O(5) Y:N(6) AX2:N0.139187 AX1:O0.087294 Kappa=1.018545;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3(2H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6n1h]#6c[#6c1h] 3.9645 0.0000 0.0657 -0.0369 0.0000 -0.2164 0.0000 0.0000 0.0954 0.0505 0.0000 0.0012 -0.0071 0.0000 0.0000 0.2705 -0.0270 0.0123 0.0000 0.0000 0.0150 0.0008 0.0000 0.0000 -0.0619 0.0232 Symmetrie: mz KS: X:O(1) Y:N(7) AX1:O0.179189 AX2:N0.064258 Kappa=1.020246;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6n1h]#6c[#6n1h] 3.9827 0.0000 0.0653 -0.0349 0.0000 -0.2188 0.0000 0.0000 0.0955 0.0403 0.0000 0.0020 -0.0044 0.0000 0.0000 0.2743 -0.0146 0.0134 0.0000 0.0000 0.0154 -0.0026 0.0000 0.0000 -0.0688 0.0151 Symmetrie: mz KS: X:O(1) Y:N(13) AX1:O0.180997 AX2:N0.081161 Kappa=1.021575;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6n[#6n1h]#6c[#6n@6c] 3.9571 0.0000 0.0660 -0.0285 0.0000 -0.2134 0.0000 0.0000 0.0928 0.0350 0.0000 0.0003 -0.0041 0.0000 0.0000 0.2686 -0.0291 0.0147 0.0000 0.0000 0.0151 -0.0044 0.0000 0.0000 -0.0564 0.0215 Symmetrie: mz KS: X:O(1) Y:N(13) AX1:O0.178656 AX2:N0.079833 Kappa=1.022390;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-1-aminoethylidene-3H-chromene-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethylidene-3H-chromene-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#66c]#6c[#6c1.5c] 3.9348 0.0000 0.0741 -0.0711 0.0000 -0.2153 0.0000 0.0000 0.1110 0.0630 0.0000 0.0060 -0.0202 0.0000 0.0000 0.2852 -0.0445 0.0116 0.0000 0.0000 0.0068 0.0152 0.0000 0.0000 -0.0307 0.0377 Symmetrie: mz KS: X:O(11) Y:O(9) AX1:O0.191141 AX2:O0.014230 Kappa=1.020030;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#66c]#6c[#6c1c] 3.9312 0.0000 0.0794 -0.0694 0.0000 -0.2142 0.0000 0.0000 0.1243 0.0648 0.0000 0.0091 -0.0159 0.0000 0.0000 0.2820 -0.0252 0.0138 0.0000 0.0000 0.0117 0.0084 0.0000 0.0000 -0.0607 0.0358 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.195572 AX2:O0.015242 Kappa=1.023434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#66c]#6c[#6c1h] 3.9444 0.0000 -0.1017 0.0373 0.0000 -0.2141 0.0000 0.0000 -0.1233 -0.0619 0.0000 -0.0172 0.0001 0.0000 0.0000 0.2847 0.0017 0.0188 0.0000 0.0000 -0.0144 0.0028 0.0000 0.0000 0.0468 -0.0349 Symmetrie: mz KS: X:O(8) Y:O(9) AX2:O0.196749 AX1:O0.009587 Kappa=1.019631;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-chromen-2-one !Degree of planarity (1 is planar): 0.999915. 6-C2o#6o[#66c]#6c[#6c@6c] 3.9281 0.0000 0.0816 -0.0674 0.0000 -0.2136 0.0000 0.0000 0.1284 0.0633 0.0000 0.0096 -0.0154 0.0000 0.0000 0.2790 -0.0323 0.0143 0.0000 0.0000 0.0114 0.0080 0.0000 0.0000 -0.0589 0.0383 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.197261 AX2:O0.012393 Kappa=1.023646;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#6c]#6c[#6c1c] 3.9352 0.0000 0.0775 -0.0760 0.0000 -0.2062 0.0000 0.0000 0.1295 0.0749 0.0000 0.0057 -0.0165 0.0000 0.0000 0.2745 -0.0324 0.0153 0.0000 0.0000 0.0129 0.0115 0.0000 0.0000 -0.0615 0.0367 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.195866 AX2:O-0.001118 Kappa=1.022983;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chloro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chloro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#6c]#6c[#6c1cl] 3.8552 0.0000 0.0924 -0.0606 0.0000 -0.2003 0.0000 0.0000 0.1382 0.0640 0.0000 0.0085 -0.0131 0.0000 0.0000 0.2659 -0.0302 0.0249 0.0000 0.0000 0.0117 0.0067 0.0000 0.0000 -0.0615 0.0386 Symmetrie: mz KS: X:O(1) Y:O(8) AX1:O0.202817 AX2:O-0.002741 Kappa=1.025287;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#6c]#6c[#6c1f] 3.9038 0.0000 0.0913 -0.0649 0.0000 -0.2026 0.0000 0.0000 0.1349 0.0614 0.0000 0.0082 -0.0122 0.0000 0.0000 0.2679 -0.0211 0.0199 0.0000 0.0000 0.0132 0.0068 0.0000 0.0000 -0.0675 0.0336 Symmetrie: mz KS: X:O(1) Y:O(8) AX1:O0.201724 AX2:O0.003002 Kappa=1.025500;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-C2o#6o[#6c]#6c[#6c1h] 3.9351 0.0000 0.0801 -0.0772 0.0000 -0.2084 0.0000 0.0000 0.1373 0.0821 0.0000 0.0069 -0.0174 0.0000 0.0000 0.2685 -0.0352 0.0152 0.0000 0.0000 0.0124 0.0126 0.0000 0.0000 -0.0662 0.0450 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.198803 AX2:O-0.012389 Kappa=1.022188;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6c1cl] 5.0656 0.0000 -0.0515 -0.0821 0.0000 -0.1134 0.0000 0.0000 -0.0213 0.0524 0.0000 -0.0123 -0.0249 0.0000 0.0000 0.0865 -0.0138 0.0037 0.0000 0.0000 -0.0012 -0.0047 0.0000 0.0000 0.0099 0.0155 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.149927 AX2:C0.135004 Kappa=1.001090;=1.050081;=1.050081;=1.050081;=1.050081;=1.050081; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6c1f] 5.0830 0.0000 -0.0454 -0.0806 0.0000 -0.1063 0.0000 0.0000 -0.0194 0.0464 0.0000 -0.0109 -0.0237 0.0000 0.0000 0.0826 -0.0157 0.0004 0.0000 0.0000 -0.0010 -0.0044 0.0000 0.0000 0.0098 0.0109 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.158061 AX2:C0.131812 Kappa=1.003702;=1.061414;=1.061414;=1.061414;=1.061414;=1.061414; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazo[4,5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6c1h] 5.0764 0.0000 -0.0473 -0.0891 0.0000 -0.1371 0.0000 0.0000 -0.0257 0.0546 0.0000 -0.0113 -0.0283 0.0000 0.0000 0.0944 -0.0078 0.0021 0.0000 0.0000 0.0003 0.0018 0.0000 0.0000 0.0109 0.0170 Symmetrie: mz KS: X:C(11) Y:C(12) AX1:C0.134346 AX2:C0.132863 Kappa=1.002755;=1.056181;=1.056181;=1.056181;=1.056181;=1.056181; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3H-imidazo[4.5-b]pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3H-imidazo[4.5-b]pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6c1h]1c 5.0766 0.0000 -0.0051 0.0237 0.0000 -0.0439 0.0000 0.0000 -0.0045 -0.0107 0.0000 0.0073 0.0196 0.0000 0.0000 0.2075 -0.0160 0.0049 0.0000 0.0000 0.0034 -0.0098 0.0000 0.0000 0.0123 0.0169 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.119383 AX2:C0.105364 Kappa=1.004144;=0.900347;=0.900347;=0.900347;=0.900347;=0.900347; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7H-pyrrolo[2.3-d]pyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7H-pyrrolo[2.3-d]pyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6n1.5n] 5.1359 0.0000 -0.0614 -0.0811 0.0000 -0.0860 0.0000 0.0000 -0.0128 0.0521 0.0000 -0.0159 -0.0194 0.0000 0.0000 0.0904 -0.0129 0.0028 0.0000 0.0000 0.0024 -0.0014 0.0000 0.0000 0.0094 0.0143 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.137273 AX2:C0.127316 Kappa=1.000570;=1.036558;=1.036558;=1.036558;=1.036558;=1.036558; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6n1h] 5.1167 0.0000 -0.0677 -0.0731 0.0000 -0.1219 0.0000 0.0000 -0.0275 0.0471 0.0000 -0.0217 -0.0192 0.0000 0.0000 0.0922 -0.0177 0.0017 0.0000 0.0000 -0.0010 -0.0027 0.0000 0.0000 0.0202 0.0181 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.137110 AX2:C0.133221 Kappa=1.000523;=1.040816;=1.040816;=1.040816;=1.040816;=1.040816; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[#6n1o] 5.1081 0.0000 -0.0517 -0.0853 0.0000 -0.0814 0.0000 0.0000 -0.0234 0.0539 0.0000 -0.0134 -0.0235 0.0000 0.0000 0.0810 -0.0178 0.0059 0.0000 0.0000 -0.0015 0.0013 0.0000 0.0000 0.0135 0.0144 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.138628 AX2:C0.137918 Kappa=0.999909;=1.045843;=1.045843;=1.045843;=1.045843;=1.045843; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-imidazo[4.5]pyridin-5-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-imidazo[4.5]pyridin-5-one !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[2o#6c]1c 5.0813 0.0000 -0.0104 0.0153 0.0000 0.0224 0.0000 0.0000 0.0047 -0.0048 0.0000 0.0077 0.0166 0.0000 0.0000 0.1618 -0.0058 0.0087 0.0000 0.0000 0.0033 -0.0021 0.0000 0.0000 -0.0004 -0.0111 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.099339 AX2:C0.055641 Kappa=1.005464;=1.001489;=1.001489;=1.001489;=1.001489;=1.001489; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrolo[2.3-d]pyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrolo[2.3-d]pyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[2o#6n]1c 5.1174 0.0000 -0.0121 0.0181 0.0000 0.0291 0.0000 0.0000 0.0014 -0.0092 0.0000 0.0067 0.0170 0.0000 0.0000 0.1565 -0.0057 0.0125 0.0000 0.0000 0.0029 -0.0042 0.0000 0.0000 0.0005 -0.0086 Symmetrie: mz KS: X:C(6) Y:C(10) AX1:C0.113043 AX2:C0.028195 Kappa=1.004299;=1.019317;=1.019317;=1.019317;=1.019317;=1.019317; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2,3-d]pyrimidine-2,4-dione !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5n#65c]#6c[2o#6n]1h 4.9060 0.0000 0.0171 0.0048 0.0000 0.0554 0.0000 0.0000 -0.0008 -0.0036 0.0000 0.0054 0.0026 0.0000 0.0000 0.1292 0.0143 0.0103 0.0000 0.0000 0.0008 -0.0031 0.0000 0.0000 -0.0066 -0.0111 Symmetrie: mz KS: X:C(2) Y:C(11) AX2:C0.092512 AX1:C0.074140 Kappa=1.010727;=1.107414;=1.107414;=1.107414;=1.107414;=1.107414; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5o#65c]#6c[#6c1cl] 5.0404 0.0000 -0.0508 -0.0743 0.0000 -0.1171 0.0000 0.0000 -0.0209 0.0529 0.0000 -0.0159 -0.0216 0.0000 0.0000 0.0835 -0.0101 0.0027 0.0000 0.0000 0.0004 -0.0034 0.0000 0.0000 0.0137 0.0122 Symmetrie: mz KS: X:C(8) Y:C(10) AX1:C0.152028 AX2:C0.145277 Kappa=1.003337;=1.075481;=1.075481;=1.075481;=1.075481;=1.075481; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5o#65c]#6c[#6c1f] 5.0585 0.0000 -0.0531 -0.0698 0.0000 -0.1113 0.0000 0.0000 -0.0201 0.0464 0.0000 -0.0167 -0.0203 0.0000 0.0000 0.0819 -0.0136 0.0011 0.0000 0.0000 0.0009 -0.0034 0.0000 0.0000 0.0124 0.0118 Symmetrie: mz KS: X:C(8) Y:C(10) AX2:C0.155240 AX1:C0.147073 Kappa=1.005131;=1.076738;=1.076738;=1.076738;=1.076738;=1.076738; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuro[2.3-d]pyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuro[2.3-d]pyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5o#65c]#6c[#6n1.5n] 5.1123 0.0000 -0.0562 -0.0773 0.0000 -0.0877 0.0000 0.0000 -0.0115 0.0573 0.0000 -0.0155 -0.0214 0.0000 0.0000 0.0816 -0.0173 0.0047 0.0000 0.0000 -0.0002 0.0007 0.0000 0.0000 0.0161 0.0120 Symmetrie: mz KS: X:C(10) Y:C(3) AX1:C0.151557 AX2:C0.119129 Kappa=1.001689;=1.057529;=1.057529;=1.057529;=1.057529;=1.057529; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5o#65c]#6c[#6n1h] 5.0811 0.0000 -0.0630 -0.0697 0.0000 -0.1239 0.0000 0.0000 -0.0215 0.0500 0.0000 -0.0193 -0.0194 0.0000 0.0000 0.0852 -0.0196 -0.0001 0.0000 0.0000 -0.0014 -0.0029 0.0000 0.0000 0.0182 0.0102 Symmetrie: mz KS: X:C(1) Y:C(8) AX1:C0.152315 AX2:C0.127065 Kappa=1.003444;=1.074928;=1.074928;=1.074928;=1.074928;=1.074928; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#5o#65c]#6c[2o#6n]1h 4.9005 0.0000 -0.0011 0.0239 0.0000 0.0468 0.0000 0.0000 0.0049 0.0017 0.0000 0.0010 0.0064 0.0000 0.0000 0.1380 -0.0037 0.0135 0.0000 0.0000 0.0027 -0.0008 0.0000 0.0000 -0.0042 0.0015 Symmetrie: mz KS: X:C(7) Y:C(11) AX1:C0.109201 AX2:C0.069240 Kappa=1.010164;=1.063345;=1.063345;=1.063345;=1.063345;=1.063345; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylfuro[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylfuro[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6c1c] 5.0978 0.0000 -0.0614 -0.0824 0.0000 -0.1280 0.0000 0.0000 -0.0246 0.0541 0.0000 -0.0196 -0.0211 0.0000 0.0000 0.0943 -0.0077 -0.0011 0.0000 0.0000 0.0012 -0.0033 0.0000 0.0000 0.0084 0.0143 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.128749 AX2:C0.128224 Kappa=1.002281;=1.050532;=1.050532;=1.050532;=1.050532;=1.050532; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:16 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6c1h] 5.0878 0.0000 -0.0481 -0.0915 0.0000 -0.1359 0.0000 0.0000 -0.0249 0.0551 0.0000 -0.0108 -0.0280 0.0000 0.0000 0.0934 -0.0118 -0.0018 0.0000 0.0000 0.0016 -0.0035 0.0000 0.0000 0.0124 0.0133 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.132655 AX2:C0.126992 Kappa=1.002392;=1.056201;=1.056201;=1.056201;=1.056201;=1.056201; !!!Here ends Entry from Mon Jan 22 16:33:16 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminofuro[3.2-d]pyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminofuro[3.2-d]pyrimidin-4-one !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6n1.5n] 5.1288 0.0000 -0.0496 -0.0935 0.0000 -0.0675 0.0000 0.0000 -0.0236 0.0499 0.0000 -0.0066 -0.0296 0.0000 0.0000 0.0887 -0.0100 0.0055 0.0000 0.0000 0.0022 -0.0011 0.0000 0.0000 0.0193 0.0181 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.162255 AX2:C0.097564 Kappa=1.000323;=1.048602;=1.048602;=1.048602;=1.048602;=1.048602; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6n1h] 5.1151 0.0000 -0.0424 -0.0969 0.0000 -0.1362 0.0000 0.0000 -0.0127 0.0506 0.0000 -0.0084 -0.0275 0.0000 0.0000 0.1031 -0.0083 0.0048 0.0000 0.0000 0.0027 -0.0003 0.0000 0.0000 0.0150 0.0241 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.138778 AX2:C0.122346 Kappa=1.000579;=1.019960;=1.019960;=1.019960;=1.019960;=1.019960; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-pyrrolo[3.2-d]pyrimidin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-pyrrolo[3.2-d]pyrimidin-4-one !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6n1n] 5.1349 0.0000 -0.0634 -0.0824 0.0000 -0.0742 0.0000 0.0000 -0.0234 0.0486 0.0000 -0.0257 -0.0175 0.0000 0.0000 0.0906 -0.0164 0.0053 0.0000 0.0000 -0.0006 -0.0025 0.0000 0.0000 0.0168 0.0215 Symmetrie: mz KS: X:C(4) Y:C(9) AX2:C0.168107 AX1:C0.091366 Kappa=1.000115;=1.040723;=1.040723;=1.040723;=1.040723;=1.040723; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-3H-cyclopenta[d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-3H-cyclopenta[d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[#6n@6c] 5.0945 0.0000 -0.0583 -0.0881 0.0000 -0.1309 0.0000 0.0000 -0.0161 0.0507 0.0000 -0.0227 -0.0198 0.0000 0.0000 0.0907 -0.0055 -0.0011 0.0000 0.0000 0.0041 -0.0042 0.0000 0.0000 0.0050 0.0076 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.160556 AX1:C0.110272 Kappa=1.002860;=1.044201;=1.044201;=1.044201;=1.044201;=1.044201; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[2o#6n]1c 5.0686 0.0000 0.0041 0.0015 0.0000 0.0297 0.0000 0.0000 -0.0001 -0.0111 0.0000 0.0174 0.0086 0.0000 0.0000 0.1494 0.0164 0.0078 0.0000 0.0000 0.0058 -0.0034 0.0000 0.0000 -0.0134 -0.0077 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.085777 AX2:C0.079608 Kappa=1.006540;=1.036633;=1.036633;=1.036633;=1.036633;=1.036633; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-N#65c[#65c#5c]#6c[2o#6n]1h 4.9024 0.0000 -0.0013 0.0209 0.0000 0.0487 0.0000 0.0000 0.0063 -0.0006 0.0000 -0.0008 0.0062 0.0000 0.0000 0.1394 0.0012 0.0131 0.0000 0.0000 0.0025 -0.0040 0.0000 0.0000 -0.0049 -0.0005 Symmetrie: mz KS: X:C(7) Y:C(11) AX1:C0.094464 AX2:C0.076490 Kappa=1.010272;=1.068562;=1.068562;=1.068562;=1.068562;=1.068562; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 6-N#65n[#65c#5c]#6c[#6n1h] 5.0563 0.0000 -0.0345 -0.1499 0.0000 -0.0876 0.0000 0.0000 0.0519 0.1070 0.0000 0.0054 -0.0454 0.0000 0.0000 0.1066 -0.0070 0.0042 0.0000 0.0000 0.0099 0.0022 0.0000 0.0000 0.0083 0.0204 Symmetrie: mz KS: X:C(8) Y:N(3) AX1:C0.159294 AX2:N0.127648 Kappa=1.002896;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#666c#6c]#6c[#6c1c]1c 5.0789 0.0000 0.0080 0.0093 0.0000 0.0441 0.0000 0.0000 0.0063 -0.0065 0.0000 0.0092 0.0044 0.0000 0.0000 0.1494 -0.0009 0.0070 0.0000 0.0000 0.0011 -0.0007 0.0000 0.0000 0.0037 0.0117 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.075258 AX2:C0.061937 Kappa=1.006132;=1.058183;=1.058183;=1.058183;=1.058183;=1.058183; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#666c#6c]#6c[#6c1h]1c 5.0690 0.0000 0.0075 0.0103 0.0000 0.0379 0.0000 0.0000 0.0075 -0.0056 0.0000 0.0079 0.0046 0.0000 0.0000 0.1485 0.0050 0.0064 0.0000 0.0000 0.0007 -0.0014 0.0000 0.0000 0.0040 0.0120 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.089697 AX2:C0.067672 Kappa=1.007070;=1.067029;=1.067029;=1.067029;=1.067029;=1.067029; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenanthridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenanthridine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#66c]#6c[#6c1h] 5.1174 0.0000 0.0000 -0.0905 -0.0456 0.0536 0.0000 0.0573 -0.1288 0.0000 0.0955 0.0000 -0.0001 0.0564 0.0000 0.0000 -0.0297 0.0159 0.0000 0.0272 0.0183 0.0000 0.0000 0.0068 0.0052 0.0000 Symmetrie: mx KS: Z:C(18) Y:C(4) AX1:C0.145288 AX2:C0.114236 Kappa=1.001458;=1.038855;=1.038855;=1.038855;=1.038855;=1.038855; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.10-phenanthroline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.10-phenanthroline_cation !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#66c]#6c[#6c1h]1h 4.8307 0.0000 0.0000 0.0000 0.0351 0.0224 0.0000 0.0000 -0.0710 0.0000 -0.1808 0.0000 0.0000 -0.1236 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0139 0.0000 0.0000 0.0000 -0.0061 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(5) AX2:C0.130015 Kappa=1.014955;=0.865468;=0.865468;=0.865468;=0.865468;=0.865468; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#66c[#66c#6c] 5.1176 0.0000 0.0000 0.0000 -0.1056 0.1142 0.0000 0.0000 -0.0839 0.0000 -0.0686 0.0000 0.0000 -0.0894 0.0000 0.0000 0.0000 -0.0196 0.0000 0.0000 -0.0208 0.0000 0.0000 0.0000 -0.0044 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(13) AX2:C0.126420 Kappa=1.001499;=1.036573;=1.036573;=1.036573;=1.036573;=1.036573; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/10-methylacridinuim_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 10-methylacridinuim_cation !Degree of planarity (1 is planar): 0.999998. 6-N#66c[#66c#6c]#66c[#66c#6c]1c 5.0621 0.0000 0.0000 0.0000 0.0035 0.0127 0.0000 0.0000 -0.0111 0.0000 0.1501 0.0000 0.0000 0.1217 0.0000 0.0000 0.0000 0.0036 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 0.0081 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:C(11) AX1:C0.089049 AX2:C0.089037 Kappa=1.005694;=0.956080;=0.956080;=0.956080;=0.956080;=0.956080; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridone !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#66c[#66c#6c]1h 4.9477 0.0000 0.0000 0.0000 -0.0191 -0.0321 0.0000 0.0000 0.0261 0.0000 0.1390 0.0000 0.0000 0.0947 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0000 0.0025 0.0000 Symmetrie: mm2 KS: Z:H(20) Y:C(8) AX2:C0.088822 AX1:H0.034079 Kappa=1.010809;=1.044050;=1.044050;=1.044050;=1.044050;=1.044050; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c1c] 5.1089 0.0000 -0.0489 -0.0953 0.0000 -0.1346 0.0000 0.0000 -0.0195 0.0523 0.0000 -0.0064 -0.0305 0.0000 0.0000 0.0988 -0.0030 -0.0005 0.0000 0.0000 0.0019 -0.0034 0.0000 0.0000 0.0072 0.0149 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.149938 AX2:C0.101760 Kappa=1.002074;=1.038491;=1.038491;=1.038491;=1.038491;=1.038491; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c1h] 5.0994 0.0000 -0.0590 -0.0879 0.0000 -0.1421 0.0000 0.0000 -0.0367 0.0441 0.0000 -0.0231 -0.0207 0.0000 0.0000 0.0976 -0.0040 -0.0015 0.0000 0.0000 0.0012 -0.0034 0.0000 0.0000 0.0110 0.0154 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.151923 AX1:C0.102946 Kappa=1.002113;=1.045660;=1.045660;=1.045660;=1.045660;=1.045660; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylquinolin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c1h]1c 5.0669 0.0000 0.0095 0.0111 0.0000 0.0277 0.0000 0.0000 0.0089 -0.0063 0.0000 0.0090 0.0045 0.0000 0.0000 0.1551 0.0036 0.0058 0.0000 0.0000 0.0030 -0.0022 0.0000 0.0000 0.0065 0.0139 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.098447 AX2:C0.073911 Kappa=1.006880;=1.045295;=1.045295;=1.045295;=1.045295;=1.045295; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolinium !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c1h]1h 4.9372 0.0000 0.0084 0.0285 0.0000 -0.0497 0.0000 0.0000 0.0083 -0.0215 0.0000 -0.0002 0.0216 0.0000 0.0000 0.2005 0.0216 0.0081 0.0000 0.0000 0.0114 -0.0174 0.0000 0.0000 -0.0045 -0.0093 Symmetrie: mz KS: X:C(1) Y:C(5) AX2:C0.130322 AX1:C0.092110 Kappa=1.010378;=0.915448;=0.915448;=0.915448;=0.915448;=0.915448; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinolin-4-one !Degree of planarity (1 is planar): 0.981129. 6-N#66c[#66c#6c]#6c[#6c1h]@3c 5.0482 0.0000 0.0084 0.0084 0.0000 0.0306 0.0000 0.0000 0.0080 -0.0041 0.0000 0.0080 0.0021 0.0000 0.0000 0.1580 0.0045 0.0055 0.0000 0.0000 0.0009 0.0005 0.0000 0.0000 0.0025 0.0108 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.095630 AX2:C0.068445 Kappa=1.007605;=1.027011;=1.027011;=1.027011;=1.027011;=1.027011; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.999937. 6-N#66c[#66c#6c]#6c[#6c1h]@6c 5.0773 0.0000 0.0082 0.0086 0.0000 0.0321 0.0000 0.0000 0.0068 -0.0027 0.0000 0.0088 0.0069 0.0000 0.0000 0.1569 0.0078 0.0054 0.0000 0.0000 0.0023 -0.0024 0.0000 0.0000 0.0070 0.0137 Symmetrie: mz KS: X:C(4) Y:C(12) AX1:C0.094733 AX2:C0.069068 Kappa=1.007010;=1.039823;=1.039823;=1.039823;=1.039823;=1.039823; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoro-N.N-dimethylquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoro-N.N-dimethylquinolin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c1n] 5.1398 0.0000 -0.0486 -0.0872 0.0000 -0.1084 0.0000 0.0000 -0.0329 0.0466 0.0000 -0.0196 -0.0220 0.0000 0.0000 0.0930 -0.0033 0.0010 0.0000 0.0000 -0.0001 -0.0039 0.0000 0.0000 0.0119 0.0107 Symmetrie: mz KS: X:C(8) Y:C(3) AX2:C0.147196 AX1:C0.105612 Kappa=1.000540;=1.054572;=1.054572;=1.054572;=1.054572;=1.054572; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylquinoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6c@6c] 5.1165 0.0000 -0.0500 -0.0938 0.0000 -0.1346 0.0000 0.0000 -0.0167 0.0565 0.0000 -0.0082 -0.0285 0.0000 0.0000 0.0969 0.0017 -0.0008 0.0000 0.0000 0.0060 -0.0009 0.0000 0.0000 0.0048 0.0154 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.144732 AX2:C0.108072 Kappa=1.001627;=1.042986;=1.042986;=1.042986;=1.042986;=1.042986; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1.5n] 5.1342 0.0000 -0.0548 -0.0912 0.0000 -0.0945 0.0000 0.0000 -0.0272 0.0450 0.0000 -0.0105 -0.0242 0.0000 0.0000 0.0931 -0.0096 0.0023 0.0000 0.0000 -0.0007 -0.0026 0.0000 0.0000 0.0111 0.0102 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.145090 AX2:C0.109590 Kappa=1.001219;=1.036980;=1.036980;=1.036980;=1.036980;=1.036980; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinazoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1c] 5.1100 0.0000 -0.0458 -0.0975 0.0000 -0.1292 0.0000 0.0000 -0.0173 0.0506 0.0000 -0.0057 -0.0299 0.0000 0.0000 0.0948 -0.0080 -0.0001 0.0000 0.0000 0.0020 -0.0029 0.0000 0.0000 0.0081 0.0118 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.151240 AX2:C0.103618 Kappa=1.002125;=1.046205;=1.046205;=1.046205;=1.046205;=1.046205; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinazoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinazoline_cation !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1c]1h 4.9120 0.0000 0.0236 0.0175 0.0000 -0.0319 0.0000 0.0000 0.0153 -0.0194 0.0000 0.0202 0.0084 0.0000 0.0000 0.1834 0.0142 0.0093 0.0000 0.0000 0.0092 -0.0151 0.0000 0.0000 -0.0047 -0.0134 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.124930 AX2:C0.086281 Kappa=1.011678;=0.939896;=0.939896;=0.939896;=0.939896;=0.939896; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazoline !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1h] 5.1143 0.0000 -0.0431 -0.0942 0.0000 -0.1377 0.0000 0.0000 -0.0098 0.0538 0.0000 -0.0065 -0.0307 0.0000 0.0000 0.0982 -0.0053 0.0003 0.0000 0.0000 0.0034 -0.0010 0.0000 0.0000 0.0153 0.0226 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.155055 AX2:C0.103439 Kappa=1.001428;=1.046199;=1.046199;=1.046199;=1.046199;=1.046199; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one_1H/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one_1H !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1h]1h 4.9745 0.0000 0.0212 0.0162 0.0000 0.0208 0.0000 0.0000 0.0122 -0.0102 0.0000 0.0122 0.0016 0.0000 0.0000 0.1627 0.0068 0.0103 0.0000 0.0000 0.0047 -0.0060 0.0000 0.0000 0.0024 0.0063 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.104563 AX2:C0.078559 Kappa=1.009191;=1.028069;=1.028069;=1.028069;=1.028069;=1.028069; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[#6n1o] 5.0998 0.0000 -0.0570 -0.0886 0.0000 -0.1075 0.0000 0.0000 -0.0219 0.0497 0.0000 -0.0100 -0.0254 0.0000 0.0000 0.0881 -0.0111 0.0019 0.0000 0.0000 -0.0010 -0.0024 0.0000 0.0000 0.0079 0.0097 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.159708 AX2:C0.106234 Kappa=1.002448;=1.047889;=1.047889;=1.047889;=1.047889;=1.047889; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluoroquinolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluoroquinolin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[1.5n#6c] 5.1447 0.0000 -0.0500 -0.0818 0.0000 -0.1012 0.0000 0.0000 -0.0218 0.0498 0.0000 -0.0082 -0.0259 0.0000 0.0000 0.0951 0.0058 0.0004 0.0000 0.0000 0.0050 -0.0018 0.0000 0.0000 0.0043 0.0191 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.152663 AX2:C0.103233 Kappa=1.000244;=1.053018;=1.053018;=1.053018;=1.053018;=1.053018; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethylquinolin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethylquinolin-2-1H-one !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#66c#6c]#6c[2o#6c]1c 5.0868 0.0000 -0.0037 0.0156 0.0000 0.0254 0.0000 0.0000 0.0041 -0.0093 0.0000 0.0040 0.0186 0.0000 0.0000 0.1550 0.0117 0.0109 0.0000 0.0000 0.0003 -0.0027 0.0000 0.0000 0.0070 0.0035 Symmetrie: mz KS: X:C(1) Y:C(10) AX1:C0.077929 AX2:C0.061887 Kappa=1.005526;=1.016189;=1.016189;=1.016189;=1.016189;=1.016189; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-aminoquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-aminoquinolin-2-one !Degree of planarity (1 is planar): 0.999998. 6-N#66c[#66c#6c]#6c[2o#6c]1h 4.9453 0.0000 0.0080 -0.0266 0.0000 0.0287 0.0000 0.0000 -0.0036 0.0173 0.0000 0.0070 -0.0093 0.0000 0.0000 0.0953 0.1203 0.0142 0.0000 0.0000 -0.0004 0.0050 0.0000 0.0000 -0.0035 0.0036 Symmetrie: mz KS: X:C(6) Y:C(2) AX2:C0.089395 Kappa=1.009135;=1.023382;=1.023382;=1.023382;=1.023382;=1.023382; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinolin-2-one !Degree of planarity (1 is planar): 0.978736. 6-N#66c[#66c#6c]#6c[2o#6c]@3c 5.0795 0.0000 -0.0068 0.0152 0.0000 0.0318 0.0000 0.0000 0.0010 -0.0075 0.0000 0.0020 0.0127 0.0000 0.0000 0.1550 0.0062 0.0099 0.0000 0.0000 -0.0011 0.0014 0.0000 0.0000 0.0036 0.0011 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.069484 AX2:C0.052185 Kappa=1.005818;=1.013043;=1.013043;=1.013043;=1.013043;=1.013043; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminoquinazoline-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminoquinazoline-2.4-dione !Degree of planarity (1 is planar): 0.997261. 6-N#66c[#66c#6c]#6c[2o#6n]1h 4.9310 0.0000 0.0086 0.0135 0.0000 0.0438 0.0000 0.0000 0.0013 -0.0078 0.0000 0.0073 0.0045 0.0000 0.0000 0.1364 0.0275 0.0126 0.0000 0.0000 0.0023 -0.0032 0.0000 0.0000 -0.0028 -0.0010 Symmetrie: mz KS: X:C(12) Y:C(8) AX1:C0.088807 AX2:C0.081964 Kappa=1.009351;=1.082537;=1.082537;=1.082537;=1.082537;=1.082537; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinazolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinazolin-2-one !Degree of planarity (1 is planar): 0.960084. 6-N#66c[#66c#6c]#6c[2o#6n]@3c 5.0990 0.0000 0.0147 -0.0038 -0.0084 0.0328 0.0045 0.0024 0.0040 -0.0077 -0.0174 0.0074 0.0083 -0.0102 0.0210 0.1646 0.0071 0.0075 -0.0007 0.0018 -0.0009 -0.0008 0.0128 -0.0028 -0.0012 -0.0190 Symmetrie: 1 KS: X:C(2) Y:C(7) AX2:C0.079517 AX1:C0.044864 Kappa=1.005419;=0.987220;=0.987220;=0.987220;=0.987220;=0.987220; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphtyridine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#6n#66c]#6c[#6c1h] 5.0794 0.0000 -0.0485 -0.0909 0.0000 -0.1404 0.0000 0.0000 -0.0151 0.0556 0.0000 -0.0071 -0.0298 0.0000 0.0000 0.0925 -0.0009 -0.0014 0.0000 0.0000 0.0048 -0.0010 0.0000 0.0000 0.0067 0.0162 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.152250 AX2:C0.106841 Kappa=1.003543;=1.068140;=1.068140;=1.068140;=1.068140;=1.068140; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1.8-naphthyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1.8-naphthyridin-4-one !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#6n#66c]#6c[#6c1h]1c 5.0721 0.0000 0.0063 0.0096 0.0000 0.0212 0.0000 0.0000 0.0074 -0.0046 0.0000 0.0098 0.0060 0.0000 0.0000 0.1590 -0.0001 0.0064 0.0000 0.0000 0.0022 -0.0014 0.0000 0.0000 0.0082 0.0118 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.098633 AX2:C0.080058 Kappa=1.006483;=1.033629;=1.033629;=1.033629;=1.033629;=1.033629; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-4-one !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#6n#66c]#6c[#6c1h]1h 4.9452 0.0000 0.0106 0.0164 0.0000 0.0202 0.0000 0.0000 0.0020 -0.0103 0.0000 -0.0015 0.0066 0.0000 0.0000 0.1617 0.0071 0.0103 0.0000 0.0000 0.0037 -0.0061 0.0000 0.0000 0.0063 0.0048 Symmetrie: mz KS: X:C(6) Y:C(4) AX2:C0.101085 AX1:C0.088814 Kappa=1.009672;=1.030015;=1.030015;=1.030015;=1.030015;=1.030015; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#66c[#6n#66c]#6c[1.5n#6c] 5.1101 0.0000 -0.0537 -0.0866 0.0000 -0.1022 0.0000 0.0000 -0.0293 0.0444 0.0000 -0.0093 -0.0249 0.0000 0.0000 0.0915 0.0007 0.0019 0.0000 0.0000 -0.0002 -0.0028 0.0000 0.0000 0.0090 0.0116 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.148727 AX2:C0.110557 Kappa=1.002834;=1.051788;=1.051788;=1.051788;=1.051788;=1.051788; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dichloro-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dichloro-1.3-dimethylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1cl]#6b[#6n1cl]1c 5.0847 0.0000 0.0000 0.0000 -0.0430 -0.0276 0.0000 0.0000 0.0354 0.0000 0.1342 0.0000 0.0000 -0.0643 0.0000 0.0000 0.0000 0.0184 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0025 0.0000 Symmetrie: mm2 KS: Z:C(14) X:B(5) AX2:B0.018130 AX1:C-0.008618 Kappa=0.997378;=0.977792;=0.977792;=0.977792;=0.977792;=0.977792; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dichloroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dichloroborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1cl]#6b[#6n1cl]1h 4.9550 0.0000 0.0000 0.0000 0.0496 -0.0211 0.0000 0.0000 0.0397 0.0000 -0.1317 0.0000 0.0000 0.0688 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0051 0.0000 Symmetrie: mm2 KS: Z:DUM1 X:B(3) AX2:B0.030411 Kappa=1.001922;=0.972742;=0.972742;=0.972742;=0.972742;=0.972742; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-1.3-dimethylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1cl]#6b[#6n1h]1c 5.1414 0.0000 0.0344 0.0400 0.0000 -0.0263 0.0000 0.0000 0.0332 -0.0379 0.0000 0.0131 0.0251 0.0000 0.0000 0.1430 0.0097 0.0081 0.0000 0.0000 0.0042 -0.0066 0.0000 0.0000 -0.0004 -0.0105 Symmetrie: mz KS: X:B(3) Y:B(1) AX2:B0.023044 AX1:B0.021590 Kappa=0.994837;=0.963585;=0.963585;=0.963585;=0.963585;=0.963585; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloroborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1cl]#6b[#6n1h]1h 5.0119 0.0000 0.0278 0.0502 0.0000 -0.0352 0.0000 0.0000 0.0224 -0.0364 0.0000 0.0115 0.0209 0.0000 0.0000 0.1427 0.0083 0.0142 0.0000 0.0000 0.0062 -0.0091 0.0000 0.0000 -0.0077 -0.0135 Symmetrie: mz KS: X:B(5) Y:B(3) AX1:B0.032875 AX2:B0.023570 Kappa=0.999656;=0.964477;=0.964477;=0.964477;=0.964477;=0.964477; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-4-chloroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-4-chloroborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1cl]#6b[#6n1n]1h 4.9713 0.0000 0.0261 0.0466 0.0000 -0.0141 0.0000 0.0000 0.0235 -0.0349 0.0000 0.0135 0.0174 0.0000 0.0000 0.1297 0.0069 0.0149 0.0000 0.0000 0.0048 -0.0096 0.0000 0.0000 -0.0056 -0.0174 Symmetrie: mz KS: X:B(3) Y:B(5) AX1:B0.039490 AX2:B0.006474 Kappa=1.001865;=0.984394;=0.984394;=0.984394;=0.984394;=0.984394; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chlor-3-methyl-4-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chlor-3-methyl-4-phenylborazine !Degree of planarity (1 is planar): 0.998701. 6-N#6b[#6n1cl]#6b[#6n@6c]1c 5.1111 0.0000 0.0183 0.0417 0.0000 -0.0214 0.0000 0.0000 0.0205 -0.0400 0.0000 0.0113 0.0255 0.0000 0.0000 0.1334 -0.0032 0.0081 0.0000 0.0000 0.0015 -0.0077 0.0000 0.0000 -0.0030 -0.0153 Symmetrie: mz KS: X:B(3) Y:B(1) AX1:B0.025227 AX2:B0.008487 Kappa=0.996871;=0.985380;=0.985380;=0.985380;=0.985380;=0.985380; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-1.3-dimethylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1f]#6b[#6n1h]1c 5.1031 0.0000 0.0285 0.0357 0.0000 -0.0192 0.0000 0.0000 0.0313 -0.0393 0.0000 0.0142 0.0230 0.0000 0.0000 0.1268 0.0017 0.0057 0.0000 0.0000 0.0030 -0.0054 0.0000 0.0000 -0.0008 -0.0111 Symmetrie: mz KS: X:B(3) Y:B(1) AX1:B0.025580 AX2:B0.023761 Kappa=0.999876;=1.016955;=1.016955;=1.016955;=1.016955;=1.016955; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoroborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1f]#6b[#6n1h]1h 4.9648 0.0000 0.0197 0.0492 0.0000 -0.0274 0.0000 0.0000 0.0181 -0.0396 0.0000 0.0087 0.0227 0.0000 0.0000 0.1280 0.0070 0.0115 0.0000 0.0000 0.0045 -0.0086 0.0000 0.0000 -0.0099 -0.0152 Symmetrie: mz KS: X:B(5) Y:B(3) AX1:B0.028709 AX2:B0.025592 Kappa=1.005755;=0.996255;=0.996255;=0.996255;=0.996255;=0.996255; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-4-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-4-fluoroborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1f]#6b[#6n1n]1h 4.9473 0.0000 0.0257 0.0398 0.0000 -0.0079 0.0000 0.0000 0.0227 -0.0350 0.0000 0.0132 0.0180 0.0000 0.0000 0.1162 0.0059 0.0111 0.0000 0.0000 0.0052 -0.0086 0.0000 0.0000 -0.0061 -0.0217 Symmetrie: mz KS: X:B(3) Y:B(5) AX1:B0.034646 AX2:B0.009083 Kappa=1.007492;=1.030265;=1.030265;=1.030265;=1.030265;=1.030265; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluor-3-methyl-4-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluor-3-methyl-4-phenylborazine !Degree of planarity (1 is planar): 0.998233. 6-N#6b[#6n1f]#6b[#6n@6c]1c 5.0803 0.0000 0.0174 0.0349 0.0000 -0.0145 0.0000 0.0000 0.0209 -0.0411 0.0000 0.0101 0.0238 0.0000 0.0000 0.1158 0.0005 0.0050 0.0000 0.0000 0.0015 -0.0068 0.0000 0.0000 -0.0013 -0.0189 Symmetrie: mz KS: X:B(3) Y:B(1) AX1:B0.023375 AX2:B0.013365 Kappa=1.001550;=1.052153;=1.052153;=1.052153;=1.052153;=1.052153; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-tert-butylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-tert-butylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1h]#6b[#6n1h]1c 5.1155 0.0000 0.0000 0.0000 -0.0462 -0.0319 0.0000 0.0000 -0.0513 0.0000 0.1318 0.0000 0.0000 0.0628 0.0000 0.0000 0.0000 0.0085 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0016 0.0000 Symmetrie: mm2 KS: Z:C(10) Y:B(1) AX2:B0.014664 AX1:C-0.040193 Kappa=0.999966;=0.981320;=0.981320;=0.981320;=0.981320;=0.981320; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: borazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1h]#6b[#6n1h]1h 4.9850 0.0000 0.0000 0.0000 0.0569 -0.0220 0.0000 0.0000 0.0560 0.0000 -0.1356 0.0000 0.0000 0.0662 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0028 0.0000 Symmetrie: mm2 KS: Z:DUM2 X:B(1) AX2:B0.025399 Kappa=1.005917;=0.976875;=0.976875;=0.976875;=0.976875;=0.976875; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-bis(dimethylamino)-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-bis(dimethylamino)-1.3-dimethylborazine !Degree of planarity (1 is planar): 0.969037. 6-N#6b[#6n1n]#6b[#6n1h]1c 5.1150 0.0000 -0.0456 0.0057 -0.0030 -0.0102 0.0078 0.0059 -0.0513 -0.0034 0.0009 -0.0264 0.0017 0.0040 -0.0099 0.1226 -0.0062 0.0070 0.0009 -0.0017 -0.0078 -0.0015 -0.0006 -0.0020 0.0150 -0.0065 Symmetrie: 1 KS: X:C(12) Y:B(1) AX2:B0.027158 AX1:C-0.002237 Kappa=0.999425;=1.031079;=1.031079;=1.031079;=1.031079;=1.031079; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dimethylamino)borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dimethylamino)borazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n1n]#6b[#6n1h]1h 4.9770 0.0000 0.0352 0.0450 0.0000 -0.0211 0.0000 0.0000 0.0295 -0.0323 0.0000 0.0159 0.0192 0.0000 0.0000 0.1294 0.0166 0.0117 0.0000 0.0000 0.0071 -0.0090 0.0000 0.0000 -0.0039 -0.0195 Symmetrie: mz KS: X:B(3) Y:B(5) AX1:B0.031609 AX2:B0.004128 Kappa=1.005943;=0.985458;=0.985458;=0.985458;=0.985458;=0.985458; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-bis(dimethylamino)-1.3-dimethylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-bis(dimethylamino)-1.3-dimethylborazine !Degree of planarity (1 is planar): 0.887673. 6-N#6b[#6n1n]#6b[#6n1n]1c 5.1325 0.0000 -0.0444 -0.0033 -0.0068 0.0120 0.0158 0.0059 -0.0517 -0.0030 0.0014 -0.0277 -0.0053 0.0129 -0.0158 0.1211 -0.0002 0.0049 -0.0022 -0.0014 -0.0084 -0.0006 -0.0019 -0.0025 0.0149 -0.0044 Symmetrie: 1 KS: X:C(11) Y:B(5) AX2:B0.000592 AX1:C-0.005396 Kappa=0.998091;=1.019720;=1.019720;=1.019720;=1.019720;=1.019720; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n@6c]#6b[#6n1h]1c 5.1267 0.0000 0.0281 0.0422 0.0000 -0.0292 0.0000 0.0000 0.0302 -0.0429 0.0000 0.0143 0.0231 0.0000 0.0000 0.1336 0.0024 0.0051 0.0000 0.0000 0.0041 -0.0055 0.0000 0.0000 0.0000 -0.0110 Symmetrie: mz KS: X:B(3) Y:B(1) AX1:B0.025417 AX2:B0.012796 Kappa=0.999323;=1.000519;=1.000519;=1.000519;=1.000519;=1.000519; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylborazine !Degree of planarity (1 is planar): 1.000000. 6-N#6b[#6n@6c]#6b[#6n1h]1h 4.9823 0.0000 0.0299 0.0502 0.0000 -0.0352 0.0000 0.0000 0.0275 -0.0374 0.0000 0.0132 0.0222 0.0000 0.0000 0.1341 0.0154 0.0105 0.0000 0.0000 0.0063 -0.0099 0.0000 0.0000 -0.0044 -0.0186 Symmetrie: mz KS: X:B(3) Y:B(5) AX1:B0.027286 Kappa=1.006049;=0.976829;=0.976829;=0.976829;=0.976829;=0.976829; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#65c1h]#6c[#6c1h] 5.1032 0.0000 -0.0486 -0.0958 0.0000 -0.1277 0.0000 0.0000 -0.0179 0.0568 0.0000 -0.0068 -0.0320 0.0000 0.0000 0.0950 -0.0072 0.0005 0.0000 0.0000 0.0023 -0.0019 0.0000 0.0000 0.0124 0.0155 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.153063 AX2:C0.097501 Kappa=1.000838;=1.055635;=1.055635;=1.055635;=1.055635;=1.055635; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)furo[2.3-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)furo[2.3-c]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#65c1h]#6c[#6c@5c] 5.0954 0.0000 -0.0564 -0.1021 0.0000 -0.1424 0.0000 0.0000 -0.0243 0.0608 0.0000 -0.0118 -0.0303 0.0000 0.0000 0.0982 0.0039 -0.0005 0.0000 0.0000 0.0044 -0.0017 0.0000 0.0000 0.0059 0.0170 Symmetrie: mz KS: X:C(14) Y:C(7) AX1:C0.137383 AX2:C0.113920 Kappa=1.002397;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.990928. 6-N#6c[#65c1h]#6c[#6c@6c]1h 4.9197 0.0000 0.0144 0.0238 0.0000 0.0030 0.0000 0.0000 0.0188 -0.0128 0.0000 0.0087 0.0014 0.0000 0.0000 0.1688 0.0207 0.0054 0.0000 0.0000 0.0093 -0.0088 0.0000 0.0000 -0.0094 -0.0087 Symmetrie: mz KS: X:C(14) Y:C(1) AX1:C0.107702 AX2:C0.079078 Kappa=1.011300;=0.970078;=0.970078;=0.970078;=0.970078;=0.970078; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#65c1n]#6c[#6c1h] 5.1289 0.0000 -0.0492 -0.0887 0.0000 -0.1102 0.0000 0.0000 -0.0190 0.0536 0.0000 -0.0164 -0.0240 0.0000 0.0000 0.0949 -0.0034 0.0022 0.0000 0.0000 0.0046 -0.0012 0.0000 0.0000 0.0080 0.0194 Symmetrie: mz KS: X:C(4) Y:C(5) AX2:C0.141982 AX1:C0.112305 Kappa=1.000015;=1.037588;=1.037588;=1.037588;=1.037588;=1.037588; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#65c@5c]#6c[#6c1h] 5.1314 0.0000 -0.0516 -0.0919 0.0000 -0.1248 0.0000 0.0000 -0.0337 0.0487 0.0000 -0.0132 -0.0255 0.0000 0.0000 0.0978 -0.0006 -0.0001 0.0000 0.0000 0.0007 -0.0022 0.0000 0.0000 0.0091 0.0145 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.126180 AX2:C0.123320 Kappa=1.000226;=1.046330;=1.046330;=1.046330;=1.046330;=1.046330; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1c]#6c[#6c1h] 5.1085 0.0000 -0.0456 -0.0956 0.0000 -0.1401 0.0000 0.0000 -0.0253 0.0522 0.0000 -0.0071 -0.0302 0.0000 0.0000 0.0976 -0.0040 -0.0006 0.0000 0.0000 0.0014 -0.0022 0.0000 0.0000 0.0112 0.0133 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.148303 AX2:C0.107161 Kappa=1.001671;=1.047446;=1.047446;=1.047446;=1.047446;=1.047446; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylisoquinoline !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1h]#6c[#6c1c] 5.0748 0.0000 -0.0446 -0.0964 0.0000 -0.1431 0.0000 0.0000 -0.0165 0.0599 0.0000 -0.0084 -0.0287 0.0000 0.0000 0.0970 -0.0093 -0.0003 0.0000 0.0000 0.0018 -0.0021 0.0000 0.0000 0.0187 0.0143 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.156482 AX2:C0.100682 Kappa=1.004623;=1.039460;=1.039460;=1.039460;=1.039460;=1.039460; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1h]#6c[#6c1c]1c 5.1028 0.0000 0.0144 0.0114 0.0000 -0.0648 0.0000 0.0000 0.0180 -0.0136 0.0000 0.0209 0.0135 0.0000 0.0000 0.2189 0.0134 0.0063 0.0000 0.0000 0.0118 -0.0068 0.0000 0.0000 0.0003 0.0048 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.129213 AX2:C0.076594 Kappa=1.002568;=0.878106;=0.878106;=0.878106;=0.878106;=0.878106; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinoline !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1h]#6c[#6c1h] 5.0928 0.0000 -0.0486 -0.0931 0.0000 -0.1458 0.0000 0.0000 -0.0145 0.0598 0.0000 -0.0087 -0.0296 0.0000 0.0000 0.0957 -0.0030 -0.0012 0.0000 0.0000 0.0059 -0.0002 0.0000 0.0000 0.0098 0.0182 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.152989 AX2:C0.105587 Kappa=1.002272;=1.050061;=1.050061;=1.050061;=1.050061;=1.050061; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:17 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylisoquinoline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylisoquinoline_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1h]#6c[#6c1h]1c 5.1150 0.0000 0.0197 0.0158 0.0000 -0.0764 0.0000 0.0000 0.0158 -0.0121 0.0000 0.0219 0.0114 0.0000 0.0000 0.2287 -0.0003 0.0040 0.0000 0.0000 0.0106 -0.0057 0.0000 0.0000 0.0137 0.0200 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.134088 AX2:C0.089635 Kappa=1.001950;=0.876483;=0.876483;=0.876483;=0.876483;=0.876483; !!!Here ends Entry from Mon Jan 22 16:33:17 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#66c1h]#6c[#6c1o] 5.1201 0.0000 -0.0441 -0.0880 0.0000 -0.1242 0.0000 0.0000 -0.0051 0.0572 0.0000 -0.0057 -0.0286 0.0000 0.0000 0.0946 -0.0059 0.0012 0.0000 0.0000 0.0072 0.0012 0.0000 0.0000 0.0092 0.0177 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.149819 AX2:C0.117021 Kappa=1.001328;=1.034165;=1.034165;=1.034165;=1.034165;=1.034165; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1.5c]#6c[#6c1h] 5.0833 0.0000 -0.0524 -0.0938 0.0000 -0.1420 0.0000 0.0000 -0.0173 0.0596 0.0000 -0.0136 -0.0263 0.0000 0.0000 0.0933 -0.0003 -0.0017 0.0000 0.0000 0.0050 -0.0019 0.0000 0.0000 0.0053 0.0174 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.133835 AX2:C0.121020 Kappa=1.003618;=1.059486;=1.059486;=1.059486;=1.059486;=1.059486; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1c]#6c[#6c1c] 5.1143 0.0000 -0.0522 -0.0896 0.0000 -0.1331 0.0000 0.0000 -0.0302 0.0492 0.0000 -0.0137 -0.0242 0.0000 0.0000 0.0976 -0.0017 -0.0001 0.0000 0.0000 -0.0006 -0.0024 0.0000 0.0000 0.0114 0.0150 Symmetrie: mz KS: X:C(7) Y:C(13) AX1:C0.126981 AX2:C0.126951 Kappa=1.001380;=1.040145;=1.040145;=1.040145;=1.040145;=1.040145; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-dimethylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-dimethylpyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1c]#6c[#6c1c]1h 4.9232 0.0000 0.0000 0.0000 -0.0315 -0.0026 0.0000 0.0000 -0.0483 0.0000 0.1831 0.0000 0.0000 0.1086 0.0000 0.0000 0.0000 0.0250 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0000 -0.0028 0.0000 Symmetrie: mm2 KS: Z:H(9) Y:C(2) AX2:C0.107657 AX1:H0.026337 Kappa=1.010374;=0.918075;=0.918075;=0.918075;=0.918075;=0.918075; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1c]#6c[#6c1h] 5.1063 0.0000 -0.0557 -0.0900 0.0000 -0.1419 0.0000 0.0000 -0.0285 0.0515 0.0000 -0.0159 -0.0250 0.0000 0.0000 0.0971 -0.0053 -0.0008 0.0000 0.0000 -0.0005 -0.0037 0.0000 0.0000 0.0118 0.0153 Symmetrie: mz KS: X:C(5) Y:C(7) AX1:C0.128624 AX2:C0.127208 Kappa=1.001484;=1.044419;=1.044419;=1.044419;=1.044419;=1.044419; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyridinium_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1c]#6c[#6c1h]1h 4.9423 0.0000 0.0108 0.0271 0.0000 -0.0569 0.0000 0.0000 0.0144 -0.0166 0.0000 0.0100 0.0197 0.0000 0.0000 0.2019 0.0267 0.0094 0.0000 0.0000 0.0118 -0.0161 0.0000 0.0000 -0.0093 -0.0092 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.114206 AX2:C0.109993 Kappa=1.009793;=0.910841;=0.910841;=0.910841;=0.910841;=0.910841; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloro-6-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloro-6-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1cl]#6c[#6c1c] 5.0593 0.0000 -0.0593 -0.0831 0.0000 -0.1287 0.0000 0.0000 -0.0277 0.0527 0.0000 -0.0167 -0.0228 0.0000 0.0000 0.0895 -0.0050 0.0046 0.0000 0.0000 -0.0035 -0.0040 0.0000 0.0000 0.0080 0.0158 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.151896 AX2:C0.121060 Kappa=1.001145;=1.045176;=1.045176;=1.045176;=1.045176;=1.045176; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1cl]#6c[#6c1h] 5.0495 0.0000 -0.0590 -0.0844 0.0000 -0.1355 0.0000 0.0000 -0.0293 0.0530 0.0000 -0.0175 -0.0238 0.0000 0.0000 0.0885 -0.0073 0.0041 0.0000 0.0000 -0.0022 -0.0046 0.0000 0.0000 0.0084 0.0165 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.149233 AX2:C0.126727 Kappa=1.001143;=1.051078;=1.051078;=1.051078;=1.051078;=1.051078; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloropyridin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloropyridin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1cl]#6c[#6c1o] 5.0781 0.0000 -0.0567 -0.0796 0.0000 -0.1086 0.0000 0.0000 -0.0222 0.0509 0.0000 -0.0153 -0.0229 0.0000 0.0000 0.0888 -0.0111 0.0073 0.0000 0.0000 -0.0019 -0.0036 0.0000 0.0000 0.0098 0.0183 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.143366 AX2:C0.137056 Kappa=1.000470;=1.026489;=1.026489;=1.026489;=1.026489;=1.026489; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoro-6-methylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoro-6-methylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1f]#6c[#6c1c] 5.0770 0.0000 -0.0546 -0.0809 0.0000 -0.1261 0.0000 0.0000 -0.0253 0.0452 0.0000 -0.0174 -0.0222 0.0000 0.0000 0.0875 -0.0064 0.0012 0.0000 0.0000 -0.0030 -0.0046 0.0000 0.0000 0.0079 0.0116 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.163050 AX2:C0.125550 Kappa=1.004371;=1.049902;=1.049902;=1.049902;=1.049902;=1.049902; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1f]#6c[#6c1h] 5.0723 0.0000 -0.0532 -0.0812 0.0000 -0.1290 0.0000 0.0000 -0.0277 0.0458 0.0000 -0.0162 -0.0225 0.0000 0.0000 0.0853 -0.0104 0.0003 0.0000 0.0000 -0.0029 -0.0045 0.0000 0.0000 0.0107 0.0108 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.157220 AX2:C0.124965 Kappa=1.004030;=1.063264;=1.063264;=1.063264;=1.063264;=1.063264; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1h]#6c[#6c1h] 5.0986 0.0000 0.0000 0.0000 -0.1059 0.1284 0.0000 0.0000 -0.0925 0.0000 -0.0637 0.0000 0.0000 -0.0852 0.0000 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0000 -0.0054 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(7) AX2:C0.129929 Kappa=1.001485;=1.050151;=1.050151;=1.050151;=1.050151;=1.050151; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyridinum_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyridinum_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1h]#6c[#6c1h]1c 5.0674 0.0000 0.0069 0.0103 0.0000 -0.0602 0.0000 0.0000 0.0057 -0.0083 0.0000 0.0105 0.0144 0.0000 0.0000 0.1676 0.0013 -0.0011 0.0000 0.0000 0.0048 -0.0072 0.0000 0.0000 0.0102 0.0169 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.115955 AX2:C0.113274 Kappa=1.007380;=1.023307;=1.023307;=1.023307;=1.023307;=1.023307; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridinium !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1h]#6c[#6c1h]1h 4.9687 0.0000 0.0000 0.0000 0.0314 0.0214 0.0000 0.0000 -0.0709 0.0000 -0.2038 0.0000 0.0000 -0.1200 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 -0.0112 0.0000 0.0000 0.0000 -0.0066 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(1) AX2:C0.116770 Kappa=1.008397;=0.893284;=0.893284;=0.893284;=0.893284;=0.893284; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridin-4-one !Degree of planarity (1 is planar): 0.973662. 6-N#6c[#6c1h]#6c[#6c1h]@3c 5.0587 0.0000 0.0081 0.0141 -0.0104 0.0165 0.0051 0.0086 0.0040 -0.0074 -0.0127 0.0018 0.0029 -0.0066 0.0122 0.1698 -0.0063 0.0044 -0.0003 -0.0007 0.0010 -0.0017 0.0052 -0.0001 0.0091 0.0141 Symmetrie: 1 KS: X:C(9) Y:C(4) AX1:C0.090901 AX2:C0.090867 Kappa=1.007041;=0.995250;=0.995250;=0.995250;=0.995250;=0.995250; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-anthracen-10-yl-pyridin-4-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-anthracen-10-yl-pyridin-4-1H-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1h]#6c[#6c1h]@6c 5.0779 0.0000 0.0081 0.0139 0.0000 0.0201 0.0000 0.0000 0.0024 -0.0043 0.0000 0.0044 0.0074 0.0000 0.0000 0.1653 -0.0051 0.0034 0.0000 0.0000 0.0018 -0.0032 0.0000 0.0000 0.0104 0.0165 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.089776 AX2:C0.089767 Kappa=1.006761;=1.013675;=1.013675;=1.013675;=1.013675;=1.013675; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1n]#6c[#6c1h] 5.1248 0.0000 -0.0569 -0.0853 0.0000 -0.1178 0.0000 0.0000 -0.0400 0.0434 0.0000 -0.0161 -0.0226 0.0000 0.0000 0.0955 -0.0034 0.0012 0.0000 0.0000 -0.0019 -0.0037 0.0000 0.0000 0.0130 0.0142 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.130405 AX2:C0.130132 Kappa=1.000678;=1.038571;=1.038571;=1.038571;=1.038571;=1.038571; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridine-2.6-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridine-2.6-diamine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1n]#6c[#6c1n] 5.1387 0.0000 -0.0534 -0.0904 0.0000 -0.0897 0.0000 0.0000 -0.0284 0.0484 0.0000 -0.0131 -0.0221 0.0000 0.0000 0.0953 -0.0035 0.0046 0.0000 0.0000 -0.0009 -0.0019 0.0000 0.0000 0.0117 0.0144 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.128612 AX2:C0.128610 Kappa=1.000262;=1.012928;=1.012928;=1.012928;=1.012928;=1.012928; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyridin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyridin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c1o]#6c[#6c1h] 5.1296 0.0000 -0.0501 -0.0826 0.0000 -0.1198 0.0000 0.0000 -0.0347 0.0412 0.0000 -0.0151 -0.0230 0.0000 0.0000 0.0954 -0.0019 0.0016 0.0000 0.0000 -0.0019 -0.0041 0.0000 0.0000 0.0139 0.0160 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.143273 AX2:C0.125773 Kappa=1.000524;=1.034237;=1.034237;=1.034237;=1.034237;=1.034237; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-yl-pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-yl-pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c@5c]#6c[#6c1h] 5.1018 0.0000 -0.0542 -0.0922 0.0000 -0.1405 0.0000 0.0000 -0.0199 0.0576 0.0000 -0.0138 -0.0260 0.0000 0.0000 0.0964 -0.0005 -0.0009 0.0000 0.0000 0.0039 -0.0012 0.0000 0.0000 0.0072 0.0163 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.132086 AX2:C0.122754 Kappa=1.001912;=1.043423;=1.043423;=1.043423;=1.043423;=1.043423; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)pyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c@5n]#6c[#6c1h] 5.1197 0.0000 -0.0554 -0.0866 0.0000 -0.1289 0.0000 0.0000 -0.0378 0.0460 0.0000 -0.0163 -0.0231 0.0000 0.0000 0.0953 -0.0070 -0.0010 0.0000 0.0000 -0.0014 -0.0042 0.0000 0.0000 0.0158 0.0121 Symmetrie: mz KS: X:C(1) Y:C(10) AX1:C0.134012 AX2:C0.131599 Kappa=1.002075;=1.051709;=1.051709;=1.051709;=1.051709;=1.051709; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c@6c]#6c[#6c1h] 5.1113 0.0000 -0.0523 -0.0905 0.0000 -0.1420 0.0000 0.0000 -0.0212 0.0572 0.0000 -0.0135 -0.0262 0.0000 0.0000 0.0963 -0.0004 -0.0012 0.0000 0.0000 0.0034 0.0008 0.0000 0.0000 0.0061 0.0175 Symmetrie: mz KS: X:C(11) Y:C(1) AX1:C0.133966 AX2:C0.122308 Kappa=1.001615;=1.050057;=1.050057;=1.050057;=1.050057;=1.050057; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.6-diphenylpyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.6-diphenylpyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6c@6c]#6c[#6c@6c] 5.1185 0.0000 0.0000 0.0000 -0.1119 0.1291 0.0000 0.0000 -0.0872 0.0000 -0.0679 0.0000 0.0000 -0.0890 0.0000 0.0000 0.0000 -0.0122 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0000 -0.0031 0.0000 Symmetrie: mm2 KS: Z:DUM8 Y:C(11) AX2:C0.126455 Kappa=1.001811;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethynylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethynylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5c]#6c[#6c1h] 5.0858 0.0000 -0.0575 -0.0913 0.0000 -0.1387 0.0000 0.0000 -0.0165 0.0567 0.0000 -0.0140 -0.0252 0.0000 0.0000 0.0915 -0.0030 -0.0012 0.0000 0.0000 0.0044 -0.0014 0.0000 0.0000 0.0054 0.0150 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.133851 AX2:C0.123494 Kappa=1.003718;=1.060373;=1.060373;=1.060373;=1.060373;=1.060373; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuro[2.3-d]pyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuro[2.3-d]pyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#65c1h] 5.1281 0.0000 -0.0520 -0.0949 0.0000 -0.1048 0.0000 0.0000 -0.0150 0.0559 0.0000 -0.0074 -0.0276 0.0000 0.0000 0.0946 -0.0082 0.0031 0.0000 0.0000 0.0012 -0.0015 0.0000 0.0000 0.0117 0.0195 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.140145 AX2:C0.107587 Kappa=1.000119;=1.031548;=1.031548;=1.031548;=1.031548;=1.031548; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#66c1h] 5.1214 0.0000 -0.0476 -0.0965 0.0000 -0.1190 0.0000 0.0000 0.0020 0.0633 0.0000 -0.0036 -0.0295 0.0000 0.0000 0.0935 -0.0057 0.0015 0.0000 0.0000 0.0068 0.0026 0.0000 0.0000 0.0075 0.0149 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.158247 AX2:C0.093318 Kappa=1.001219;=1.036980;=1.036980;=1.036980;=1.036980;=1.036980; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6c1h] 5.1207 0.0000 -0.0531 -0.0950 0.0000 -0.1108 0.0000 0.0000 -0.0144 0.0571 0.0000 -0.0098 -0.0268 0.0000 0.0000 0.0946 -0.0121 0.0045 0.0000 0.0000 0.0011 0.0008 0.0000 0.0000 0.0144 0.0196 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.136081 AX2:C0.119797 Kappa=1.000259;=1.028050;=1.028050;=1.028050;=1.028050;=1.028050; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2-aminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2-aminium_cation !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6c1h]1h 4.8899 0.0000 0.0131 0.0146 0.0000 -0.0052 0.0000 0.0000 0.0165 -0.0051 0.0000 0.0086 0.0140 0.0000 0.0000 0.1621 0.0129 0.0100 0.0000 0.0000 0.0083 -0.0104 0.0000 0.0000 -0.0134 -0.0100 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.102643 AX2:C0.100232 Kappa=1.013352;=0.988019;=0.988019;=0.988019;=0.988019;=0.988019; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-4-hydroxypyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-4-hydroxypyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6c1o] 5.1341 0.0000 -0.0591 -0.0858 0.0000 -0.0900 0.0000 0.0000 -0.0157 0.0523 0.0000 -0.0121 -0.0244 0.0000 0.0000 0.0895 -0.0081 0.0088 0.0000 0.0000 0.0004 0.0027 0.0000 0.0000 0.0126 0.0188 Symmetrie: mz KS: X:C(2) Y:C(1) AX1:C0.147344 AX2:C0.121095 Kappa=0.998741;=1.024826;=1.024826;=1.024826;=1.024826;=1.024826; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenylpyrimidin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-phenylpyrimidin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6c@6c] 5.1353 0.0000 -0.0516 -0.0931 0.0000 -0.1054 0.0000 0.0000 -0.0227 0.0538 0.0000 -0.0111 -0.0246 0.0000 0.0000 0.0941 -0.0093 0.0022 0.0000 0.0000 -0.0007 0.0005 0.0000 0.0000 0.0115 0.0136 Symmetrie: mz KS: X:C(7) Y:C(11) AX1:C0.127653 AX2:C0.125622 Kappa=1.000680;=1.033522;=1.033522;=1.033522;=1.033522;=1.033522; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.5-triazine-2.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.5-triazine-2.4-diamine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6n1.5n] 5.1507 0.0000 -0.0591 -0.0913 0.0000 -0.0738 0.0000 0.0000 -0.0216 0.0500 0.0000 -0.0131 -0.0204 0.0000 0.0000 0.0907 -0.0118 0.0064 0.0000 0.0000 0.0010 0.0011 0.0000 0.0000 0.0103 0.0149 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.127720 AX2:C0.127677 Kappa=0.999102;=1.019894;=1.019894;=1.019894;=1.019894;=1.019894; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.5-triazine-2.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.5-triazine-2.4-diamine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[#6n1h] 5.1508 0.0000 -0.0504 -0.0975 0.0000 -0.0870 0.0000 0.0000 -0.0054 0.0559 0.0000 -0.0089 -0.0268 0.0000 0.0000 0.0921 -0.0132 0.0064 0.0000 0.0000 0.0028 0.0024 0.0000 0.0000 0.0148 0.0195 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.137537 AX2:C0.115861 Kappa=0.998611;=1.028140;=1.028140;=1.028140;=1.028140;=1.028140; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine-2.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine-2.4-diamine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[1.5n#65c] 5.1440 0.0000 -0.0571 -0.0919 0.0000 -0.0751 0.0000 0.0000 -0.0209 0.0508 0.0000 -0.0113 -0.0215 0.0000 0.0000 0.0917 0.0011 0.0053 0.0000 0.0000 0.0021 0.0001 0.0000 0.0000 0.0070 0.0138 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.131842 AX2:C0.118170 Kappa=0.999989;=1.018464;=1.018464;=1.018464;=1.018464;=1.018464; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2.4-diamine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1.5n]#6c[1.5n#6c] 5.1480 0.0000 -0.0585 -0.0907 0.0000 -0.0815 0.0000 0.0000 -0.0205 0.0501 0.0000 -0.0123 -0.0212 0.0000 0.0000 0.0930 -0.0031 0.0053 0.0000 0.0000 0.0017 0.0002 0.0000 0.0000 0.0078 0.0145 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.131244 AX2:C0.124240 Kappa=0.999762;=1.018841;=1.018841;=1.018841;=1.018841;=1.018841; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylquinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylquinazoline !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[#66c1h] 5.1101 0.0000 -0.0531 -0.0915 0.0000 -0.1362 0.0000 0.0000 -0.0086 0.0590 0.0000 -0.0078 -0.0278 0.0000 0.0000 0.0949 -0.0035 -0.0002 0.0000 0.0000 0.0050 0.0013 0.0000 0.0000 0.0077 0.0152 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.156347 AX2:C0.095051 Kappa=1.002125;=1.046205;=1.046205;=1.046205;=1.046205;=1.046205; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[#6c1h] 5.0957 0.0000 -0.0616 -0.0907 0.0000 -0.1378 0.0000 0.0000 -0.0213 0.0532 0.0000 -0.0153 -0.0239 0.0000 0.0000 0.0941 -0.0050 0.0006 0.0000 0.0000 0.0026 -0.0007 0.0000 0.0000 0.0082 0.0139 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.130737 AX2:C0.126172 Kappa=1.002430;=1.041590;=1.041590;=1.041590;=1.041590;=1.041590; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[#6c1o] 5.1385 0.0000 -0.0553 -0.0795 0.0000 -0.1069 0.0000 0.0000 -0.0309 0.0411 0.0000 -0.0155 -0.0202 0.0000 0.0000 0.0925 -0.0043 0.0031 0.0000 0.0000 -0.0035 -0.0030 0.0000 0.0000 0.0125 0.0150 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.141870 AX2:C0.121485 Kappa=1.000120;=1.040658;=1.040658;=1.040658;=1.040658;=1.040658; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethyl-1.3.5-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethyl-1.3.5-triazine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[#6n1c] 5.1151 0.0000 -0.0577 -0.0917 0.0000 -0.1276 0.0000 0.0000 -0.0232 0.0507 0.0000 -0.0151 -0.0238 0.0000 0.0000 0.0928 -0.0082 0.0020 0.0000 0.0000 0.0020 -0.0004 0.0000 0.0000 0.0088 0.0139 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.127367 AX2:C0.127339 Kappa=1.001153;=1.045053;=1.045053;=1.045053;=1.045053;=1.045053; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-dimethyl-1.3.5-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-dimethyl-1.3.5-triazine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[#6n1h] 5.1177 0.0000 -0.0558 -0.0893 0.0000 -0.1282 0.0000 0.0000 -0.0181 0.0502 0.0000 -0.0144 -0.0237 0.0000 0.0000 0.0943 -0.0110 0.0020 0.0000 0.0000 0.0005 0.0002 0.0000 0.0000 0.0145 0.0192 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.135567 AX2:C0.125349 Kappa=1.001153;=1.045053;=1.045053;=1.045053;=1.045053;=1.045053; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1c]#6c[1.5n#6c] 5.1355 0.0000 -0.0441 -0.0966 0.0000 -0.1028 0.0000 0.0000 -0.0115 0.0574 0.0000 -0.0086 -0.0255 0.0000 0.0000 0.0922 -0.0069 0.0030 0.0000 0.0000 0.0041 0.0009 0.0000 0.0000 0.0084 0.0157 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.128918 AX2:C0.116210 Kappa=0.999967;=1.038884;=1.038884;=1.038884;=1.038884;=1.038884; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1cl]#6c[#6c1h] 5.0529 0.0000 -0.0616 -0.0880 0.0000 -0.1311 0.0000 0.0000 -0.0309 0.0528 0.0000 -0.0178 -0.0229 0.0000 0.0000 0.0878 -0.0143 0.0047 0.0000 0.0000 -0.0037 -0.0039 0.0000 0.0000 0.0109 0.0132 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.140305 AX2:C0.130080 Kappa=1.001041;=1.053836;=1.053836;=1.053836;=1.053836;=1.053836; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1f]#6c[#6c1h] 5.0643 0.0000 -0.0596 -0.0858 0.0000 -0.1243 0.0000 0.0000 -0.0318 0.0467 0.0000 -0.0174 -0.0214 0.0000 0.0000 0.0841 -0.0171 0.0013 0.0000 0.0000 -0.0045 -0.0034 0.0000 0.0000 0.0108 0.0087 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.146669 AX2:C0.129483 Kappa=1.004452;=1.060699;=1.060699;=1.060699;=1.060699;=1.060699; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#65c1h] 5.1134 0.0000 -0.0572 -0.0861 0.0000 -0.1354 0.0000 0.0000 -0.0266 0.0487 0.0000 -0.0150 -0.0252 0.0000 0.0000 0.0983 -0.0054 -0.0001 0.0000 0.0000 0.0011 -0.0033 0.0000 0.0000 0.0158 0.0262 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.131183 AX2:C0.126157 Kappa=1.001123;=1.051582;=1.051582;=1.051582;=1.051582;=1.051582; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#65c1o] 5.1554 0.0000 -0.0494 -0.0795 0.0000 -0.0853 0.0000 0.0000 -0.0147 0.0471 0.0000 -0.0095 -0.0260 0.0000 0.0000 0.0933 0.0005 0.0051 0.0000 0.0000 0.0020 0.0012 0.0000 0.0000 0.0140 0.0255 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.155784 AX2:C0.102468 Kappa=0.999570;=1.060057;=1.060057;=1.060057;=1.060057;=1.060057; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrazol-4-yl)-7H-pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrazol-4-yl)-7H-pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#65c@5c] 5.1417 0.0000 -0.0467 -0.0938 0.0000 -0.1216 0.0000 0.0000 -0.0241 0.0498 0.0000 -0.0135 -0.0251 0.0000 0.0000 0.0984 -0.0040 0.0018 0.0000 0.0000 -0.0007 -0.0029 0.0000 0.0000 0.0152 0.0197 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.129394 AX2:C0.120234 Kappa=0.999917;=1.038704;=1.038704;=1.038704;=1.038704;=1.038704; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazoline !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#66c1h] 5.1055 0.0000 -0.0536 -0.0882 0.0000 -0.1397 0.0000 0.0000 -0.0176 0.0548 0.0000 -0.0090 -0.0285 0.0000 0.0000 0.0936 -0.0116 -0.0005 0.0000 0.0000 0.0012 -0.0003 0.0000 0.0000 0.0138 0.0140 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.152597 AX2:C0.104724 Kappa=1.001585;=1.058852;=1.058852;=1.058852;=1.058852;=1.058852; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#66c1o] 5.1408 0.0000 -0.0517 -0.0799 0.0000 -0.1070 0.0000 0.0000 -0.0245 0.0433 0.0000 -0.0108 -0.0242 0.0000 0.0000 0.0923 -0.0064 0.0026 0.0000 0.0000 -0.0014 -0.0014 0.0000 0.0000 0.0149 0.0134 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.156887 AX2:C0.106469 Kappa=1.000386;=1.047151;=1.047151;=1.047151;=1.047151;=1.047151; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylpyrimidin-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylpyrimidin-5-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c1c] 5.1091 0.0000 -0.0476 -0.0914 0.0000 -0.1393 0.0000 0.0000 -0.0147 0.0557 0.0000 -0.0146 -0.0261 0.0000 0.0000 0.0949 -0.0044 0.0003 0.0000 0.0000 0.0038 -0.0009 0.0000 0.0000 0.0105 0.0166 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.133552 AX2:C0.128984 Kappa=1.000527;=1.052133;=1.052133;=1.052133;=1.052133;=1.052133; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dichloropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dichloropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c1cl] 5.0545 0.0000 -0.0640 -0.0792 0.0000 -0.1304 0.0000 0.0000 -0.0349 0.0473 0.0000 -0.0187 -0.0226 0.0000 0.0000 0.0851 -0.0062 0.0050 0.0000 0.0000 -0.0035 -0.0055 0.0000 0.0000 0.0077 0.0168 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.146885 AX2:C0.132115 Kappa=0.999626;=1.053360;=1.053360;=1.053360;=1.053360;=1.053360; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-difluoropyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-difluoropyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c1f] 5.0774 0.0000 -0.0559 -0.0744 0.0000 -0.1258 0.0000 0.0000 -0.0300 0.0443 0.0000 -0.0180 -0.0213 0.0000 0.0000 0.0821 -0.0078 0.0019 0.0000 0.0000 -0.0035 -0.0049 0.0000 0.0000 0.0107 0.0124 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.159254 AX2:C0.127016 Kappa=1.001402;=1.065475;=1.065475;=1.065475;=1.065475;=1.065475; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c1h] 5.1064 0.0000 -0.0506 -0.0917 0.0000 -0.1445 0.0000 0.0000 -0.0227 0.0521 0.0000 -0.0155 -0.0255 0.0000 0.0000 0.0961 -0.0082 0.0004 0.0000 0.0000 0.0015 -0.0013 0.0000 0.0000 0.0157 0.0213 Symmetrie: mz KS: X:C(7) Y:C(1) AX1:C0.131450 AX2:C0.130344 Kappa=1.000895;=1.048501;=1.048501;=1.048501;=1.048501;=1.048501; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c1o] 5.0798 0.0000 -0.0620 -0.0776 0.0000 -0.1197 0.0000 0.0000 -0.0331 0.0455 0.0000 -0.0179 -0.0208 0.0000 0.0000 0.0847 -0.0095 0.0021 0.0000 0.0000 -0.0032 -0.0026 0.0000 0.0000 0.0110 0.0120 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.142886 AX2:C0.132174 Kappa=1.003401;=1.065086;=1.065086;=1.065086;=1.065086;=1.065086; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(furan-3-yl)-6-(1H-pyrrol-1-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(furan-3-yl)-6-(1H-pyrrol-1-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c@5c] 5.1416 0.0000 -0.0456 -0.0943 0.0000 -0.1239 0.0000 0.0000 -0.0154 0.0549 0.0000 -0.0106 -0.0272 0.0000 0.0000 0.0990 -0.0098 0.0011 0.0000 0.0000 0.0005 -0.0004 0.0000 0.0000 0.0210 0.0211 Symmetrie: mz KS: X:C(8) Y:C(10) AX1:C0.140710 AX2:C0.115389 Kappa=0.999742;=1.038349;=1.038349;=1.038349;=1.038349;=1.038349; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-1-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-1-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c@5n] 5.1142 0.0000 -0.0451 -0.0928 0.0000 -0.1227 0.0000 0.0000 -0.0141 0.0565 0.0000 -0.0106 -0.0254 0.0000 0.0000 0.0930 -0.0038 -0.0002 0.0000 0.0000 0.0045 0.0002 0.0000 0.0000 0.0060 0.0193 Symmetrie: mz KS: X:C(10) Y:C(1) AX1:C0.134004 AX2:C0.131506 Kappa=1.002590;=1.053685;=1.053685;=1.053685;=1.053685;=1.053685; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:18 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6c@6c] 5.1058 0.0000 -0.0468 -0.0902 0.0000 -0.1477 0.0000 0.0000 -0.0194 0.0566 0.0000 -0.0043 -0.0276 0.0000 0.0000 0.0923 0.0045 -0.0015 0.0000 0.0000 0.0059 0.0014 0.0000 0.0000 0.0045 0.0115 Symmetrie: mz KS: X:C(3) Y:C(11) AX1:C0.155160 AX2:C0.108462 Kappa=1.002818;=1.055741;=1.055741;=1.055741;=1.055741;=1.055741; !!!Here ends Entry from Mon Jan 22 16:33:18 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.5-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.5-triazine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[#6n1h] 5.1002 0.0000 -0.0576 -0.0895 0.0000 -0.1408 0.0000 0.0000 -0.0224 0.0492 0.0000 -0.0157 -0.0242 0.0000 0.0000 0.0922 -0.0137 0.0011 0.0000 0.0000 0.0003 -0.0010 0.0000 0.0000 0.0150 0.0171 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.132341 AX2:C0.132331 Kappa=1.001333;=1.050634;=1.050634;=1.050634;=1.050634;=1.050634; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[1.5n#65c] 5.1343 0.0000 -0.0393 -0.0926 0.0000 -0.0986 0.0000 0.0000 -0.0134 0.0552 0.0000 -0.0104 -0.0257 0.0000 0.0000 0.0894 -0.0049 0.0029 0.0000 0.0000 0.0045 0.0004 0.0000 0.0000 0.0085 0.0166 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.128004 AX1:C0.122319 Kappa=0.999574;=1.059765;=1.059765;=1.059765;=1.059765;=1.059765; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3H-cyclopenta[d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3H-cyclopenta[d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.988784. 6-N#6c[#6n1h]#6c[1.5n#65c]1h 4.9322 0.0000 0.0013 0.0232 0.0000 0.0210 0.0000 0.0000 0.0038 -0.0181 0.0000 0.0037 0.0057 0.0000 0.0000 0.1508 0.0060 0.0112 0.0000 0.0000 0.0047 -0.0088 0.0000 0.0000 -0.0017 -0.0166 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.096105 AX2:C0.075998 Kappa=1.011824;=1.026610;=1.026610;=1.026610;=1.026610;=1.026610; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-amin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-amin !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[1.5n#66c] 5.1381 0.0000 -0.0596 -0.0825 0.0000 -0.1028 0.0000 0.0000 -0.0325 0.0445 0.0000 -0.0129 -0.0232 0.0000 0.0000 0.0921 -0.0069 0.0027 0.0000 0.0000 -0.0019 -0.0013 0.0000 0.0000 0.0137 0.0119 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.142271 AX2:C0.114840 Kappa=1.000340;=1.047895;=1.047895;=1.047895;=1.047895;=1.047895; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1h]#6c[1.5n#6c] 5.1316 0.0000 -0.0649 -0.0808 0.0000 -0.1109 0.0000 0.0000 -0.0399 0.0419 0.0000 -0.0185 -0.0202 0.0000 0.0000 0.0919 -0.0096 0.0027 0.0000 0.0000 -0.0034 -0.0028 0.0000 0.0000 0.0141 0.0131 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.133638 AX1:C0.124977 Kappa=1.000083;=1.040994;=1.040994;=1.040994;=1.040994;=1.040994; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1o]#6c[#65c1o] 5.1532 0.0000 -0.0493 -0.0785 0.0000 -0.0739 0.0000 0.0000 -0.0244 0.0425 0.0000 -0.0134 -0.0213 0.0000 0.0000 0.0894 -0.0005 0.0053 0.0000 0.0000 -0.0008 -0.0030 0.0000 0.0000 0.0118 0.0203 Symmetrie: mz KS: X:C(11) Y:C(8) AX1:C0.132370 AX2:C0.125473 Kappa=0.999909;=1.045843;=1.045843;=1.045843;=1.045843;=1.045843; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1o]#6c[#66c1h] 5.1141 0.0000 -0.0488 -0.0902 0.0000 -0.1171 0.0000 0.0000 0.0007 0.0592 0.0000 -0.0048 -0.0278 0.0000 0.0000 0.0915 -0.0081 0.0014 0.0000 0.0000 0.0072 0.0018 0.0000 0.0000 0.0087 0.0149 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.154225 AX2:C0.103386 Kappa=1.002448;=1.047889;=1.047889;=1.047889;=1.047889;=1.047889; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1o]#6c[#6c1h] 5.0961 0.0000 -0.0583 -0.0888 0.0000 -0.1162 0.0000 0.0000 -0.0230 0.0517 0.0000 -0.0148 -0.0226 0.0000 0.0000 0.0885 -0.0128 0.0024 0.0000 0.0000 0.0006 -0.0010 0.0000 0.0000 0.0117 0.0116 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.132123 AX2:C0.130064 Kappa=1.002180;=1.046911;=1.046911;=1.046911;=1.046911;=1.046911; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-oxo-1.6-dihydropyrimidine-2-thiolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-oxo-1.6-dihydropyrimidine-2-thiolate_anion !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1s]#6c[#6c1h] 5.1301 0.0000 -0.0652 -0.0988 0.0000 -0.0847 0.0000 0.0000 -0.0323 0.0512 0.0000 -0.0178 -0.0258 0.0000 0.0000 0.0911 -0.0128 0.0084 0.0000 0.0000 -0.0027 -0.0027 0.0000 0.0000 0.0104 0.0142 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.124160 AX2:C0.119046 Kappa=0.996802;=1.024282;=1.024282;=1.024282;=1.024282;=1.024282; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminopyrimidine-2-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminopyrimidine-2-thiol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n1s]#6c[1.5n#6c] 5.1052 0.0000 -0.0533 -0.0873 0.0000 -0.0943 0.0000 0.0000 -0.0205 0.0577 0.0000 -0.0122 -0.0234 0.0000 0.0000 0.0917 -0.0064 0.0071 0.0000 0.0000 0.0024 -0.0005 0.0000 0.0000 0.0103 0.0213 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.136885 AX2:C0.135517 Kappa=0.999274;=1.028070;=1.028070;=1.028070;=1.028070;=1.028070; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)pyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n@5c]#6c[#6c1h] 5.0969 0.0000 -0.0600 -0.0924 0.0000 -0.1364 0.0000 0.0000 -0.0176 0.0549 0.0000 -0.0126 -0.0252 0.0000 0.0000 0.0940 -0.0043 0.0001 0.0000 0.0000 0.0037 -0.0004 0.0000 0.0000 0.0064 0.0133 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.133544 AX2:C0.122933 Kappa=1.002440;=1.038558;=1.038558;=1.038558;=1.038558;=1.038558; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-3H-cyclopenta[d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-3H-cyclopenta[d]pyrimidine !Degree of planarity (1 is planar): 0.993339. 6-N#6c[#6n@6c]#6c[#65c1h]1h 4.9297 0.0000 0.0149 0.0198 0.0000 0.0030 0.0000 0.0000 0.0064 -0.0193 0.0000 0.0033 0.0084 0.0000 0.0000 0.1644 0.0074 0.0097 0.0000 0.0000 0.0051 -0.0132 0.0000 0.0000 -0.0031 -0.0185 Symmetrie: mz KS: X:C(2) Y:C(9) AX2:C0.099909 AX1:C0.079894 Kappa=1.011902;=0.986281;=0.986281;=0.986281;=0.986281;=0.986281; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n@6c]#6c[#6c1h] 5.1060 0.0000 -0.0595 -0.0923 0.0000 -0.1395 0.0000 0.0000 -0.0202 0.0550 0.0000 -0.0133 -0.0249 0.0000 0.0000 0.0942 -0.0037 -0.0002 0.0000 0.0000 0.0042 -0.0009 0.0000 0.0000 0.0070 0.0137 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.135688 AX2:C0.122303 Kappa=1.002132;=1.038667;=1.038667;=1.038667;=1.038667;=1.038667; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.4-diphenylpyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.4-diphenylpyrimidine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[#6n@6c]#6c[#6c@6c] 5.1286 0.0000 -0.0569 -0.0895 0.0000 -0.1327 0.0000 0.0000 -0.0333 0.0504 0.0000 -0.0145 -0.0242 0.0000 0.0000 0.0959 -0.0049 0.0003 0.0000 0.0000 -0.0024 -0.0008 0.0000 0.0000 0.0111 0.0128 Symmetrie: mz KS: X:C(1) Y:C(9) AX1:C0.127162 AX2:C0.126986 Kappa=1.001304;=1.038832;=1.038832;=1.038832;=1.038832;=1.038832; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazo[4.5-c]pyridin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazo[4.5-c]pyridin-4-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#65c]#6c[#6c1h] 5.1556 0.0000 -0.0557 -0.0839 0.0000 -0.0994 0.0000 0.0000 -0.0314 0.0505 0.0000 -0.0153 -0.0246 0.0000 0.0000 0.0954 0.0007 0.0034 0.0000 0.0000 0.0005 -0.0008 0.0000 0.0000 0.0137 0.0253 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.131710 AX2:C0.115741 Kappa=0.998301;=1.047740;=1.047740;=1.047740;=1.047740;=1.047740; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-6-methylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-6-methylpyridinium !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#6c]#6c[#6c1c]1h 4.8954 0.0000 0.0220 0.0178 0.0000 -0.0007 0.0000 0.0000 0.0171 -0.0118 0.0000 0.0065 0.0138 0.0000 0.0000 0.1697 0.0206 0.0097 0.0000 0.0000 0.0061 -0.0124 0.0000 0.0000 -0.0020 -0.0110 Symmetrie: mz KS: X:C(5) Y:C(7) AX2:C0.106406 AX1:C0.092053 Kappa=1.012264;=0.964482;=0.964482;=0.964482;=0.964482;=0.964482; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-chloropyridin-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-chloropyridin-2-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#6c]#6c[#6c1cl] 5.0756 0.0000 -0.0549 -0.0861 0.0000 -0.1055 0.0000 0.0000 -0.0211 0.0555 0.0000 -0.0141 -0.0234 0.0000 0.0000 0.0881 -0.0078 0.0069 0.0000 0.0000 -0.0021 -0.0033 0.0000 0.0000 0.0083 0.0166 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.148442 AX2:C0.125267 Kappa=1.000451;=1.034111;=1.034111;=1.034111;=1.034111;=1.034111; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridine !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#6c]#6c[#6c1h] 5.1334 0.0000 -0.0582 -0.0851 0.0000 -0.1178 0.0000 0.0000 -0.0365 0.0450 0.0000 -0.0180 -0.0228 0.0000 0.0000 0.0994 -0.0036 0.0035 0.0000 0.0000 -0.0008 -0.0022 0.0000 0.0000 0.0168 0.0238 Symmetrie: mz KS: X:C(2) Y:C(12) AX2:C0.129601 AX1:C0.128430 Kappa=0.999609;=1.027305;=1.027305;=1.027305;=1.027305;=1.027305; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridinuim ion !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#6c]#6c[#6c1h]1h 4.9038 0.0000 0.0039 0.0276 0.0000 -0.0097 0.0000 0.0000 0.0010 -0.0176 0.0000 0.0087 0.0130 0.0000 0.0000 0.1744 0.0157 0.0087 0.0000 0.0000 0.0102 -0.0109 0.0000 0.0000 -0.0042 -0.0059 Symmetrie: mz KS: X:C(1) Y:C(5) AX1:C0.107580 AX2:C0.098904 Kappa=1.011833;=0.961658;=0.961658;=0.961658;=0.961658;=0.961658; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(6-aminopyridin-2-yl)pyridin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(6-aminopyridin-2-yl)pyridin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5n#6c]#6c[#6c@6n] 5.1318 0.0000 -0.0522 -0.0898 0.0000 -0.1013 0.0000 0.0000 -0.0239 0.0521 0.0000 -0.0131 -0.0233 0.0000 0.0000 0.0920 -0.0018 0.0032 0.0000 0.0000 0.0027 -0.0009 0.0000 0.0000 0.0061 0.0155 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.136064 AX2:C0.128926 Kappa=1.001008;=1.029200;=1.029200;=1.029200;=1.029200;=1.029200; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-2-thioxo-2.3-dihydropyrimidin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-2-thioxo-2.3-dihydropyrimidin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5s#6n]#6c[#6c1c]1h 4.8729 0.0000 0.0033 0.0129 0.0000 0.0299 0.0000 0.0000 0.0007 -0.0101 0.0000 0.0023 0.0067 0.0000 0.0000 0.1528 0.0207 0.0152 0.0000 0.0000 0.0020 -0.0092 0.0000 0.0000 0.0003 -0.0151 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.091079 AX2:C0.086312 Kappa=1.009299;=1.005799;=1.005799;=1.005799;=1.005799;=1.005799; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2(1H)-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2(1H)-thione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5s#6n]#6c[#6c1h] 5.0451 0.0000 -0.0472 -0.1062 0.0000 -0.1281 0.0000 0.0000 -0.0122 0.0652 0.0000 -0.0028 -0.0320 0.0000 0.0000 0.0856 0.0033 0.0042 0.0000 0.0000 0.0083 0.0024 0.0000 0.0000 0.0062 0.0106 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.157055 AX2:C0.093152 Kappa=1.001768;=1.052194;=1.052194;=1.052194;=1.052194;=1.052194; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2(1H)-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2(1H)-thione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5s#6n]#6c[#6c1h]1h 4.9005 0.0000 0.0027 0.0201 0.0000 -0.0082 0.0000 0.0000 0.0115 -0.0102 0.0000 0.0140 0.0095 0.0000 0.0000 0.1753 0.0208 0.0154 0.0000 0.0000 0.0104 -0.0090 0.0000 0.0000 -0.0105 -0.0112 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.116497 AX2:C0.064465 Kappa=1.008684;=0.952509;=0.952509;=0.952509;=0.952509;=0.952509; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminopyrimidine-2(1H)-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminopyrimidine-2(1H)-thione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5s#6n]#6c[1.5n#6c] 5.0927 0.0000 -0.0511 -0.0983 0.0000 -0.0868 0.0000 0.0000 -0.0278 0.0527 0.0000 -0.0076 -0.0251 0.0000 0.0000 0.0852 0.0079 0.0065 0.0000 0.0000 0.0047 0.0010 0.0000 0.0000 0.0080 0.0093 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.143262 AX2:C0.112150 Kappa=1.000171;=1.041033;=1.041033;=1.041033;=1.041033;=1.041033; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2.4(1H.3H)-dithione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2.4(1H.3H)-dithione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[1.5s#6n]#6c[1.5s#6c]1h 4.8480 0.0000 -0.0004 0.0130 0.0000 0.0168 0.0000 0.0000 -0.0013 -0.0058 0.0000 0.0064 0.0111 0.0000 0.0000 0.1496 0.0343 0.0157 0.0000 0.0000 0.0032 -0.0087 0.0000 0.0000 0.0002 -0.0158 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.094202 AX2:C0.074030 Kappa=1.009960;=1.001536;=1.001536;=1.001536;=1.001536;=1.001536; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-1H-pyrrolo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#65c]#6c[#6c1h]1c 5.0857 0.0000 -0.0001 0.0183 0.0000 0.0163 0.0000 0.0000 0.0067 -0.0089 0.0000 0.0072 0.0139 0.0000 0.0000 0.1584 0.0123 0.0087 0.0000 0.0000 0.0018 -0.0008 0.0000 0.0000 0.0048 0.0052 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.083763 AX2:C0.062998 Kappa=1.004655;=1.009289;=1.009289;=1.009289;=1.009289;=1.009289; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#65c]#6c[#6c1h]1h 4.9702 0.0000 -0.0024 0.0253 0.0000 0.0138 0.0000 0.0000 0.0108 -0.0090 0.0000 0.0062 0.0113 0.0000 0.0000 0.1551 0.0250 0.0127 0.0000 0.0000 0.0070 -0.0072 0.0000 0.0000 -0.0132 -0.0151 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.092622 AX2:C0.056862 Kappa=1.008440;=1.012351;=1.012351;=1.012351;=1.012351;=1.012351; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)-6-methylfuro[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 0.997454. 6-N#6c[2o#65c]#6c[#6c@5c]1c 5.0932 0.0000 -0.0045 0.0159 0.0000 0.0200 0.0000 0.0000 0.0015 -0.0036 0.0000 0.0077 0.0157 0.0000 0.0000 0.1563 0.0101 0.0106 0.0000 0.0000 0.0016 -0.0018 0.0000 0.0000 0.0071 0.0071 Symmetrie: mz KS: X:C(3) Y:C(15) AX1:C0.075436 AX2:C0.044209 Kappa=1.003892;=1.009452;=1.009452;=1.009452;=1.009452;=1.009452; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminofuro[2.3-d]pyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminofuro[2.3-d]pyrimidin-4-one !Degree of planarity (1 is planar): 0.995866. 6-N#6c[2o#65c]#6c[#6n1.5n]1h 4.9554 0.0000 -0.0063 0.0295 0.0000 0.0326 0.0000 0.0000 0.0055 -0.0162 0.0000 0.0095 0.0105 0.0000 0.0000 0.1505 0.0200 0.0150 0.0000 0.0000 0.0062 -0.0040 0.0000 0.0000 -0.0097 -0.0130 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.097695 AX2:C0.036918 Kappa=1.008963;=1.004825;=1.004825;=1.004825;=1.004825;=1.004825; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purin-6(7H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purin-6(7H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#65c]#6c[#6n1h]1h 4.9744 0.0000 0.0053 0.0224 0.0000 0.0097 0.0000 0.0000 0.0114 -0.0114 0.0000 0.0104 0.0111 0.0000 0.0000 0.1566 0.0223 0.0143 0.0000 0.0000 0.0063 -0.0064 0.0000 0.0000 -0.0123 -0.0146 Symmetrie: mz KS: X:C(9) Y:C(2) AX1:C0.092917 AX2:C0.053767 Kappa=1.008040;=1.000595;=1.000595;=1.000595;=1.000595;=1.000595; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-pyrrolo[3.2-d]pyrimidin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-pyrrolo[3.2-d]pyrimidin-4-one !Degree of planarity (1 is planar): 0.991422. 6-N#6c[2o#65c]#6c[#6n1n]1h 4.9639 0.0000 0.0228 0.0128 0.0000 0.0336 0.0000 0.0000 0.0121 -0.0105 0.0000 0.0039 0.0113 0.0000 0.0000 0.1496 0.0223 0.0143 0.0000 0.0000 0.0018 -0.0064 0.0000 0.0000 0.0017 -0.0161 Symmetrie: mz KS: X:C(2) Y:C(9) AX2:C0.087130 AX1:C0.051721 Kappa=1.008745;=1.013996;=1.013996;=1.013996;=1.013996;=1.013996; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-3H-pyrrolo[3.2-d]pyrimidin-4(5H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-3H-pyrrolo[3.2-d]pyrimidin-4(5H)-one !Degree of planarity (1 is planar): 0.995026. 6-N#6c[2o#65c]#6c[#6n@6c]1h 4.9671 0.0000 0.0037 0.0251 0.0000 0.0174 0.0000 0.0000 0.0110 -0.0119 0.0000 0.0083 0.0100 0.0000 0.0000 0.1559 0.0221 0.0134 0.0000 0.0000 0.0063 -0.0049 0.0000 0.0000 -0.0111 -0.0137 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.084555 AX2:C0.058097 Kappa=1.008754;=0.998165;=0.998165;=0.998165;=0.998165;=0.998165; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoquinolin-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoquinolin-1(2H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#66c]#6c[#6c1h]1c 5.0853 0.0000 -0.0032 0.0194 0.0000 0.0159 0.0000 0.0000 0.0068 -0.0107 0.0000 0.0068 0.0143 0.0000 0.0000 0.1606 0.0108 0.0085 0.0000 0.0000 0.0010 0.0006 0.0000 0.0000 0.0037 0.0050 Symmetrie: mz KS: X:C(3) Y:C(13) AX1:C0.089153 AX2:C0.067447 Kappa=1.005456;=1.005296;=1.005296;=1.005296;=1.005296;=1.005296; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminoisoquinolin-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminoisoquinolin-1-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#66c]#6c[#6c1h]1n 5.0755 0.0000 0.0000 0.0000 -0.0367 -0.0615 0.0000 0.0000 0.0085 0.0000 0.1629 0.0000 0.0000 0.0812 0.0000 0.0000 0.0000 0.0288 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0047 0.0000 Symmetrie: mm2 KS: Z:N(4) Y:C(2) AX1:N0.067859 AX2:C0.065184 Kappa=1.006543;=1.038454;=1.038454;=1.038454;=1.038454;=1.038454; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylquinazolin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylquinazolin-4(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#66c]#6c[#6n1c]1c 5.1076 0.0000 0.0000 0.0000 0.0000 0.0176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1552 0.0000 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: unbekannt 36734208 10 001 10000 1000010 100000000 KS: X:C(5) Y:C(2) AX1:C0.079711 AX2:C0.052414 Kappa=1.004454;=1.008296;=1.008296;=1.008296;=1.008296;=1.008296; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one_1H/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one_1H !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#66c]#6c[#6n1h] 5.1326 0.0000 -0.0499 -0.0832 0.0000 -0.1051 0.0000 0.0000 -0.0345 0.0363 0.0000 -0.0242 -0.0157 0.0000 0.0000 0.0857 -0.0096 0.0017 0.0000 0.0000 -0.0057 -0.0037 0.0000 0.0000 0.0124 0.0089 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.178584 AX1:C0.057877 Kappa=1.001652;=1.081605;=1.081605;=1.081605;=1.081605;=1.081605; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#66c]#6c[#6n1h]1h 4.9860 0.0000 0.0191 0.0160 0.0000 0.0101 0.0000 0.0000 0.0092 -0.0168 0.0000 0.0053 0.0154 0.0000 0.0000 0.1640 0.0136 0.0142 0.0000 0.0000 0.0033 -0.0081 0.0000 0.0000 0.0030 -0.0215 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.096217 AX1:C0.065522 Kappa=1.009085;=0.990249;=0.990249;=0.990249;=0.990249;=0.990249; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-oxo-1.6-dihydropyridine-2-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-oxo-1.6-dihydropyridine-2-carbonitrile !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1.5c]1h 4.9361 0.0000 -0.0124 0.0291 0.0000 0.0144 0.0000 0.0000 0.0003 -0.0135 0.0000 0.0055 0.0127 0.0000 0.0000 0.1554 0.0204 0.0133 0.0000 0.0000 0.0055 -0.0068 0.0000 0.0000 -0.0150 -0.0146 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.094420 AX2:C0.057891 Kappa=1.010644;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylpyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylpyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1c]1h 4.9495 0.0000 -0.0021 0.0301 0.0000 0.0115 0.0000 0.0000 0.0143 -0.0176 0.0000 0.0091 0.0123 0.0000 0.0000 0.1595 0.0271 0.0137 0.0000 0.0000 0.0072 -0.0060 0.0000 0.0000 -0.0142 -0.0169 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.099400 AX2:C0.056935 Kappa=1.009775;=0.985067;=0.985067;=0.985067;=0.985067;=0.985067; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1.8-naphthyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1,8-naphthyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1h]1c 5.0860 0.0000 -0.0009 0.0197 0.0000 -0.0003 0.0000 0.0000 0.0101 -0.0138 0.0000 0.0109 0.0136 0.0000 0.0000 0.1697 0.0082 0.0090 0.0000 0.0000 0.0044 -0.0016 0.0000 0.0000 0.0064 -0.0043 Symmetrie: mz KS: X:C(8) Y:C(7) AX1:C0.103631 AX2:C0.048817 Kappa=1.005044;=0.976250;=0.976250;=0.976250;=0.976250;=0.976250; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1h]1h 4.9527 0.0000 0.0251 0.0154 0.0000 0.0045 0.0000 0.0000 0.0087 -0.0171 0.0000 0.0049 0.0141 0.0000 0.0000 0.1619 0.0235 0.0134 0.0000 0.0000 0.0048 -0.0097 0.0000 0.0000 0.0027 -0.0201 Symmetrie: mz KS: X:C(9) Y:C(10) AX2:C0.104392 AX1:C0.057395 Kappa=1.009787;=0.987294;=0.987294;=0.987294;=0.987294;=0.987294; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylpyridine-2-one !Degree of planarity (1 is planar): 0.989285. 6-N#6c[2o#6c]#6c[#6c1h]@3c 5.0860 0.0000 0.0193 0.0117 0.0000 0.0045 0.0000 0.0000 0.0055 -0.0125 0.0000 0.0041 0.0141 0.0000 0.0000 0.1794 0.0123 0.0090 0.0000 0.0000 -0.0030 -0.0015 0.0000 0.0000 0.0014 0.0048 Symmetrie: mz KS: X:C(7) Y:C(2) AX2:C0.100395 AX1:C0.041906 Kappa=1.005017;=0.945707;=0.945707;=0.945707;=0.945707;=0.945707; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(5-phenyl-1H-pyrrol-2-yl)pyridin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1h]@5c 5.0900 0.0000 -0.0007 -0.0222 0.0000 -0.0117 0.0000 0.0000 0.0088 0.0095 0.0000 0.0062 -0.0125 0.0000 0.0000 0.1764 -0.0133 0.0056 0.0000 0.0000 0.0011 0.0002 0.0000 0.0000 -0.0146 0.0021 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.090479 AX2:C0.047432 Kappa=1.004802;=0.961819;=0.961819;=0.961819;=0.961819;=0.961819; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyridin-2-1H-one !Degree of planarity (1 is planar): 0.998371. 6-N#6c[2o#6c]#6c[#6c1h]@6c 5.1020 0.0000 -0.0065 0.0161 0.0000 0.0055 0.0000 0.0000 0.0070 -0.0090 0.0000 0.0096 0.0169 0.0000 0.0000 0.1702 0.0176 0.0082 0.0000 0.0000 0.0050 -0.0029 0.0000 0.0000 -0.0117 -0.0092 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.095296 AX2:C0.035425 Kappa=1.004817;=0.972591;=0.972591;=0.972591;=0.972591;=0.972591; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-hydroxypyridin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-hydroxypyridin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6c1o]1h 4.9424 0.0000 -0.0060 0.0333 0.0000 0.0256 0.0000 0.0000 0.0083 -0.0204 0.0000 0.0077 0.0107 0.0000 0.0000 0.1492 0.0207 0.0146 0.0000 0.0000 0.0058 -0.0058 0.0000 0.0000 -0.0114 -0.0142 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.105907 AX2:C0.042099 Kappa=1.010112;=1.010313;=1.010313;=1.010313;=1.010313;=1.010313; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyrimidin-4(3H)-one !Degree of planarity (1 is planar): 0.997323. 6-N#6c[2o#6c]#6c[#6n1.5n]1h 4.9264 0.0000 -0.0034 0.0298 0.0000 0.0279 0.0000 0.0000 0.0048 -0.0219 0.0000 0.0104 0.0103 0.0000 0.0000 0.1488 0.0084 0.0152 0.0000 0.0000 0.0036 -0.0065 0.0000 0.0000 -0.0055 -0.0183 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.103968 AX2:C0.045516 Kappa=1.011060;=1.008531;=1.008531;=1.008531;=1.008531;=1.008531; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-5-nitrosopyrimidin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-5-nitrosopyrimidin-4-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6n1h] 5.0923 0.0000 -0.0628 -0.0805 0.0000 -0.0954 0.0000 0.0000 -0.0286 0.0459 0.0000 -0.0174 -0.0212 0.0000 0.0000 0.0823 -0.0119 0.0049 0.0000 0.0000 -0.0031 -0.0015 0.0000 0.0000 0.0119 0.0126 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.139187 AX2:C0.129744 Kappa=1.002292;=1.070584;=1.070584;=1.070584;=1.070584;=1.070584; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrimidin-4(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrimidin-4(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6n1h]1h 4.9768 0.0000 0.0056 0.0275 0.0000 -0.0011 0.0000 0.0000 0.0143 -0.0165 0.0000 0.0128 0.0126 0.0000 0.0000 0.1673 0.0174 0.0143 0.0000 0.0000 0.0072 -0.0074 0.0000 0.0000 -0.0151 -0.0132 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.108090 AX2:C0.058079 Kappa=1.008907;=0.976875;=0.976875;=0.976875;=0.976875;=0.976875; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-oxo-1.6-dihydropyrimidine-2-thiolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-oxo-1.6-dihydropyrimidine-2-thiolate_anion !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[#6n1s]1h 4.9008 0.0000 0.0055 0.0248 0.0000 0.0228 0.0000 0.0000 0.0115 -0.0184 0.0000 0.0060 0.0132 0.0000 0.0000 0.1551 0.0245 0.0189 0.0000 0.0000 0.0034 -0.0068 0.0000 0.0000 -0.0039 -0.0179 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.077529 AX2:C0.068415 Kappa=1.008384;=0.982718;=0.982718;=0.982718;=0.982718;=0.982718; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-thioxo-2.3-dihydropyrimidin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-thioxo-2.3-dihydropyrimidin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[1.5s#6n]1h 4.9037 0.0000 -0.0087 0.0232 0.0000 0.0223 0.0000 0.0000 0.0018 -0.0093 0.0000 0.0074 0.0126 0.0000 0.0000 0.1464 0.0336 0.0158 0.0000 0.0000 0.0042 -0.0031 0.0000 0.0000 -0.0082 -0.0149 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.098194 AX2:C0.052019 Kappa=1.008492;=1.004307;=1.004307;=1.004307;=1.004307;=1.004307; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/piperazine-1.4-en-2.5-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: piperazine-1.4-en-2.5-dione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6c]#6c[2c#6c]1h 4.9733 0.0000 -0.0060 0.0234 0.0000 0.0347 0.0000 0.0000 0.0046 -0.0151 0.0000 -0.0031 0.0176 0.0000 0.0000 0.1513 0.0265 0.0142 0.0000 0.0000 0.0007 -0.0069 0.0000 0.0000 0.0018 -0.0195 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.093096 AX1:C0.066115 Kappa=1.007654;=1.016572;=1.016572;=1.016572;=1.016572;=1.016572; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrolo[2.3-d]pyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrolo[2.3-d]pyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#65c1h] 5.1348 0.0000 -0.0569 -0.0892 0.0000 -0.1033 0.0000 0.0000 -0.0513 0.0310 0.0000 -0.0253 -0.0175 0.0000 0.0000 0.0869 -0.0008 0.0047 0.0000 0.0000 -0.0051 -0.0040 0.0000 0.0000 0.0077 0.0153 Symmetrie: mz KS: X:C(10) Y:C(12) AX1:C0.081121 Kappa=1.000211;=1.073749;=1.073749;=1.073749;=1.073749;=1.073749; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#65c1h]1c 5.0802 0.0000 0.0020 0.0071 0.0000 0.0280 0.0000 0.0000 0.0114 -0.0003 0.0000 0.0094 0.0105 0.0000 0.0000 0.1507 0.0077 0.0090 0.0000 0.0000 0.0032 -0.0006 0.0000 0.0000 0.0027 0.0060 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.094630 AX2:C0.059253 Kappa=1.005498;=1.044232;=1.044232;=1.044232;=1.044232;=1.044232; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinazolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinazolin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#66c1h] 5.1018 0.0000 -0.0584 -0.0841 0.0000 -0.1208 0.0000 0.0000 -0.0562 0.0276 0.0000 -0.0287 -0.0148 0.0000 0.0000 0.0875 -0.0041 0.0007 0.0000 0.0000 -0.0085 -0.0059 0.0000 0.0000 0.0092 0.0097 Symmetrie: mz KS: X:C(2) Y:C(13) AX2:C0.176219 AX1:C0.065971 Kappa=1.002717;=1.074688;=1.074688;=1.074688;=1.074688;=1.074688; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#6c1h] 5.0956 0.0000 -0.0490 -0.0976 0.0000 -0.1161 0.0000 0.0000 -0.0054 0.0615 0.0000 -0.0014 -0.0308 0.0000 0.0000 0.0836 0.0037 0.0024 0.0000 0.0000 0.0076 0.0036 0.0000 0.0000 0.0033 0.0114 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.160261 AX2:C0.079326 Kappa=1.002177;=1.062917;=1.062917;=1.062917;=1.062917;=1.062917; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylpyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylpyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#6c1h]1c 5.1024 0.0000 0.0169 0.0048 0.0000 -0.0043 0.0000 0.0000 0.0039 -0.0177 0.0000 0.0033 0.0207 0.0000 0.0000 0.1718 0.0083 0.0095 0.0000 0.0000 -0.0027 -0.0078 0.0000 0.0000 0.0025 -0.0142 Symmetrie: mz KS: X:C(4) Y:C(2) AX2:C0.115822 AX1:C0.034228 Kappa=1.004202;=0.962981;=0.962981;=0.962981;=0.962981;=0.962981; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[#6c1h]1h 4.9429 0.0000 -0.0027 0.0259 0.0000 0.0042 0.0000 0.0000 0.0138 -0.0120 0.0000 0.0115 0.0113 0.0000 0.0000 0.1574 0.0154 0.0135 0.0000 0.0000 0.0081 -0.0068 0.0000 0.0000 -0.0141 -0.0173 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.114866 AX2:C0.045426 Kappa=1.010370;=1.000500;=1.000500;=1.000500;=1.000500;=1.000500; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminopyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminopyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[1.5n#6c] 5.1452 0.0000 -0.0507 -0.0903 0.0000 -0.0739 0.0000 0.0000 -0.0346 0.0415 0.0000 -0.0179 -0.0169 0.0000 0.0000 0.0836 -0.0052 0.0054 0.0000 0.0000 -0.0042 -0.0025 0.0000 0.0000 0.0047 0.0098 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.148667 AX1:C0.097488 Kappa=1.000011;=1.053362;=1.053362;=1.053362;=1.053362;=1.053362; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-amino-1-methylpyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-amino-1-methylpyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[1.5n#6c]1c 5.0801 0.0000 -0.0106 0.0214 0.0000 0.0281 0.0000 0.0000 0.0003 -0.0070 0.0000 0.0110 0.0153 0.0000 0.0000 0.1459 0.0076 0.0139 0.0000 0.0000 0.0017 -0.0001 0.0000 0.0000 0.0067 0.0061 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.108152 AX2:C0.008706 Kappa=1.005077;=1.027760;=1.027760;=1.027760;=1.027760;=1.027760; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-aminopyrimidine-2.4(1H.3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-aminopyrimidine-2.4(1H.3H)-dione !Degree of planarity (1 is planar): 0.972229. 6-N#6c[2o#6n]#6c[1.5n#6c]1h 4.9199 0.0000 -0.0023 0.0156 0.0000 0.0481 0.0000 0.0000 0.0027 -0.0085 0.0000 0.0004 0.0038 0.0000 0.0000 0.1363 0.0085 0.0143 0.0000 0.0000 0.0005 -0.0034 0.0000 0.0000 -0.0042 -0.0136 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.087264 AX2:C0.071010 Kappa=1.009548;=1.056253;=1.056253;=1.056253;=1.056253;=1.056253; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-thioxo-3.4-dihydropyrimidin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-thioxo-3.4-dihydropyrimidin-2(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[1.5s#6c]1h 4.8969 0.0000 0.0050 0.0119 0.0000 0.0270 0.0000 0.0000 0.0009 -0.0087 0.0000 0.0076 0.0114 0.0000 0.0000 0.1437 0.0392 0.0156 0.0000 0.0000 0.0048 -0.0034 0.0000 0.0000 -0.0056 -0.0152 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.080435 AX2:C0.077163 Kappa=1.008620;=1.013111;=1.013111;=1.013111;=1.013111;=1.013111; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#65c]1c 5.1100 0.0000 -0.0107 0.0067 0.0000 0.0340 0.0000 0.0000 -0.0014 -0.0078 0.0000 0.0121 0.0181 0.0000 0.0000 0.1426 0.0269 0.0130 0.0000 0.0000 0.0036 0.0002 0.0000 0.0000 -0.0119 -0.0137 Symmetrie: mz KS: X:C(11) Y:C(2) AX1:C0.070929 AX2:C0.038810 Kappa=1.003422;=1.027104;=1.027104;=1.027104;=1.027104;=1.027104; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#65c]1h 4.9116 0.0000 0.0133 0.0123 0.0000 0.0434 0.0000 0.0000 0.0125 -0.0043 0.0000 0.0050 0.0090 0.0000 0.0000 0.1276 0.0292 0.0108 0.0000 0.0000 -0.0012 0.0019 0.0000 0.0000 -0.0052 -0.0094 Symmetrie: mz KS: X:C(5) Y:C(2) AX2:C0.071054 AX1:C0.058929 Kappa=1.009001;=1.069668;=1.069668;=1.069668;=1.069668;=1.069668; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminoquinazoline-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminoquinazoline-2.4-dione !Degree of planarity (1 is planar): 0.999628. 6-N#6c[2o#6n]#6c[2o#66c]1n 5.0872 0.0000 -0.0338 -0.0143 0.0000 0.0374 0.0000 0.0000 -0.0440 0.0082 0.0000 -0.0402 -0.0013 0.0000 0.0000 0.1696 0.0038 0.0115 0.0000 0.0000 -0.0027 0.0006 0.0000 0.0000 0.0314 -0.0111 Symmetrie: mz KS: X:N(11) Y:C(12) AX2:C0.076781 AX1:N0.069482 Kappa=1.006178;=1.004391;=1.004391;=1.004391;=1.004391;=1.004391; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylpyrimidine-2.4(1H.3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylpyrimidine-2.4(1H.3H)-dione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#6c]1c 5.0897 0.0000 -0.0070 0.0101 0.0000 0.0300 0.0000 0.0000 -0.0038 -0.0052 0.0000 0.0118 0.0181 0.0000 0.0000 0.1435 0.0189 0.0142 0.0000 0.0000 -0.0008 0.0028 0.0000 0.0000 -0.0011 -0.0016 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.077171 AX2:C0.048920 Kappa=1.004458;=1.026391;=1.026391;=1.026391;=1.026391;=1.026391; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrimidine-2.4-dione (uracil) !Degree of planarity (1 is planar): 0.999998. 6-N#6c[2o#6n]#6c[2o#6c]1h 4.8576 0.0000 0.0474 0.1302 0.0000 0.0662 0.0000 0.0000 0.0013 -0.0443 0.0000 0.0186 0.0382 0.0000 0.0000 0.2186 0.0537 0.0238 0.0000 0.0000 -0.0017 -0.0175 0.0000 0.0000 -0.0205 0.0267 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.084534 AX2:C0.056046 Kappa=1.017074;=0.989222;=0.989222;=0.989222;=0.989222;=0.989222; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1.3.5-triazinane-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#6n]1c 5.0947 0.0000 -0.0002 -0.0004 0.0000 0.0430 0.0000 0.0000 0.0008 0.0014 0.0000 0.0113 0.0173 0.0000 0.0000 0.1507 0.0088 0.0147 0.0000 0.0000 0.0006 0.0002 0.0000 0.0000 0.0001 -0.0078 Symmetrie: mz KS: X:C(4) Y:C(10) AX1:C0.075722 AX2:C0.071519 Kappa=1.004165;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3.5-triazine-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3.5-triazine-2.4.6-trione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#6n]1h 4.9088 0.0000 0.0000 0.0000 -0.0169 -0.0269 0.0000 0.0000 0.0380 0.0000 0.1344 0.0000 0.0000 0.0840 0.0000 0.0000 0.0000 0.0212 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0130 0.0000 Symmetrie: mm2 KS: Z:H(10) Y:C(4) AX2:C0.077527 AX1:H0.031403 Kappa=1.009520;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1.3.5-triazinane-2.4.6-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1.3.5-triazinane-2.4.6-trione !Degree of planarity (1 is planar): 1.000000. 6-N#6c[2o#6n]#6c[2o#6n]@6c 5.0960 0.0000 -0.0029 -0.0052 0.0000 0.0480 0.0000 0.0000 -0.0005 0.0010 0.0000 0.0091 0.0182 0.0000 0.0000 0.1421 0.0161 0.0113 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 -0.0126 -0.0142 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.064794 AX2:C0.064762 Kappa=1.005707;=1.041494;=1.041494;=1.041494;=1.041494;=1.041494; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cinnoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cinnoline !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#66c]#6c[#6c1h] 5.0664 0.0000 -0.0632 -0.1055 0.0000 -0.1442 0.0000 0.0000 -0.0454 0.0624 0.0000 -0.0148 -0.0304 0.0000 0.0000 0.1141 0.0019 -0.0011 0.0000 0.0000 0.0068 0.0010 0.0000 0.0000 0.0155 0.0183 Symmetrie: mz KS: X:N(7) Y:C(5) AX1:N0.182168 AX2:C0.105069 Kappa=1.004519;=1.065799;=1.065799;=1.065799;=1.065799;=1.065799; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3(2H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c1h]#6c[#6c1h] 5.0703 0.0000 -0.0381 -0.1233 0.0000 -0.1251 0.0000 0.0000 0.0310 0.0915 0.0000 0.0006 -0.0434 0.0000 0.0000 0.1052 -0.0122 0.0005 0.0000 0.0000 0.0089 -0.0038 0.0000 0.0000 0.0141 0.0236 Symmetrie: mz KS: X:C(5) Y:N(7) AX1:C0.163580 AX2:N0.144257 Kappa=1.002427;=1.064710;=1.064710;=1.064710;=1.064710;=1.064710; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c1h]#6c[#6n1h] 5.0758 0.0000 -0.0366 -0.1243 0.0000 -0.1078 0.0000 0.0000 0.0388 0.0898 0.0000 0.0000 -0.0436 0.0000 0.0000 0.0999 -0.0188 0.0019 0.0000 0.0000 0.0089 -0.0030 0.0000 0.0000 0.0147 0.0204 Symmetrie: mz KS: X:C(11) Y:N(13) AX1:C0.164393 AX2:N0.140562 Kappa=1.002856;=1.068610;=1.068610;=1.068610;=1.068610;=1.068610; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-1.2.4-triazin-6(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-1.2.4-triazin-6(1H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c1h]#6c[#6n@6c] 5.0888 0.0000 -0.0354 -0.1272 0.0000 -0.1065 0.0000 0.0000 0.0283 0.0904 0.0000 0.0020 -0.0425 0.0000 0.0000 0.1016 -0.0120 0.0013 0.0000 0.0000 0.0084 -0.0038 0.0000 0.0000 0.0095 0.0174 Symmetrie: mz KS: X:C(5) Y:N(13) AX1:C0.159648 AX2:N0.140369 Kappa=1.003038;=1.062168;=1.062168;=1.062168;=1.062168;=1.062168; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cinnoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cinnoline !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#66c[#66c#6c] 5.0728 0.0000 -0.0645 -0.1044 0.0000 -0.1411 0.0000 0.0000 -0.0394 0.0629 0.0000 -0.0140 -0.0309 0.0000 0.0000 0.1158 0.0035 -0.0008 0.0000 0.0000 0.0074 0.0008 0.0000 0.0000 0.0114 0.0198 Symmetrie: mz KS: X:N(11) Y:C(3) AX1:N0.182168 AX2:C0.101216 Kappa=1.004417;=1.063767;=1.063767;=1.063767;=1.063767;=1.063767; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phthalazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phthalazine !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[#66c1h] 5.0811 0.0000 -0.0457 -0.1138 0.0000 -0.1283 0.0000 0.0000 0.0035 0.0903 0.0000 -0.0044 -0.0374 0.0000 0.0000 0.1127 -0.0008 0.0018 0.0000 0.0000 0.0059 0.0023 0.0000 0.0000 0.0107 0.0309 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.156631 AX2:N0.116225 Kappa=1.002749;=1.070477;=1.070477;=1.070477;=1.070477;=1.070477; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazine !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[#6c1h] 5.0655 0.0000 -0.0710 -0.1032 0.0000 -0.1405 0.0000 0.0000 -0.0584 0.0553 0.0000 -0.0232 -0.0260 0.0000 0.0000 0.1128 0.0018 0.0002 0.0000 0.0000 0.0030 -0.0009 0.0000 0.0000 0.0162 0.0190 Symmetrie: mz KS: X:N(10) Y:C(3) AX1:N0.150460 AX2:C0.133184 Kappa=1.004033;=1.066644;=1.066644;=1.066644;=1.066644;=1.066644; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3-ol !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[#6c1o] 5.0987 0.0000 -0.0497 -0.1062 0.0000 -0.1075 0.0000 0.0000 -0.0261 0.0674 0.0000 -0.0106 -0.0296 0.0000 0.0000 0.1123 0.0020 0.0036 0.0000 0.0000 -0.0022 -0.0031 0.0000 0.0000 0.0090 0.0229 Symmetrie: mz KS: X:C(2) Y:N(4) AX2:N0.149864 AX1:C0.139700 Kappa=1.002912;=1.052315;=1.052315;=1.052315;=1.052315;=1.052315; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2.4-triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2.4-triazine !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[#6n1h] 5.0703 0.0000 -0.0753 -0.0997 0.0000 -0.1362 0.0000 0.0000 -0.0568 0.0534 0.0000 -0.0233 -0.0249 0.0000 0.0000 0.1111 -0.0014 0.0009 0.0000 0.0000 0.0023 -0.0002 0.0000 0.0000 0.0170 0.0158 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.150696 AX2:C0.133532 Kappa=1.004275;=1.069682;=1.069682;=1.069682;=1.069682;=1.069682; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3-amine !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[1.5n#6c] 5.0980 0.0000 -0.0661 -0.1041 0.0000 -0.1041 0.0000 0.0000 -0.0456 0.0609 0.0000 -0.0190 -0.0250 0.0000 0.0000 0.1123 -0.0003 0.0034 0.0000 0.0000 0.0037 0.0011 0.0000 0.0000 0.0136 0.0178 Symmetrie: mz KS: X:N(4) Y:C(2) AX1:N0.153966 AX2:C0.125608 Kappa=1.002820;=1.056448;=1.056448;=1.056448;=1.056448;=1.056448; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridazin-3(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridazin-3(2H)-one !Degree of planarity (1 is planar): 1.000000. 6-N#6n[#6c]#6c[2o#6c]1h 4.9468 0.0000 -0.0239 0.0287 0.0000 0.0191 0.0000 0.0000 -0.0098 -0.0077 0.0000 -0.0062 0.0146 0.0000 0.0000 0.1763 0.0495 0.0174 0.0000 0.0000 0.0047 -0.0065 0.0000 0.0000 -0.0014 -0.0204 Symmetrie: mz KS: X:N(6) Y:C(2) AX1:N0.144257 AX2:C0.064258 Kappa=1.010277;=0.983671;=0.983671;=0.983671;=0.983671;=0.983671; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-xanthen-9-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-xanthen-9-one !Degree of planarity (1 is planar): 1.000000. 6-O#66c[#66c#6c]#66c[#66c#6c] 6.1488 0.0000 0.0000 0.0000 -0.0823 0.0272 0.0000 0.0000 0.0569 0.0000 -0.0440 0.0000 0.0000 -0.0589 0.0000 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0000 -0.0007 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(10) AX2:C0.036607 Kappa=1.002128;=1.206856;=1.206856;=1.206856;=1.206856;=1.206856; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-O#66c[#66c#6c]#6c[#6c1h] 6.1622 0.0000 -0.0402 -0.0743 0.0000 0.0512 0.0000 0.0000 -0.0177 0.0505 0.0000 -0.0101 -0.0200 0.0000 0.0000 0.0627 0.0000 0.0030 0.0000 0.0000 0.0024 0.0016 0.0000 0.0000 -0.0058 0.0088 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.024348 AX2:C0.019212 Kappa=1.000579;=1.222533;=1.222533;=1.222533;=1.222533;=1.222533; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-4H-chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-4H-chromen-4-one !Degree of planarity (1 is planar): 1.000000. 6-O#66c[#66c#6c]#6c[#6c@6c] 6.1438 0.0000 -0.0408 -0.0725 0.0000 0.0315 0.0000 0.0000 -0.0269 0.0455 0.0000 -0.0084 -0.0197 0.0000 0.0000 0.0656 -0.0005 0.0021 0.0000 0.0000 -0.0004 -0.0005 0.0000 0.0000 0.0118 0.0181 Symmetrie: mz KS: X:C(10) Y:C(4) AX1:C0.041638 AX2:C0.032480 Kappa=1.002519;=1.193813;=1.193813;=1.193813;=1.193813;=1.193813; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-chromene-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-chromene-2-thione !Degree of planarity (1 is planar): 1.000000. 6-O#66c[#66c#6c]#6c[1.5s#6c] 6.0985 0.0000 -0.0430 -0.0706 0.0000 0.0224 0.0000 0.0000 -0.0328 0.0441 0.0000 -0.0107 -0.0138 0.0000 0.0000 0.0619 0.0065 0.0051 0.0000 0.0000 0.0001 -0.0003 0.0000 0.0000 0.0030 0.0121 Symmetrie: mz KS: X:C(16) Y:C(3) AX1:C0.036582 AX2:C0.030875 Kappa=1.002684;=1.202044;=1.202044;=1.202044;=1.202044;=1.202044; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:19 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 6-O#66c[#66c#6c]#6c[2o#6c] 6.1584 0.0000 -0.0445 -0.0602 0.0000 0.0224 0.0000 0.0000 -0.0284 0.0407 0.0000 -0.0127 -0.0127 0.0000 0.0000 0.0621 0.0063 0.0003 0.0000 0.0000 0.0017 0.0009 0.0000 0.0000 -0.0068 0.0027 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.038637 AX2:C0.015242 Kappa=1.002073;=1.251439;=1.251439;=1.251439;=1.251439;=1.251439; !!!Here ends Entry from Mon Jan 22 16:33:19 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5.6-dimethylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5.6-dimethylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-O#6c[#66c1h]#6c[#6c1c] 6.1573 0.0000 -0.0397 -0.0766 0.0000 0.0440 0.0000 0.0000 -0.0258 0.0430 0.0000 -0.0092 -0.0244 0.0000 0.0000 0.0668 -0.0031 0.0015 0.0000 0.0000 0.0001 -0.0006 0.0000 0.0000 0.0043 -0.0014 Symmetrie: mz KS: X:C(2) Y:C(11) AX1:C0.034105 AX2:C0.023631 Kappa=1.001221;=1.212657;=1.212657;=1.212657;=1.212657;=1.212657; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 6-O#6c[#66c1h]#6c[#6c1h] 6.1503 0.0000 -0.0434 -0.0727 0.0000 0.0445 0.0000 0.0000 -0.0188 0.0479 0.0000 -0.0099 -0.0236 0.0000 0.0000 0.0634 -0.0042 0.0025 0.0000 0.0000 0.0016 0.0005 0.0000 0.0000 0.0120 0.0208 Symmetrie: mz KS: X:C(9) Y:C(7) AX1:C0.046533 AX2:C0.014909 Kappa=1.001007;=1.219781;=1.219781;=1.219781;=1.219781;=1.219781; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-O#6c[#6c1c]#6c[#6c1h] 6.1342 0.0000 0.0000 0.0000 -0.0820 0.0369 0.0000 0.0000 0.0448 0.0000 -0.0434 0.0000 0.0000 -0.0600 0.0000 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0183 0.0000 0.0000 0.0000 -0.0022 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(4) AX2:C0.035896 Kappa=1.002160;=1.197110;=1.197110;=1.197110;=1.197110;=1.197110; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-one (gamma-pyrone) !Degree of planarity (1 is planar): 1.000000. 6-O#6c[#6c1h]#6c[#6c1h] 6.1205 0.0000 -0.0437 -0.0717 0.0000 0.0186 0.0000 0.0000 -0.0221 0.0465 0.0000 -0.0126 -0.0197 0.0000 0.0000 0.0644 -0.0036 0.0014 0.0000 0.0000 0.0032 -0.0005 0.0000 0.0000 -0.0013 0.0069 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.044699 AX2:C0.044673 Kappa=1.002458;=1.219767;=1.219767;=1.219767;=1.219767;=1.219767; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-hydroxy-4H-pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-4H-pyran-4-one !Degree of planarity (1 is planar): 1.000000. 6-O#6c[#6c1o]#6c[#6c1h] 6.1438 0.0000 -0.0418 -0.0674 0.0000 0.0324 0.0000 0.0000 -0.0275 0.0423 0.0000 -0.0112 -0.0186 0.0000 0.0000 0.0641 -0.0010 0.0031 0.0000 0.0000 0.0002 0.0004 0.0000 0.0000 0.0114 0.0196 Symmetrie: mz KS: X:C(4) Y:C(7) AX1:C0.048987 AX2:C0.030281 Kappa=1.001269;=1.197275;=1.197275;=1.197275;=1.197275;=1.197275; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methyl-2H-pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methyl-2H-pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-O#6c[2o#6c]#6c[#6c1c] 6.1539 0.0000 -0.0449 -0.0592 0.0000 0.0120 0.0000 0.0000 -0.0307 0.0415 0.0000 -0.0093 -0.0140 0.0000 0.0000 0.0612 0.0075 0.0004 0.0000 0.0000 0.0016 0.0011 0.0000 0.0000 -0.0081 0.0033 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.051242 AX2:C-0.012566 Kappa=1.001951;=1.236313;=1.236313;=1.236313;=1.236313;=1.236313; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-2-one !Degree of planarity (1 is planar): 1.000000. 6-O#6c[2o#6c]#6c[#6c1h] 6.1466 0.0000 -0.0244 -0.0709 0.0000 0.0090 0.0000 0.0000 -0.0277 0.0431 0.0000 -0.0060 -0.0166 0.0000 0.0000 0.0602 0.0009 0.0004 0.0000 0.0000 -0.0020 -0.0023 0.0000 0.0000 0.0110 -0.0013 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.058425 AX1:C-0.012389 Kappa=1.002075;=1.240168;=1.240168;=1.240168;=1.240168;=1.240168; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thioxanthene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 6-S#66c[#66c#6c]#66c[#66c#6c] 5.9850 0.0000 -0.0162 -0.0221 0.0000 0.0237 0.0000 0.0000 -0.0183 0.0686 0.0000 -0.0540 -0.0711 0.0000 0.0000 0.2208 -0.0895 0.0215 0.0000 0.0000 0.0004 0.0009 0.0000 0.0000 0.0764 0.0427 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.066014 AX2:C0.066008 Kappa=1.006520;=0.856358;=0.856358;=0.856358;=0.856358;=0.856358; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 6-S#66c[#66c#6c]#6c[#6c1h] 6.0427 0.0000 -0.0294 -0.0563 0.0000 0.0757 0.0000 0.0000 -0.0078 0.0594 0.0000 -0.0446 -0.0773 0.0000 0.0000 0.1933 -0.0848 0.0216 0.0000 0.0000 -0.0018 0.0053 0.0000 0.0000 0.0608 0.0336 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.064413 AX2:C0.018005 Kappa=1.003682;=0.888629;=0.888629;=0.888629;=0.888629;=0.888629; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1c]#65c[#5n#6c]#6c[#6c1h] 4.0350 0.0000 -0.0562 -0.0205 0.0000 -0.1381 0.0000 0.0000 -0.0560 -0.0400 0.0000 -0.0262 0.0066 0.0000 0.0000 0.2153 0.1026 0.0166 0.0000 0.0000 -0.0092 -0.0037 0.0000 0.0000 0.0239 -0.0156 Symmetrie: mz KS: X:N(2) Y:C(11) AX2:C0.147033 AX1:N0.083593 Kappa=1.019714;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylbenzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylbenzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1c]#65c[#5o#6c]#6c[#6c1h] 4.0507 0.0000 0.0270 -0.0470 0.0000 -0.1485 0.0000 0.0000 0.0567 0.0419 0.0000 0.0317 -0.0202 0.0000 0.0000 0.2400 0.0633 0.0168 0.0000 0.0000 0.0038 0.0034 0.0000 0.0000 -0.0340 -0.0091 Symmetrie: mz KS: X:C(8) Y:N(10) AX1:C0.155802 AX2:N0.075862 Kappa=1.019892;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1c]#65c[#6c#5c]#6c[#6c1h] 4.0449 0.0000 -0.0480 -0.0157 0.0000 -0.1420 0.0000 0.0000 -0.0537 -0.0375 0.0000 -0.0246 0.0088 0.0000 0.0000 0.2256 0.0899 0.0165 0.0000 0.0000 -0.0063 0.0035 0.0000 0.0000 0.0273 -0.0143 Symmetrie: mz KS: X:N(2) Y:C(9) AX2:C0.144277 AX1:N0.086768 Kappa=1.019511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-methyl-purin-6-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-methyl-purin-6-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1c]#65c[#6n#5n]#6c[2o#6n] 4.0292 0.0000 -0.0503 0.0383 0.0000 -0.0989 0.0000 0.0000 -0.0505 0.0204 0.0000 -0.0252 0.0085 0.0000 0.0000 0.2067 -0.0973 0.0287 0.0000 0.0000 -0.0049 -0.0125 0.0000 0.0000 0.0228 0.0042 Symmetrie: mz KS: X:N(9) Y:C(16) AX2:C0.144524 AX1:N0.088937 Kappa=1.021831;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#5n#6c]#6c[#6c1h] 4.0522 0.0000 0.0188 0.0550 0.0000 -0.1471 0.0000 0.0000 0.0491 -0.0503 0.0000 0.0244 0.0150 0.0000 0.0000 0.2500 -0.0533 0.0134 0.0000 0.0000 -0.0070 -0.0065 0.0000 0.0000 -0.0424 0.0104 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.147692 AX2:C0.128395 Kappa=1.019467;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazol-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazol-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#5o#6c]#6c[#6c1h] 4.0534 0.0000 0.0320 -0.0526 0.0000 -0.1482 0.0000 0.0000 0.0593 0.0456 0.0000 0.0337 -0.0216 0.0000 0.0000 0.2396 0.0639 0.0152 0.0000 0.0000 0.0003 0.0030 0.0000 0.0000 -0.0342 -0.0138 Symmetrie: mz KS: X:C(8) Y:N(10) AX1:C0.156695 AX2:N0.075423 Kappa=1.018649;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-indole-7-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-indole-7-carbonitrile !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6c#5c]#6c[#6c1.5c] 4.0306 0.0000 -0.0376 -0.0239 0.0000 -0.1498 0.0000 0.0000 -0.0446 -0.0244 0.0000 -0.0225 0.0053 0.0000 0.0000 0.2338 0.0884 0.0168 0.0000 0.0000 -0.0052 0.0088 0.0000 0.0000 0.0317 -0.0068 Symmetrie: mz KS: X:N(8) Y:C(3) AX2:C0.136725 AX1:N0.096672 Kappa=1.020459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6c#5c]#6c[#6c1c] 4.0508 0.0000 -0.0504 -0.0155 0.0000 -0.1375 0.0000 0.0000 -0.0575 -0.0369 0.0000 -0.0268 0.0070 0.0000 0.0000 0.2310 0.0913 0.0164 0.0000 0.0000 -0.0043 0.0065 0.0000 0.0000 0.0302 -0.0084 Symmetrie: mz KS: X:N(8) Y:C(2) AX2:C0.139861 AX1:N0.085562 Kappa=1.018598;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6c#5c]#6c[#6c1h] 4.0527 0.0000 -0.0509 -0.0162 0.0000 -0.1467 0.0000 0.0000 -0.0519 -0.0403 0.0000 -0.0263 0.0080 0.0000 0.0000 0.2318 0.0954 0.0150 0.0000 0.0000 -0.0052 0.0058 0.0000 0.0000 0.0298 -0.0142 Symmetrie: mz KS: X:N(4) Y:C(3) AX2:C0.145374 AX1:N0.087169 Kappa=1.017992;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-amine !Degree of planarity (1 is planar): 0.999988. 65-C#5n[#5c1h]#65c[#6c#5c]#6c[#6n1n] 4.0554 0.0000 0.0109 0.0512 0.0000 -0.1160 0.0000 0.0000 0.0320 -0.0519 0.0000 0.0210 0.0190 0.0000 0.0000 0.2399 -0.0510 0.0200 0.0000 0.0000 -0.0116 -0.0054 0.0000 0.0000 -0.0307 -0.0019 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.136865 AX2:C0.132153 Kappa=1.019820;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-c]pyridin-7-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-c]pyridin-7-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6c#5c]#6c[2o#6n] 4.0380 0.0000 -0.0420 0.0317 0.0000 -0.1097 0.0000 0.0000 -0.0516 0.0124 0.0000 -0.0245 0.0071 0.0000 0.0000 0.2267 -0.0741 0.0236 0.0000 0.0000 -0.0046 -0.0168 0.0000 0.0000 0.0286 0.0108 Symmetrie: mz KS: X:N(8) Y:C(15) AX2:C0.142069 AX1:N0.097138 Kappa=1.020517;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999854. 65-C#5n[#5c1h]#65c[#6n#5c]#6c[#6n1.5n] 4.0599 0.0000 -0.0439 -0.0326 0.0000 -0.1123 0.0000 0.0000 -0.0500 -0.0255 0.0000 -0.0294 0.0038 0.0000 0.0000 0.2229 0.1010 0.0212 0.0000 0.0000 -0.0021 0.0122 0.0000 0.0000 0.0294 -0.0080 Symmetrie: mz KS: X:N(14) Y:C(4) AX2:C0.140864 AX1:N0.085137 Kappa=1.020406;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6n#5c]#6c[#6n1h] 4.0937 0.0000 0.0252 0.0327 0.0000 -0.1505 0.0000 0.0000 0.0156 -0.0570 0.0000 -0.0043 0.0308 0.0000 0.0000 0.2533 0.0582 0.0160 0.0000 0.0000 0.0040 0.0097 0.0000 0.0000 0.0263 -0.0322 Symmetrie: mz KS: X:C(2) Y:C(4) AX2:C0.153957 AX1:C0.121950 Kappa=1.017486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6n#5c]#6c[2o#6n] 4.0254 0.0000 -0.0370 0.0283 0.0000 -0.0826 0.0000 0.0000 -0.0465 0.0198 0.0000 -0.0243 0.0094 0.0000 0.0000 0.2150 -0.0849 0.0266 0.0000 0.0000 -0.0050 -0.0166 0.0000 0.0000 0.0321 0.0090 Symmetrie: mz KS: X:N(9) Y:C(11) AX2:C0.156655 AX1:N0.091069 Kappa=1.021549;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazo[4,5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6n#5n]#6c[#6c1h] 4.0440 0.0000 -0.0594 -0.0233 0.0000 -0.1411 0.0000 0.0000 -0.0508 -0.0464 0.0000 -0.0282 0.0079 0.0000 0.0000 0.2107 0.1169 0.0183 0.0000 0.0000 -0.0043 0.0004 0.0000 0.0000 0.0280 -0.0210 Symmetrie: mz KS: X:N(8) Y:C(5) AX2:C0.153663 AX1:N0.086244 Kappa=1.019645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purin-6(7H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purin-6(7H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c1h]#65c[#6n#5n]#6c[2o#6n] 4.0687 0.0000 -0.0463 0.0430 0.0000 -0.1083 0.0000 0.0000 -0.0471 0.0217 0.0000 -0.0275 0.0082 0.0000 0.0000 0.2204 -0.0997 0.0252 0.0000 0.0000 -0.0006 -0.0152 0.0000 0.0000 0.0426 0.0114 Symmetrie: mz KS: X:N(7) Y:C(4) AX2:C0.148564 AX1:N0.093310 Kappa=1.020858;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 0.999969. 65-C#5n[#5c1s]#65c[#5n#6c]#6c[#6c1h] 3.9885 0.0000 0.0312 0.0681 0.0000 -0.1369 0.0000 0.0000 0.0566 -0.0641 0.0000 0.0251 0.0165 0.0000 0.0000 0.2298 -0.0408 0.0229 0.0000 0.0000 -0.0009 -0.0113 0.0000 0.0000 -0.0298 0.0099 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.150799 AX2:C0.132389 Kappa=1.019909;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#5n#6c]#6c[#6c1h] 4.0255 0.0000 0.0150 0.0174 0.0000 -0.1526 0.0000 0.0000 -0.0237 -0.0493 0.0000 -0.0001 0.0217 0.0000 0.0000 0.2451 0.0545 0.0152 0.0000 0.0000 0.0035 0.0017 0.0000 0.0000 0.0162 -0.0029 Symmetrie: mz KS: X:C(2) Y:C(5) AX2:C0.143503 AX1:C0.128395 Kappa=1.019869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-1H-imidazo[4.5-c]pyridin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-1H-imidazo[4.5-c]pyridin-4-amine !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#5n#6c]#6c[#6n1.5n] 4.0505 0.0000 -0.0115 0.0266 0.0000 -0.1197 0.0000 0.0000 -0.0198 0.0329 0.0000 -0.0208 0.0027 0.0000 0.0000 0.2379 -0.0666 0.0213 0.0000 0.0000 0.0006 -0.0065 0.0000 0.0000 0.0167 0.0205 Symmetrie: mz KS: X:N(9) Y:C(7) AX2:C0.145602 AX1:N0.080419 Kappa=1.020881;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#5o#6c]#6c[#6c1h] 4.0292 0.0000 0.0095 -0.0338 0.0000 -0.1527 0.0000 0.0000 0.0580 0.0180 0.0000 0.0214 -0.0152 0.0000 0.0000 0.2347 0.0635 0.0180 0.0000 0.0000 0.0052 0.0049 0.0000 0.0000 -0.0259 -0.0166 Symmetrie: mz KS: X:C(2) Y:N(9) AX1:C0.147222 AX2:N0.066989 Kappa=1.020113;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#5s#6c]#6c[#6c1h] 3.9940 0.0000 -0.0216 -0.0024 0.0000 -0.1543 0.0000 0.0000 -0.0217 -0.0424 0.0000 -0.0249 0.0043 0.0000 0.0000 0.2508 0.0391 0.0204 0.0000 0.0000 -0.0075 -0.0019 0.0000 0.0000 0.0189 -0.0204 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.141202 AX1:N0.080436 Kappa=1.018442;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6c#5c]#6c[#6c1h] 4.0175 0.0000 0.0483 -0.0053 0.0000 -0.2247 0.0000 0.0000 0.0496 -0.0424 0.0000 0.0278 0.0057 0.0000 0.0000 0.2508 0.0482 0.0117 0.0000 0.0000 0.0143 -0.0037 0.0000 0.0000 -0.0014 -0.0115 Symmetrie: mz KS: X:N(10) Y:C(8) AX1:N0.169833 AX2:C0.099377 Kappa=1.021117;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-imidazo[4.5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6n#5n]#6c[#6c1h] 4.0328 0.0000 -0.0164 0.0151 0.0000 -0.1534 0.0000 0.0000 -0.0074 0.0504 0.0000 -0.0225 -0.0110 0.0000 0.0000 0.2379 -0.0840 0.0192 0.0000 0.0000 0.0037 0.0001 0.0000 0.0000 0.0164 0.0214 Symmetrie: mz KS: X:N(12) Y:C(2) AX2:C0.127342 AX1:N0.082240 Kappa=1.020837;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/purin-6-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: purin-6-amine (adenine) !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6n#5n]#6c[#6n1.5n] 3.9220 0.0000 -0.1439 0.0472 0.0000 -0.0719 0.0000 0.0000 -0.0193 0.1019 0.0000 -0.0479 0.0003 0.0000 0.0000 0.2467 -0.1062 0.0471 0.0000 0.0000 -0.0106 0.0193 0.0000 0.0000 -0.1160 -0.0168 Symmetrie: mz KS: X:N(4) Y:C(11) AX2:C0.146122 AX1:N0.081505 Kappa=1.041712;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/purin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: purin !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6n#5n]#6c[#6n1h] 4.0421 0.0000 0.0178 0.0090 0.0000 -0.1495 0.0000 0.0000 -0.0279 -0.0483 0.0000 -0.0016 0.0275 0.0000 0.0000 0.2429 0.0345 0.0205 0.0000 0.0000 -0.0014 0.0011 0.0000 0.0000 0.0308 -0.0202 Symmetrie: mz KS: X:C(5) Y:C(1) AX2:C0.150953 AX1:C0.132432 Kappa=1.020602;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-purine-2.6.8-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-purine-2.6.8-triol !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6n#5n]#6c[#6n1o] 4.0329 0.0000 -0.0099 -0.0370 0.0000 -0.1077 0.0000 0.0000 0.0380 0.0034 0.0000 0.0249 -0.0197 0.0000 0.0000 0.2213 0.0985 0.0272 0.0000 0.0000 -0.0086 -0.0031 0.0000 0.0000 -0.0149 -0.0165 Symmetrie: mz KS: X:C(11) Y:N(4) AX1:C0.148680 AX2:N0.071577 Kappa=1.021480;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purin-6(9H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purin-6(9H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5c]#65c[#6n#5n]#6c[2o#6n] 4.0472 0.0000 -0.0017 0.0369 0.0000 -0.1185 0.0000 0.0000 -0.0004 0.0263 0.0000 -0.0202 0.0078 0.0000 0.0000 0.2336 -0.0712 0.0252 0.0000 0.0000 0.0021 -0.0148 0.0000 0.0000 0.0241 0.0141 Symmetrie: mz KS: X:N(4) Y:C(11) AX2:C0.148947 AX1:N0.089092 Kappa=1.021070;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n1c]#65c[#6c#5c]#6c[#6c1h] 4.0296 0.0000 -0.0444 -0.0156 0.0000 -0.1511 0.0000 0.0000 -0.0473 -0.0367 0.0000 -0.0188 0.0049 0.0000 0.0000 0.2164 0.1031 0.0189 0.0000 0.0000 -0.0073 0.0037 0.0000 0.0000 0.0210 -0.0149 Symmetrie: mz KS: X:N(2) Y:C(10) AX2:C0.138940 AX1:N0.101085 Kappa=1.020602;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n1c]#65c[#6n#5c]#6c[2o#6n] 4.0411 0.0000 -0.0350 0.0394 0.0000 -0.1212 0.0000 0.0000 -0.0377 0.0111 0.0000 -0.0174 0.0068 0.0000 0.0000 0.2166 -0.0968 0.0277 0.0000 0.0000 -0.0043 -0.0165 0.0000 0.0000 0.0298 0.0054 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.140884 AX1:N0.107939 Kappa=1.021854;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d][1.2.3]triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d][1.2.3]triazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n1h]#65c[#5n#6c]#6c[#6c1h] 4.0097 0.0000 -0.0592 -0.0203 0.0000 -0.1540 0.0000 0.0000 -0.0490 -0.0431 0.0000 -0.0219 0.0042 0.0000 0.0000 0.1970 0.1227 0.0152 0.0000 0.0000 -0.0063 -0.0022 0.0000 0.0000 0.0247 -0.0198 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.141512 AX1:N0.103932 Kappa=1.020562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n1h]#65c[#6c#5c]#6c[#6c1h] 3.9981 0.0000 0.0000 -0.0276 -0.0345 0.0385 0.0000 -0.0310 -0.1491 0.0000 0.2063 0.0000 0.0994 0.1223 0.0000 0.0000 0.0325 0.0446 0.0000 -0.0217 0.0207 0.0000 0.0000 -0.0040 0.0114 0.0000 Symmetrie: mx KS: Z:N(2) Y:C(4) AX2:C0.140133 AX1:N0.100901 Kappa=1.024133;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-pyrazolo[4.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-pyrazolo[4.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n1h]#65c[#6n#5c]#6c[#6c1h] 4.0515 0.0000 -0.0386 -0.0281 0.0000 -0.1604 0.0000 0.0000 -0.0345 -0.0370 0.0000 -0.0218 0.0081 0.0000 0.0000 0.2222 0.1179 0.0169 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0384 -0.0257 Symmetrie: mz KS: X:N(4) Y:C(6) AX2:C0.144444 AX1:N0.106019 Kappa=1.021808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1-phenyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1-phenyl-1H-indazole !Degree of planarity (1 is planar): 0.996343. 65-C#5n[#5n@6c]#65c[#6c#5c]#6c[#6c1h] 4.0220 0.0000 -0.0465 -0.0230 0.0000 -0.1498 0.0000 0.0000 -0.0454 -0.0390 0.0000 -0.0226 0.0071 0.0000 0.0000 0.2225 0.1069 0.0153 0.0000 0.0000 -0.0067 0.0031 0.0000 0.0000 0.0307 -0.0202 Symmetrie: mz KS: X:N(4) Y:C(16) AX2:C0.138697 AX1:N0.088631 Kappa=1.022099;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d][1.2.3]triazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d][1.2.3]triazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n]#65c[#5n#6c]#6c[#6c1h] 4.0648 0.0000 -0.0092 -0.0150 0.0000 -0.1522 0.0000 0.0000 -0.0121 -0.0546 0.0000 -0.0136 0.0060 0.0000 0.0000 0.2422 0.0833 0.0224 0.0000 0.0000 -0.0010 0.0042 0.0000 0.0000 0.0264 -0.0300 Symmetrie: mz KS: X:N(7) Y:C(5) AX2:C0.140353 AX1:N0.086178 Kappa=1.021464;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo-d-1.2.3-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo-d-1.2.3-thiadiazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n]#65c[#5s#6c]#6c[#6c1h] 4.0262 0.0000 -0.0118 -0.0050 0.0000 -0.1471 0.0000 0.0000 -0.0265 -0.0489 0.0000 -0.0190 0.0012 0.0000 0.0000 0.2528 0.0441 0.0245 0.0000 0.0000 -0.0073 0.0028 0.0000 0.0000 0.0291 -0.0209 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.140175 AX1:N0.083696 Kappa=1.018527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2H-indazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n]#65c[#6c#5c]#6c[#6c1h] 4.0688 0.0000 0.0018 -0.0182 0.0000 -0.1638 0.0000 0.0000 -0.0053 -0.0449 0.0000 -0.0016 0.0051 0.0000 0.0000 0.2489 0.0534 0.0141 0.0000 0.0000 0.0031 0.0067 0.0000 0.0000 0.0245 -0.0283 Symmetrie: mz KS: X:N(9) Y:C(4) AX2:C0.125102 AX1:N0.119066 Kappa=1.018804;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5n]#65c[#6n#5n]#6c[#6c1h] 4.0560 0.0000 -0.0018 -0.0222 0.0000 -0.1519 0.0000 0.0000 0.0029 -0.0537 0.0000 -0.0132 0.0136 0.0000 0.0000 0.2339 0.0936 0.0214 0.0000 0.0000 0.0059 0.0036 0.0000 0.0000 0.0254 -0.0316 Symmetrie: mz KS: X:N(4) Y:C(6) AX2:C0.142315 AX1:N0.093688 Kappa=1.023120;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c][1.2.5]oxadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c][1.2.5]oxadiazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#5o]#65c[#5n#6c]#6c[#6c1h] 4.0597 0.0000 0.0187 -0.0139 0.0000 -0.1744 0.0000 0.0000 0.0137 -0.0454 0.0000 0.0089 0.0063 0.0000 0.0000 0.2434 0.0721 0.0170 0.0000 0.0000 0.0058 0.0021 0.0000 0.0000 0.0265 -0.0283 Symmetrie: mz KS: X:N(2) Y:C(9) AX1:N0.148300 AX2:C0.117173 Kappa=1.022990;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-carbazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-carbazole !Degree of planarity (1 is planar): 1.000000. 65-C#5n[#65c1h]#65c[#65c#6c]#6c[#6c1h] 4.0450 0.0000 -0.0531 -0.0166 0.0000 -0.1586 0.0000 0.0000 -0.0574 -0.0393 0.0000 -0.0291 0.0070 0.0000 0.0000 0.2329 0.0885 0.0135 0.0000 0.0000 -0.0052 0.0043 0.0000 0.0000 0.0295 -0.0166 Symmetrie: mz KS: X:N(8) Y:C(6) AX2:C0.147549 AX1:N0.081266 Kappa=1.018525;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]oxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]oxazole !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#5n#6c]#6c[#6c1h] 4.0067 0.0000 -0.0862 -0.0268 0.0000 -0.1330 0.0000 0.0000 -0.0931 -0.0492 0.0000 -0.0422 0.0092 0.0000 0.0000 0.2517 0.0717 0.0189 0.0000 0.0000 -0.0098 0.0052 0.0000 0.0000 0.0488 -0.0267 Symmetrie: mz KS: X:O(7) Y:C(5) AX2:C0.157330 AX1:O0.027883 Kappa=1.022891;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#6c#5c]#6c[#6c1h] 4.0065 0.0000 -0.0752 -0.0197 0.0000 -0.1348 0.0000 0.0000 -0.0963 -0.0442 0.0000 -0.0431 0.0094 0.0000 0.0000 0.2550 0.0536 0.0165 0.0000 0.0000 -0.0143 0.0062 0.0000 0.0000 0.0488 -0.0146 Symmetrie: mz KS: X:O(4) Y:C(6) AX2:C0.155061 AX1:O0.033075 Kappa=1.021624;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(furan-2-yl)furo[2.3-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(furan-2-yl)furo[2.3-c]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#6c#5c]#6c[#6n1h] 3.9937 0.0000 -0.0798 -0.0167 0.0000 -0.1287 0.0000 0.0000 -0.0878 -0.0446 0.0000 -0.0431 0.0129 0.0000 0.0000 0.2571 0.0606 0.0179 0.0000 0.0000 -0.0102 0.0086 0.0000 0.0000 0.0442 -0.0195 Symmetrie: mz KS: X:O(2) Y:C(14) AX2:C0.157331 AX1:O0.032465 Kappa=1.024864;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-c]pyridin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-c]pyridin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#6c#5c]#6c[2o#6n] 4.0114 0.0000 -0.0658 0.0402 0.0000 -0.0993 0.0000 0.0000 -0.0816 0.0173 0.0000 -0.0423 0.0089 0.0000 0.0000 0.2526 -0.0432 0.0238 0.0000 0.0000 -0.0088 -0.0198 0.0000 0.0000 0.0564 0.0036 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.157406 AX1:O0.041268 Kappa=1.023863;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#6n#5c]#6c[#6c1h] 4.0113 0.0000 -0.0789 -0.0289 0.0000 -0.1366 0.0000 0.0000 -0.0849 -0.0427 0.0000 -0.0432 0.0122 0.0000 0.0000 0.2595 0.0618 0.0175 0.0000 0.0000 -0.0079 0.0076 0.0000 0.0000 0.0450 -0.0293 Symmetrie: mz KS: X:O(7) Y:C(5) AX2:C0.160252 AX1:O0.037427 Kappa=1.023500;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999988. 65-C#5o[#5c]#65c[#6n#5c]#6c[#6n1.5n] 4.0084 0.0000 -0.0710 0.0402 0.0000 -0.0965 0.0000 0.0000 -0.0867 0.0244 0.0000 -0.0442 -0.0008 0.0000 0.0000 0.2522 -0.0601 0.0237 0.0000 0.0000 -0.0094 -0.0132 0.0000 0.0000 0.0448 0.0025 Symmetrie: mz KS: X:O(8) Y:C(6) AX2:C0.151904 AX1:O0.033208 Kappa=1.025128;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#65c[#6n#5c]#6c[2o#6n] 4.0086 0.0000 -0.0629 0.0392 0.0000 -0.0743 0.0000 0.0000 -0.0781 0.0264 0.0000 -0.0416 0.0111 0.0000 0.0000 0.2476 -0.0552 0.0276 0.0000 0.0000 -0.0100 -0.0201 0.0000 0.0000 0.0613 0.0079 Symmetrie: mz KS: X:O(4) Y:C(7) AX2:C0.174916 AX1:O0.036890 Kappa=1.024693;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#6n[#6c1h]#65c[#6c#5c] 3.9963 0.0000 -0.0513 -0.0801 0.0000 -0.1499 0.0000 0.0000 -0.0622 0.0236 0.0000 -0.0279 -0.0305 0.0000 0.0000 0.2951 0.0300 0.0175 0.0000 0.0000 -0.0156 0.0229 0.0000 0.0000 0.0370 0.0250 Symmetrie: mz KS: X:O(6) Y:N(8) AX2:N0.109201 AX1:O0.065217 Kappa=1.023065;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5c]#6n[#6c]#65c[#6c#5c] 3.9664 0.0000 -0.0842 0.0302 0.0000 -0.1676 0.0000 0.0000 -0.0748 0.0504 0.0000 -0.0298 0.0038 0.0000 0.0000 0.2858 -0.0609 0.0192 0.0000 0.0000 -0.0083 -0.0128 0.0000 0.0000 0.0390 0.0127 Symmetrie: mz KS: X:O(2) Y:N(7) AX1:O0.042774 Kappa=1.027395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 65-C#5o[#5n]#65c[#66c#5c]#6c[#6c1h] 4.0179 0.0000 -0.0578 0.0343 0.0000 -0.1585 0.0000 0.0000 -0.0794 0.0289 0.0000 -0.0342 0.0038 0.0000 0.0000 0.2658 -0.0532 0.0162 0.0000 0.0000 -0.0113 -0.0122 0.0000 0.0000 0.0571 0.0318 Symmetrie: mz KS: X:O(13) Y:C(10) AX2:C0.156899 AX1:O0.053519 Kappa=1.022125;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.999992. 65-C#5o[#75c]#65c[#75c#6c]#6c[#6c1h] 4.0002 0.0000 -0.0814 -0.0200 0.0000 -0.1371 0.0000 0.0000 -0.0933 -0.0435 0.0000 -0.0428 0.0118 0.0000 0.0000 0.2604 0.0534 0.0166 0.0000 0.0000 -0.0108 0.0079 0.0000 0.0000 0.0429 -0.0229 Symmetrie: mz KS: X:O(7) Y:C(5) AX2:C0.156786 AX1:O0.031865 Kappa=1.022553;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[d]thiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[d]thiazole !Degree of planarity (1 is planar): 1.000000. 65-C#5s[#5c]#65c[#5n#6c]#6c[#6c1h] 4.1029 0.0000 0.0173 0.0448 0.0000 -0.1374 0.0000 0.0000 0.0549 -0.0492 0.0000 0.0099 0.0032 0.0000 0.0000 0.2164 -0.0338 0.0120 0.0000 0.0000 -0.0015 0.0057 0.0000 0.0000 -0.0076 0.0205 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.145625 AX2:C0.127376 Kappa=1.010734;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 65-C#5s[#5c]#65c[#6c#5c]#6c[#6c1h] 4.0910 0.0000 0.0115 0.0400 0.0000 -0.1387 0.0000 0.0000 0.0515 -0.0471 0.0000 0.0117 0.0022 0.0000 0.0000 0.2184 -0.0209 0.0108 0.0000 0.0000 -0.0026 0.0019 0.0000 0.0000 -0.0140 0.0174 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.144772 AX2:C0.125581 Kappa=1.011210;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo-d-1.2.3-thiadiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo-d-1.2.3-thiadiazole !Degree of planarity (1 is planar): 1.000000. 65-C#5s[#5n]#65c[#5n#6c]#6c[#6c1h] 4.0770 0.0000 -0.0318 -0.0153 0.0000 -0.1543 0.0000 0.0000 -0.0387 -0.0415 0.0000 -0.0046 0.0065 0.0000 0.0000 0.1893 0.0873 0.0082 0.0000 0.0000 0.0070 -0.0050 0.0000 0.0000 -0.0010 -0.0301 Symmetrie: mz KS: X:S(7) Y:C(5) AX2:C0.140901 AX1:S0.068670 Kappa=1.012121;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#55c#6c]#6c[#6c1h]#5c[#55c1h] 4.0390 0.0000 0.0082 0.0263 0.0000 -0.1655 0.0000 0.0000 0.0458 -0.0141 0.0000 0.0219 0.0076 0.0000 0.0000 0.2251 -0.0365 0.0119 0.0000 0.0000 0.0059 -0.0043 0.0000 0.0000 -0.0193 0.0204 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.159909 AX2:C0.115076 Kappa=1.017549;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-carbazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-carbazole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#65c[#65c#6c]#6c[#6c1h] 4.0470 0.0000 0.0078 0.0106 0.0000 -0.1503 0.0000 0.0000 0.0387 0.0060 0.0000 0.0144 0.0026 0.0000 0.0000 0.2205 -0.0521 0.0144 0.0000 0.0000 0.0005 0.0016 0.0000 0.0000 -0.0101 0.0241 Symmetrie: mz KS: X:C(13) Y:C(9) AX1:C0.144062 AX2:C0.123923 Kappa=1.018857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1c]#5c[#5c1c] 4.0517 0.0000 -0.0024 0.0073 0.0000 -0.1422 0.0000 0.0000 0.0365 0.0055 0.0000 0.0089 -0.0012 0.0000 0.0000 0.2104 -0.0545 0.0154 0.0000 0.0000 0.0021 0.0051 0.0000 0.0000 -0.0108 0.0208 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.126503 AX2:C0.120047 Kappa=1.016880;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-1H-indole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1c]#5c[#5c1h] 4.0247 0.0000 0.0000 0.0000 0.0002 -0.1465 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.2250 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:C(2) Y:C(7) AX1:C0.130721 AX2:C0.122951 Kappa=1.019258;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-chloro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-chloro-1H-indol !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1cl]#5c[#5c1h] 3.9949 0.0000 -0.0186 0.0090 0.0000 -0.1457 0.0000 0.0000 0.0255 0.0170 0.0000 0.0060 -0.0020 0.0000 0.0000 0.2122 -0.0628 0.0219 0.0000 0.0000 -0.0055 0.0068 0.0000 0.0000 -0.0143 0.0251 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.139784 AX2:C0.120076 Kappa=1.018379;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-fluoro-1H-indol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-fluoro-1H-indol !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1f]#5c[#5c1h] 4.0440 0.0000 -0.0152 0.0118 0.0000 -0.1432 0.0000 0.0000 0.0267 0.0170 0.0000 0.0065 -0.0013 0.0000 0.0000 0.2092 -0.0654 0.0193 0.0000 0.0000 -0.0054 0.0088 0.0000 0.0000 -0.0155 0.0316 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.144281 AX2:C0.121871 Kappa=1.018270;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5c1.5c] 3.9995 0.0000 0.0013 0.0119 0.0000 -0.1543 0.0000 0.0000 0.0420 0.0009 0.0000 0.0108 0.0025 0.0000 0.0000 0.2051 -0.0493 0.0155 0.0000 0.0000 0.0002 0.0010 0.0000 0.0000 -0.0193 0.0208 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.140443 AX2:C0.127051 Kappa=1.021370;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylindole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5c1c] 4.0548 0.0000 -0.0004 0.0061 0.0000 -0.1534 0.0000 0.0000 0.0371 0.0096 0.0000 0.0083 -0.0028 0.0000 0.0000 0.2176 -0.0560 0.0166 0.0000 0.0000 -0.0003 0.0037 0.0000 0.0000 -0.0133 0.0258 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.138169 AX2:C0.121690 Kappa=1.017178;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5c1h] 4.0448 0.0000 -0.0014 0.0069 0.0000 -0.1567 0.0000 0.0000 0.0390 0.0107 0.0000 0.0099 -0.0023 0.0000 0.0000 0.2167 -0.0595 0.0139 0.0000 0.0000 0.0013 0.0045 0.0000 0.0000 -0.0135 0.0284 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.137586 AX2:C0.121030 Kappa=1.017347;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(furan-2-yl)-1H-indole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(furan-2-yl)-1H-indole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5c@5c] 4.0496 0.0000 0.0043 0.0143 0.0000 -0.1500 0.0000 0.0000 0.0387 0.0020 0.0000 0.0112 -0.0009 0.0000 0.0000 0.2148 -0.0567 0.0140 0.0000 0.0000 0.0027 0.0045 0.0000 0.0000 -0.0106 0.0287 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.138198 AX2:C0.122098 Kappa=1.016500;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5n1.5c] 4.0507 0.0000 -0.0005 0.0104 0.0000 -0.1458 0.0000 0.0000 0.0402 0.0054 0.0000 0.0080 -0.0019 0.0000 0.0000 0.2123 -0.0648 0.0166 0.0000 0.0000 0.0025 0.0014 0.0000 0.0000 -0.0134 0.0297 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.136146 AX2:C0.126820 Kappa=1.018058;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5n1c] 4.0589 0.0000 0.0007 0.0059 0.0000 -0.1465 0.0000 0.0000 0.0412 0.0059 0.0000 0.0051 -0.0031 0.0000 0.0000 0.2115 -0.0548 0.0193 0.0000 0.0000 -0.0005 0.0003 0.0000 0.0000 -0.0125 0.0265 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.137440 AX2:C0.127334 Kappa=1.017516;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indazole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[#5n1h] 4.0156 0.0000 0.0102 0.0049 0.0000 -0.1488 0.0000 0.0000 -0.0241 0.0267 0.0000 -0.0059 -0.0040 0.0000 0.0000 0.2065 -0.0555 0.0193 0.0000 0.0000 0.0006 -0.0028 0.0000 0.0000 0.0367 0.0068 Symmetrie: mz KS: X:C(1) Y:C(7) AX1:C0.125804 AX2:C0.114257 Kappa=1.021238;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[1.5n#5c] 4.0897 0.0000 -0.0037 -0.0118 0.0000 -0.1106 0.0000 0.0000 0.0057 -0.0359 0.0000 0.0090 0.0068 0.0000 0.0000 0.1863 0.1157 0.0186 0.0000 0.0000 -0.0020 0.0019 0.0000 0.0000 0.0218 -0.0219 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.156368 AX2:C0.126926 Kappa=1.018377;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyleneindolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyleneindolin-2-one !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[2c#5c] 4.0579 0.0000 0.0162 0.0157 0.0000 -0.1494 0.0000 0.0000 0.0428 -0.0033 0.0000 0.0196 0.0104 0.0000 0.0000 0.2193 -0.0462 0.0181 0.0000 0.0000 -0.0018 -0.0042 0.0000 0.0000 -0.0120 0.0192 Symmetrie: mz KS: X:C(5) Y:C(9) AX1:C0.152956 AX2:C0.132598 Kappa=1.017995;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-hydroxy-2H-indol-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-hydroxy-2H-indol-2-one !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5n#6c]#6c[#6c1h]#5c[2o#5c] 4.0756 0.0000 0.0145 -0.0145 0.0000 -0.1223 0.0000 0.0000 0.0269 -0.0388 0.0000 0.0196 0.0070 0.0000 0.0000 0.1852 0.1172 0.0172 0.0000 0.0000 0.0009 -0.0018 0.0000 0.0000 0.0257 -0.0257 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.180943 AX2:C0.115308 Kappa=1.020269;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrrol-3-yl)-1H-pyrrolo[3.2-c]pyridine !Degree of planarity (1 is planar): 0.999283. 65-C#65c[#5n#6c]#6c[#6n@5c]#5c[#5c1h] 4.0492 0.0000 -0.0021 0.0070 0.0000 -0.1420 0.0000 0.0000 0.0343 0.0079 0.0000 0.0093 -0.0017 0.0000 0.0000 0.2103 -0.0701 0.0164 0.0000 0.0000 -0.0012 0.0067 0.0000 0.0000 -0.0091 0.0258 Symmetrie: mz KS: X:C(6) Y:C(9) AX1:C0.124945 AX2:C0.123349 Kappa=1.018745;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3.4-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3.4-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6c]#6c[#6c1c]#5c[#5c1c] 4.0058 0.0000 0.0000 0.0000 -0.0000 -0.1445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2086 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: X:C(5) Y:C(9) AX1:C0.136606 AX2:C0.130628 Kappa=1.019905;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylbenzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6c]#6c[#6c1c]#5c[#5c1h] 4.0416 0.0000 0.0156 0.0115 0.0000 -0.1519 0.0000 0.0000 -0.0171 -0.0317 0.0000 -0.0039 0.0113 0.0000 0.0000 0.2162 0.0552 0.0155 0.0000 0.0000 -0.0049 -0.0012 0.0000 0.0000 0.0274 0.0011 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.138490 AX2:C0.134151 Kappa=1.018801;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylbenzofuran-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylbenzofuran-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6c]#6c[#6c1h]#5c[#5c1.5c] 4.0486 0.0000 0.0153 0.0203 0.0000 -0.1601 0.0000 0.0000 -0.0212 -0.0407 0.0000 -0.0031 0.0162 0.0000 0.0000 0.2159 0.0519 0.0142 0.0000 0.0000 -0.0040 -0.0053 0.0000 0.0000 0.0256 0.0064 Symmetrie: mz KS: X:C(8) Y:C(12) AX1:C0.143331 AX2:C0.143304 Kappa=1.017999;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dimethylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.3-dimethylbenzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6c]#6c[#6c1h]#5c[#5c1c] 4.0644 0.0000 0.0015 0.0166 0.0000 -0.1608 0.0000 0.0000 0.0377 0.0015 0.0000 0.0129 0.0015 0.0000 0.0000 0.2138 -0.0648 0.0148 0.0000 0.0000 0.0053 0.0024 0.0000 0.0000 -0.0086 0.0252 Symmetrie: mz KS: X:C(11) Y:C(6) AX1:C0.142005 AX2:C0.139374 Kappa=1.017407;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6c]#6c[#6c1h]#5c[#5c1h] 4.0456 0.0000 0.0051 0.0199 0.0000 -0.1614 0.0000 0.0000 0.0385 0.0037 0.0000 0.0117 0.0006 0.0000 0.0000 0.2154 -0.0663 0.0136 0.0000 0.0000 0.0043 0.0041 0.0000 0.0000 -0.0070 0.0305 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.140677 AX2:C0.136746 Kappa=1.018491;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-4-phenylbenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-4-phenylbenzofuran !Degree of planarity (1 is planar): 0.999328. 65-C#65c[#5o#6c]#6c[#6c@6c]#5c[#5c1h] 4.0479 0.0000 0.0171 0.0105 0.0000 -0.1568 0.0000 0.0000 -0.0187 -0.0316 0.0000 -0.0050 0.0093 0.0000 0.0000 0.2141 0.0532 0.0146 0.0000 0.0000 -0.0048 -0.0040 0.0000 0.0000 0.0254 -0.0003 Symmetrie: mz KS: X:C(14) Y:C(3) AX1:C0.139384 AX2:C0.132323 Kappa=1.018207;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6n]#6c[#6c1h]#5c[#5c1h] 4.0458 0.0000 -0.0035 0.0169 0.0000 -0.1505 0.0000 0.0000 0.0383 0.0041 0.0000 0.0118 -0.0005 0.0000 0.0000 0.2048 -0.0748 0.0170 0.0000 0.0000 0.0062 0.0038 0.0000 0.0000 -0.0099 0.0273 Symmetrie: mz KS: X:C(3) Y:C(8) AX1:C0.143040 AX2:C0.139646 Kappa=1.017871;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-5-methyl-4-phenylfuro[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-5-methyl-4-phenylfuro[2.3-b]pyridine !Degree of planarity (1 is planar): 0.998735. 65-C#65c[#5o#6n]#6c[#6c@6c]#5c[#5c1h] 4.0516 0.0000 0.0181 0.0038 0.0000 -0.1451 0.0000 0.0000 -0.0228 -0.0251 0.0000 -0.0051 0.0098 0.0000 0.0000 0.2151 0.0395 0.0178 0.0000 0.0000 -0.0072 -0.0016 0.0000 0.0000 0.0255 -0.0043 Symmetrie: mz KS: X:C(14) Y:C(3) AX1:C0.141549 AX2:C0.133543 Kappa=1.018479;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999998. 65-C#65c[#5o#6n]#6c[#6n1.5n]#5c[#5c1h] 4.0486 0.0000 0.0237 -0.0007 0.0000 -0.1232 0.0000 0.0000 -0.0164 -0.0149 0.0000 0.0003 0.0104 0.0000 0.0000 0.2141 0.0346 0.0199 0.0000 0.0000 -0.0051 0.0037 0.0000 0.0000 0.0281 0.0016 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.145432 AX2:C0.132404 Kappa=1.020619;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6n]#6c[#6n1h]#5c[#5c1h] 4.0506 0.0000 0.0052 0.0146 0.0000 -0.1566 0.0000 0.0000 0.0429 0.0032 0.0000 0.0169 -0.0008 0.0000 0.0000 0.1997 -0.0885 0.0165 0.0000 0.0000 0.0050 0.0063 0.0000 0.0000 -0.0036 0.0293 Symmetrie: mz KS: X:C(6) Y:C(1) AX1:C0.148257 AX2:C0.135860 Kappa=1.019063;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[2.3-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5o#6n]#6c[2o#6n]#5c[#5c1h] 4.0615 0.0000 0.0254 -0.0079 0.0000 -0.1040 0.0000 0.0000 -0.0147 -0.0116 0.0000 0.0111 0.0011 0.0000 0.0000 0.2104 0.0545 0.0235 0.0000 0.0000 -0.0001 0.0096 0.0000 0.0000 0.0283 -0.0082 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.178234 AX2:C0.097381 Kappa=1.019826;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-benzothiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-benzothiophene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5s#6c]#6c[#6c1h]#5c[#5c1c] 4.0280 0.0000 0.0062 0.0050 0.0000 -0.1599 0.0000 0.0000 0.0290 0.0069 0.0000 0.0078 0.0025 0.0000 0.0000 0.2249 -0.0384 0.0185 0.0000 0.0000 0.0004 -0.0004 0.0000 0.0000 -0.0104 0.0177 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.136847 AX2:C0.126877 Kappa=1.014404;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[b]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothiophene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#5s#6c]#6c[#6c1h]#5c[#5c1h] 4.0265 0.0000 0.0068 0.0041 0.0000 -0.1644 0.0000 0.0000 0.0320 0.0091 0.0000 0.0075 0.0030 0.0000 0.0000 0.2263 -0.0408 0.0169 0.0000 0.0000 0.0013 0.0008 0.0000 0.0000 -0.0114 0.0178 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.136429 AX2:C0.125581 Kappa=1.014214;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta[a]indene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta[a]indene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#55c[#55c#5c]#6c[#6c1h] 4.0182 0.0000 0.0182 0.0265 0.0000 -0.1732 0.0000 0.0000 0.0434 -0.0068 0.0000 0.0265 0.0092 0.0000 0.0000 0.2227 -0.0435 0.0117 0.0000 0.0000 -0.0005 -0.0029 0.0000 0.0000 -0.0085 0.0244 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.161421 AX2:C0.115076 Kappa=1.018511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/s-indacene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: s-indacene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#65c1h]#5c[#5c1h] 4.0618 0.0000 0.0093 -0.0119 0.0000 -0.1435 0.0000 0.0000 0.0275 -0.0123 0.0000 0.0169 0.0093 0.0000 0.0000 0.2128 0.0673 0.0133 0.0000 0.0000 0.0020 0.0042 0.0000 0.0000 -0.0038 -0.0237 Symmetrie: mz KS: X:C(2) Y:C(12) AX1:C0.143348 AX2:C0.126260 Kappa=1.018816;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:20 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.999859. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[#5c1h] 4.0655 0.0000 0.0266 -0.0034 0.0000 -0.1622 0.0000 0.0000 0.0414 -0.0340 0.0000 0.0158 0.0214 0.0000 0.0000 0.1995 0.1009 0.0083 0.0000 0.0000 0.0169 0.0054 0.0000 0.0000 0.0065 -0.0316 Symmetrie: mz KS: X:C(10) Y:C(8) AX1:C0.152000 AX2:C0.133154 Kappa=1.015798;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:20 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoindole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoindole !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[#5n1h] 4.0078 0.0000 0.0147 -0.0225 0.0000 -0.1507 0.0000 0.0000 -0.0239 -0.0127 0.0000 -0.0105 -0.0066 0.0000 0.0000 0.2081 0.0535 0.0152 0.0000 0.0000 0.0001 0.0076 0.0000 0.0000 0.0349 -0.0173 Symmetrie: mz KS: X:C(3) Y:C(4) AX2:C0.121498 AX1:C0.092628 Kappa=1.022097;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobenzofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobenzofuran !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[#5o1h] 4.0568 0.0000 0.0146 -0.0058 0.0000 -0.1582 0.0000 0.0000 0.0226 -0.0331 0.0000 0.0181 0.0084 0.0000 0.0000 0.1941 0.1103 0.0143 0.0000 0.0000 0.0044 0.0029 0.0000 0.0000 0.0104 -0.0251 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.168508 AX2:C0.115193 Kappa=1.017627;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzo[c]thiophene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzo[c]thiophene !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[#5s1h] 4.0184 0.0000 0.0046 -0.0057 0.0000 -0.1634 0.0000 0.0000 0.0105 -0.0250 0.0000 0.0153 0.0048 0.0000 0.0000 0.2194 0.0646 0.0155 0.0000 0.0000 0.0068 0.0007 0.0000 0.0000 0.0024 -0.0263 Symmetrie: mz KS: X:C(2) Y:C(9) AX1:C0.154932 AX2:C0.114519 Kappa=1.014838;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydrazono-1H-indene-1.2(3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydrazono-1H-indene-1.2(3H)-dione !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[1.5n#5c] 4.0277 0.0000 0.0015 0.0263 0.0000 -0.1931 0.0000 0.0000 0.0286 -0.0143 0.0000 0.0167 0.0114 0.0000 0.0000 0.2280 -0.0318 0.0089 0.0000 0.0000 0.0066 -0.0055 0.0000 0.0000 -0.0067 0.0122 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.149252 AX2:C0.131094 Kappa=1.020977;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydrazono-1H-indene-1.2(3H)-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydrazono-1H-indene-1.2(3H)-dione !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[2o#5c] 4.0590 0.0000 -0.0009 0.0130 0.0000 -0.1597 0.0000 0.0000 0.0319 -0.0114 0.0000 0.0088 0.0096 0.0000 0.0000 0.2181 -0.0192 0.0179 0.0000 0.0000 0.0025 -0.0131 0.0000 0.0000 -0.0084 0.0113 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.149077 AX2:C0.131094 Kappa=1.020977;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoindoline-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoindoline-1.3-dione !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6c#5c]#6c[#6c1h]#5c[2o#5n] 4.0479 0.0000 0.0085 0.0325 0.0000 -0.1681 0.0000 0.0000 0.0407 -0.0285 0.0000 0.0182 0.0111 0.0000 0.0000 0.2188 -0.0293 0.0182 0.0000 0.0000 0.0053 -0.0151 0.0000 0.0000 -0.0058 0.0144 Symmetrie: mz KS: X:C(5) Y:C(9) AX1:C0.157546 AX2:C0.148589 Kappa=1.018771;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenyl-2H-cyclopenta[c]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenyl-2H-cyclopenta[c]pyridine !Degree of planarity (1 is planar): 0.999996. 65-C#65c[#6c#5c]#6c[#6n1h]#5c[#5c1h] 4.0544 0.0000 -0.0079 0.0052 0.0000 -0.1594 0.0000 0.0000 0.0279 -0.0291 0.0000 0.0246 0.0173 0.0000 0.0000 0.2160 0.0573 0.0105 0.0000 0.0000 -0.0027 -0.0081 0.0000 0.0000 -0.0022 -0.0298 Symmetrie: mz KS: X:C(14) Y:C(12) AX1:C0.173864 AX2:C0.120674 Kappa=1.017872;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3H-cyclopenta[d]pyrimidin-4-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3H-cyclopenta[d]pyrimidin-4-amine !Degree of planarity (1 is planar): 0.999924. 65-C#65c[#6n#5c]#6c[#6n1.5n]#5c[#5c1h] 4.0611 0.0000 -0.0257 -0.0008 0.0000 -0.1301 0.0000 0.0000 0.0091 -0.0228 0.0000 0.0204 0.0143 0.0000 0.0000 0.2083 0.0598 0.0160 0.0000 0.0000 -0.0095 -0.0112 0.0000 0.0000 -0.0025 -0.0185 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.168660 AX2:C0.120670 Kappa=1.018698;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5c]#6c[#6n1h]#5c[#5c1h] 4.0435 0.0000 0.0023 0.0101 0.0000 -0.1459 0.0000 0.0000 0.0394 -0.0218 0.0000 0.0325 0.0127 0.0000 0.0000 0.2150 0.0572 0.0146 0.0000 0.0000 0.0011 -0.0048 0.0000 0.0000 -0.0114 -0.0206 Symmetrie: mz KS: X:C(11) Y:C(9) AX1:C0.188669 AX2:C0.099103 Kappa=1.017888;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-fluoro-1H-pyrrolo[2.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-fluoro-1H-pyrrolo[2.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5n]#6c[#6c1h]#5c[#5c1h] 4.0643 0.0000 -0.0068 0.0104 0.0000 -0.1494 0.0000 0.0000 0.0368 0.0166 0.0000 0.0126 -0.0045 0.0000 0.0000 0.2112 -0.0737 0.0150 0.0000 0.0000 0.0014 0.0097 0.0000 0.0000 -0.0086 0.0393 Symmetrie: mz KS: X:C(9) Y:C(4) AX1:C0.141714 AX2:C0.122727 Kappa=1.017318;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5n]#6c[#6c1h]#5c[#5n1h] 4.0742 0.0000 -0.0087 0.0091 0.0000 -0.1546 0.0000 0.0000 0.0396 0.0113 0.0000 0.0117 -0.0061 0.0000 0.0000 0.2185 -0.0686 0.0165 0.0000 0.0000 0.0020 0.0061 0.0000 0.0000 -0.0141 0.0352 Symmetrie: mz KS: X:C(15) Y:C(11) AX1:C0.144862 AX2:C0.124514 Kappa=1.018967;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 0.995572. 65-C#65c[#6n#5n]#6c[#6c@6c]#5c[#5n1c] 4.0525 0.0000 -0.0062 0.0094 0.0000 -0.1355 0.0000 0.0000 0.0379 0.0060 0.0000 0.0075 -0.0061 0.0000 0.0000 0.2042 -0.0676 0.0188 0.0000 0.0000 0.0022 0.0050 0.0000 0.0000 -0.0047 0.0251 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.131035 AX2:C0.122238 Kappa=1.019268;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7H-pyrrolo[2.3-d]pyrimidine-2.4-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7H-pyrrolo[2.3-d]pyrimidine-2.4-diamine !Degree of planarity (1 is planar): 0.999927. 65-C#65c[#6n#5n]#6c[#6n1.5n]#5c[#5c1h] 4.0729 0.0000 0.0220 -0.0112 0.0000 -0.1060 0.0000 0.0000 -0.0211 -0.0070 0.0000 -0.0027 0.0080 0.0000 0.0000 0.2127 0.0224 0.0208 0.0000 0.0000 -0.0021 0.0102 0.0000 0.0000 0.0330 0.0009 Symmetrie: mz KS: X:C(10) Y:C(4) AX1:C0.133810 AX2:C0.131351 Kappa=1.018585;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5n]#6c[#6n1h]#5c[#5c1h] 4.0532 0.0000 -0.0016 0.0059 0.0000 -0.1530 0.0000 0.0000 0.0414 0.0092 0.0000 0.0157 -0.0045 0.0000 0.0000 0.2036 -0.0887 0.0172 0.0000 0.0000 0.0007 0.0085 0.0000 0.0000 -0.0086 0.0332 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.146735 AX2:C0.122723 Kappa=1.018306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-(1H-pyrazol-4-yl)-7H-pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(1H-pyrazol-4-yl)-7H-pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5n]#6c[#6n@5c]#5c[#5c1h] 4.0468 0.0000 -0.0048 0.0083 0.0000 -0.1407 0.0000 0.0000 0.0374 0.0084 0.0000 0.0104 -0.0026 0.0000 0.0000 0.2018 -0.0810 0.0171 0.0000 0.0000 0.0001 0.0081 0.0000 0.0000 -0.0053 0.0267 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.133208 AX2:C0.122461 Kappa=1.019287;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2,3-d]pyrimidine-2,4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#65c[#6n#5n]#6c[2o#6n]#5c[#5c1h] 4.0354 0.0000 0.0117 0.0204 0.0000 -0.0981 0.0000 0.0000 -0.0231 0.0056 0.0000 0.0085 0.0022 0.0000 0.0000 0.2066 -0.0444 0.0239 0.0000 0.0000 0.0001 -0.0112 0.0000 0.0000 0.0235 0.0091 Symmetrie: mz KS: X:C(11) Y:C(9) AX1:C0.158129 AX2:C0.109887 Kappa=1.019767;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 65-C#65n[#6c#5c]#6c[#6n1h]#5c[#5c1c] 4.0149 0.0000 0.0413 -0.0564 0.0000 -0.1147 0.0000 0.0000 0.0784 0.0765 0.0000 0.0121 -0.0318 0.0000 0.0000 0.2042 -0.0993 0.0184 0.0000 0.0000 0.0179 -0.0015 0.0000 0.0000 0.0068 0.0337 Symmetrie: mz KS: X:C(7) Y:N(4) AX1:C0.143285 AX2:N0.055790 Kappa=1.019040;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 65-C#65n[#6n#5c]#6c[#6n1h]#5c[#5c1h] 3.9775 0.0000 0.0398 0.0579 0.0000 -0.1125 0.0000 0.0000 0.0854 -0.0798 0.0000 0.0126 0.0326 0.0000 0.0000 0.1808 0.1084 0.0184 0.0000 0.0000 0.0206 0.0013 0.0000 0.0000 0.0045 -0.0334 Symmetrie: mz KS: X:C(5) Y:C(6) AX1:C0.146523 AX2:C0.139071 Kappa=1.020759;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 65-C#65n[#6n#5c]#6c[#6n1o]#5c[#5c1c] 3.9730 0.0000 0.0489 -0.0357 0.0000 -0.0828 0.0000 0.0000 0.0834 0.0601 0.0000 0.0160 -0.0282 0.0000 0.0000 0.1814 -0.1085 0.0228 0.0000 0.0000 0.0196 -0.0049 0.0000 0.0000 0.0008 0.0319 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.143154 AX2:N0.058070 Kappa=1.023483;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 65-C#65n[#6n#5c]#6c[#6n1o]#5c[#5c1h] 3.9661 0.0000 0.0504 -0.0344 0.0000 -0.0924 0.0000 0.0000 0.0859 0.0606 0.0000 0.0160 -0.0271 0.0000 0.0000 0.1824 -0.1105 0.0211 0.0000 0.0000 0.0196 -0.0066 0.0000 0.0000 0.0028 0.0360 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.150627 AX2:N0.062258 Kappa=1.023350;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 65-C#665c[#66c#65c]#66c[#66c#6c]#5c[#5c1h] 4.0545 0.0000 0.0288 0.0075 0.0000 -0.1682 0.0000 0.0000 -0.0009 -0.0296 0.0000 -0.0006 0.0123 0.0000 0.0000 0.2256 0.0474 0.0123 0.0000 0.0000 0.0019 -0.0020 0.0000 0.0000 0.0264 0.0000 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.145756 AX2:C0.136812 Kappa=1.018026;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 65-C#665c[#66c#65c]#6c[#6c1h]#5c[#5c1h] 4.0519 0.0000 0.0038 0.0256 0.0000 -0.1769 0.0000 0.0000 0.0378 -0.0096 0.0000 0.0251 -0.0002 0.0000 0.0000 0.2180 -0.0689 0.0113 0.0000 0.0000 0.0047 -0.0011 0.0000 0.0000 -0.0150 0.0322 Symmetrie: mz KS: X:C(11) Y:C(3) AX1:C0.163494 AX2:C0.127874 Kappa=1.017483;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 65-C#66c[#66c#6c]#65c[#5o#6c]#5c[#5n1h] 4.0417 0.0000 0.0155 0.0049 0.0000 -0.1415 0.0000 0.0000 -0.0117 -0.0262 0.0000 0.0028 -0.0006 0.0000 0.0000 0.2092 0.0697 0.0180 0.0000 0.0000 -0.0020 -0.0010 0.0000 0.0000 0.0179 0.0020 Symmetrie: mz KS: X:C(9) Y:C(5) AX1:C0.156899 AX2:C0.115881 Kappa=1.019887;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-3H-imidazo[4.5-b]pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-3H-imidazo[4.5-b]pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1c]#5n[#5c1h]#65c[#5n#6c] 3.9727 0.0000 -0.0473 -0.0527 0.0000 -0.1499 0.0000 0.0000 -0.0116 0.0304 0.0000 -0.0001 -0.0147 0.0000 0.0000 0.2660 0.0412 0.0222 0.0000 0.0000 -0.0138 0.0017 0.0000 0.0000 -0.0259 0.0071 Symmetrie: mz KS: X:N(2) Y:N(8) AX1:N0.119383 AX2:N0.107323 Kappa=1.025939;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrolo[2.3-d]pyrimidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrolo[2.3-d]pyrimidin-2-one !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1c]#5n[#5c1h]#65c[#6c#5c] 4.0059 0.0000 -0.0369 -0.0645 0.0000 -0.1594 0.0000 0.0000 0.0004 0.0410 0.0000 -0.0076 -0.0151 0.0000 0.0000 0.2782 0.0292 0.0180 0.0000 0.0000 -0.0131 0.0049 0.0000 0.0000 -0.0216 -0.0062 Symmetrie: mz KS: X:N(8) Y:N(2) AX1:N0.113043 AX2:N0.107697 Kappa=1.025345;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methyl-1H-imidazo[4.5-b]pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methyl-1H-imidazo[4.5-b]pyridinium_cation !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1c]#5n[#5c]#65c[#5n#6c] 3.9393 0.0000 -0.0751 -0.0081 0.0000 -0.1570 0.0000 0.0000 -0.0173 -0.0182 0.0000 -0.0017 -0.0108 0.0000 0.0000 0.2603 0.0424 0.0228 0.0000 0.0000 -0.0079 -0.0005 0.0000 0.0000 -0.0070 0.0032 Symmetrie: mz KS: X:N(2) Y:N(8) AX1:N0.112673 AX2:N0.112311 Kappa=1.026741;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.3-dimethyl-1H-cyclopenta[d]pyrimidin-2(3H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1c]#65c[#6c#5c]#5c[#5c1h] 4.0552 0.0000 0.0614 -0.0483 0.0000 -0.1402 0.0000 0.0000 0.0548 0.0301 0.0000 0.0423 -0.0005 0.0000 0.0000 0.2226 0.0984 0.0152 0.0000 0.0000 0.0229 0.0112 0.0000 0.0000 -0.0192 -0.0342 Symmetrie: mz KS: X:C(7) Y:N(4) AX1:C0.172862 AX2:N0.079608 Kappa=1.018273;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-purine-2.6.8(3H.7H.9H)-trione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-purine-2.6.8(3H.7H.9H)-trione !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1h]#5n[#5c1h]#65c[#5n#6c] 4.0362 0.0000 0.0752 0.0016 0.0000 -0.1560 0.0000 0.0000 0.0413 -0.0037 0.0000 0.0339 0.0037 0.0000 0.0000 0.2684 0.0743 0.0145 0.0000 0.0000 0.0160 0.0093 0.0000 0.0000 -0.0049 -0.0074 Symmetrie: mz KS: X:C(5) Y:N(7) AX1:C0.179123 AX2:N0.099619 Kappa=1.019203;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2,3-d]pyrimidine-2,4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1h]#5n[#5c1h]#65c[#6c#5c] 4.0714 0.0000 -0.0230 -0.0780 0.0000 -0.1446 0.0000 0.0000 -0.0370 0.0275 0.0000 -0.0049 -0.0275 0.0000 0.0000 0.2709 0.0853 0.0127 0.0000 0.0000 -0.0066 0.0231 0.0000 0.0000 0.0060 -0.0020 Symmetrie: mz KS: X:N(10) Y:N(4) AX1:N0.109400 AX2:N0.092512 Kappa=1.017101;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1h]#65c[#5n#6c]#5c[#5c1h] 4.0747 0.0000 -0.0654 0.0212 0.0000 -0.1553 0.0000 0.0000 -0.0308 0.0101 0.0000 -0.0308 -0.0006 0.0000 0.0000 0.2512 -0.0529 0.0115 0.0000 0.0000 -0.0122 0.0018 0.0000 0.0000 0.0140 0.0251 Symmetrie: mz KS: X:N(4) Y:C(7) AX2:C0.156655 AX1:N0.083574 Kappa=1.014873;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylfuro[3.2-d]pyrimidine-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylfuro[3.2-d]pyrimidine-2.4-dione !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c1h]#65c[#5o#6c]#5c[#5c1h] 4.0537 0.0000 -0.0572 0.0339 0.0000 -0.1673 0.0000 0.0000 -0.0280 0.0022 0.0000 -0.0300 0.0075 0.0000 0.0000 0.2483 -0.0603 0.0142 0.0000 0.0000 -0.0048 -0.0034 0.0000 0.0000 0.0168 0.0127 Symmetrie: mz KS: X:N(8) Y:C(3) AX2:C0.174916 AX1:N0.094464 Kappa=1.017768;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-imidazo[4.5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5c1c]#65c[#5n#6c] 4.0150 0.0000 0.0112 -0.0634 0.0000 -0.1506 0.0000 0.0000 0.0526 0.0347 0.0000 0.0042 -0.0149 0.0000 0.0000 0.2707 -0.0067 0.0202 0.0000 0.0000 -0.0021 0.0063 0.0000 0.0000 -0.0274 0.0097 Symmetrie: mz KS: X:N(8) Y:N(17) AX1:N0.139983 AX2:N0.085506 Kappa=1.023649;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/purin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: purin !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5c1h]#65c[#5n#6c] 4.0105 0.0000 0.0122 -0.0730 0.0000 -0.1709 0.0000 0.0000 0.0526 0.0336 0.0000 0.0057 -0.0149 0.0000 0.0000 0.2759 0.0138 0.0199 0.0000 0.0000 -0.0065 0.0030 0.0000 0.0000 -0.0306 -0.0127 Symmetrie: mz KS: X:N(9) Y:N(8) AX1:N0.140247 AX2:N0.091763 Kappa=1.023340;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.3-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.3-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5c1h]#65c[#6c#5c] 4.0124 0.0000 0.0099 -0.0564 0.0000 -0.1693 0.0000 0.0000 0.0458 0.0275 0.0000 0.0050 -0.0132 0.0000 0.0000 0.2764 -0.0013 0.0167 0.0000 0.0000 -0.0083 0.0038 0.0000 0.0000 -0.0263 0.0073 Symmetrie: mz KS: X:N(3) Y:N(7) AX1:N0.137110 AX2:N0.098174 Kappa=1.022054;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/imidazo[4.5-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: imidazo[4,5-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5c]#65c[#5n#6c] 4.0159 0.0000 -0.0062 -0.0284 0.0000 -0.1595 0.0000 0.0000 0.0515 -0.0108 0.0000 0.0035 -0.0109 0.0000 0.0000 0.2757 0.0142 0.0190 0.0000 0.0000 -0.0050 0.0021 0.0000 0.0000 -0.0232 -0.0049 Symmetrie: mz KS: X:N(9) Y:N(7) AX1:N0.132863 AX2:N0.080201 Kappa=1.022513;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-4-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 0.999226. 65-C#6n[#6c]#5n[#5n1h]#65c[#6c#5c] 4.0251 0.0000 0.0029 -0.0495 0.0000 -0.1677 0.0000 0.0000 0.0443 0.0221 0.0000 0.0000 -0.0117 0.0000 0.0000 0.2800 -0.0145 0.0187 0.0000 0.0000 -0.0087 0.0077 0.0000 0.0000 -0.0312 0.0026 Symmetrie: mz KS: X:N(16) Y:N(4) AX1:N0.132375 AX2:N0.108428 Kappa=1.023731;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5n1o]#65c[#5n#6c] 3.9830 0.0000 0.0120 -0.0681 0.0000 -0.1449 0.0000 0.0000 0.0588 0.0480 0.0000 -0.0021 -0.0140 0.0000 0.0000 0.2513 -0.0098 0.0286 0.0000 0.0000 0.0001 0.0133 0.0000 0.0000 -0.0223 0.0060 Symmetrie: mz KS: X:N(9) Y:N(2) AX1:N0.135220 AX2:N0.111226 Kappa=1.027259;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenyl-1H-pyrazolo[3.4-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenyl-1H-pyrazolo[3.4-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#5n[#5n@6c]#65c[#6c#5c] 3.9757 0.0000 0.0123 -0.0591 0.0000 -0.1518 0.0000 0.0000 0.0502 0.0361 0.0000 0.0010 -0.0137 0.0000 0.0000 0.2605 -0.0005 0.0230 0.0000 0.0000 -0.0048 0.0103 0.0000 0.0000 -0.0179 0.0078 Symmetrie: mz KS: X:N(12) Y:N(4) AX1:N0.130850 AX2:N0.085680 Kappa=1.025308;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[3.2-d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[3.2-d]pyrimidine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#65c[#5n#6c]#5c[#5c1h] 4.0002 0.0000 0.0150 -0.0021 0.0000 -0.1754 0.0000 0.0000 -0.0423 -0.0128 0.0000 -0.0012 -0.0100 0.0000 0.0000 0.2465 0.0474 0.0098 0.0000 0.0000 -0.0013 0.0004 0.0000 0.0000 0.0346 0.0061 Symmetrie: mz KS: X:C(1) Y:N(13) AX2:N0.122346 AX1:C0.121950 Kappa=1.019831;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-1H-pyrazolo[4.3-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-1H-pyrazolo[4.3-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#65c[#5n#6c]#5c[#5n1c] 4.0238 0.0000 -0.0095 0.0100 0.0000 -0.1495 0.0000 0.0000 0.0332 0.0194 0.0000 -0.0081 -0.0020 0.0000 0.0000 0.2473 -0.0172 0.0203 0.0000 0.0000 0.0003 0.0009 0.0000 0.0000 -0.0137 0.0128 Symmetrie: mz KS: X:N(9) Y:C(5) AX2:C0.126128 AX1:N0.123401 Kappa=1.021808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-pyrazolo[4.3-d]pyrimidin-7(6H)-one !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#65c[#5n#6c]#5c[#5n1h] 4.0320 0.0000 -0.0347 0.0141 0.0000 -0.1515 0.0000 0.0000 0.0066 0.0214 0.0000 -0.0240 -0.0017 0.0000 0.0000 0.2502 -0.0216 0.0205 0.0000 0.0000 -0.0106 0.0026 0.0000 0.0000 -0.0074 0.0140 Symmetrie: mz KS: X:N(5) Y:C(7) AX2:C0.140884 AX1:N0.090269 Kappa=1.019437;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furo[3.2-b]pyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furo[3.2-b]pyridine !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#65c[#5o#6c]#5c[#5c1h] 4.0038 0.0000 -0.0035 0.0226 0.0000 -0.1681 0.0000 0.0000 0.0375 0.0159 0.0000 -0.0050 0.0009 0.0000 0.0000 0.2471 -0.0229 0.0155 0.0000 0.0000 0.0033 0.0027 0.0000 0.0000 -0.0095 0.0136 Symmetrie: mz KS: X:N(2) Y:C(6) AX2:C0.135462 AX1:N0.126992 Kappa=1.022872;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-3H-cyclopenta[d]pyrimidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-3H-cyclopenta[d]pyrimidine !Degree of planarity (1 is planar): 0.999991. 65-C#6n[#6c]#65c[#6c#5c]#5c[#5c1h] 4.0306 0.0000 -0.0346 0.0132 0.0000 -0.1578 0.0000 0.0000 0.0136 -0.0571 0.0000 -0.0122 0.0285 0.0000 0.0000 0.2431 0.0313 0.0135 0.0000 0.0000 -0.0069 -0.0180 0.0000 0.0000 -0.0024 -0.0288 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.158909 AX1:N0.110272 Kappa=1.019339;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6H-pyrrolo[3.4-b]pyrazine-5.7-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6H-pyrrolo[3.4-b]pyrazine-5.7-dione !Degree of planarity (1 is planar): 1.000000. 65-C#6n[#6c]#65c[#6n#5c]#5c[2o#5n] 3.9988 0.0000 -0.0041 0.0441 0.0000 -0.1819 0.0000 0.0000 0.0399 -0.0164 0.0000 0.0005 0.0146 0.0000 0.0000 0.2511 0.0009 0.0231 0.0000 0.0000 0.0039 -0.0133 0.0000 0.0000 0.0008 0.0102 Symmetrie: mz KS: X:N(6) Y:C(10) AX2:C0.150099 AX1:N0.140972 Kappa=1.025618;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 1.000000. 65-C#75c[#75c#7c]#65c[#5o#6c]#6c[#6c1h] 4.0486 0.0000 0.0026 0.0155 0.0000 -0.1604 0.0000 0.0000 0.0412 0.0018 0.0000 0.0112 0.0007 0.0000 0.0000 0.2111 -0.0622 0.0140 0.0000 0.0000 0.0050 0.0016 0.0000 0.0000 -0.0089 0.0227 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.140960 AX2:C0.136217 Kappa=1.017732;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylpyrrolo[1.2-a]pyrazin-7-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazin-4-ol !Degree of planarity (1 is planar): 1.000000. 65-N#65c[#6c#5c]#6c[#6c1h]#5c[#5c1h] 5.1143 0.0000 0.0107 -0.0112 0.0000 -0.0611 0.0000 0.0000 0.0113 -0.0209 0.0000 0.0007 0.0124 0.0000 0.0000 0.2120 0.0824 0.0059 0.0000 0.0000 0.0093 0.0060 0.0000 0.0000 0.0049 -0.0154 Symmetrie: mz KS: X:C(9) Y:C(3) AX1:C0.099321 AX2:C0.093861 Kappa=1.002474;=0.863012;=0.863012;=0.863012;=0.863012;=0.863012; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrolo[2.1-f][1.2.4]triazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrolo[2.1-f][1.2.4]triazine !Degree of planarity (1 is planar): 1.000000. 65-N#6n[#6c]#65c[#6c#5c]#5c[#5c1h] 5.1264 0.0000 -0.0538 -0.0017 0.0000 -0.0539 0.0000 0.0000 -0.0158 -0.0315 0.0000 -0.0134 0.0148 0.0000 0.0000 0.2664 0.0032 0.0094 0.0000 0.0000 -0.0083 -0.0097 0.0000 0.0000 -0.0177 -0.0285 Symmetrie: mz KS: X:N(9) Y:C(2) AX1:N0.127648 AX2:C0.113192 Kappa=1.002057;=0.851311;=0.851311;=0.851311;=0.851311;=0.851311; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 66-C#665c[#65c#65c]#6c[#66c1h]#6c[#6c1h] 4.0246 0.0000 -0.0004 0.0155 0.0000 -0.1817 0.0000 0.0000 0.0086 -0.0001 0.0000 0.0095 -0.0019 0.0000 0.0000 0.2303 -0.0465 0.0120 0.0000 0.0000 0.0016 -0.0020 0.0000 0.0000 -0.0094 0.0193 Symmetrie: mz KS: X:C(16) Y:C(8) AX1:C0.138741 AX2:C0.138481 Kappa=1.018841;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 66-C#665c[#65c#65c]#6c[#6c1h]#6c[#6c1h] 4.0456 0.0000 0.0000 0.0000 0.0183 0.0893 0.0000 0.0000 -0.1512 0.0000 0.2057 0.0000 0.0000 0.1503 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0105 0.0000 0.0000 0.0000 0.0108 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:C(4) AX1:C0.147897 AX2:C0.117518 Kappa=1.017392;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perylene !Degree of planarity (1 is planar): 1.000000. 66-C#666c[#666c#66c]#6c[#6c1h]#6c[#6c1h] 4.0422 0.0000 0.0076 0.0075 0.0000 -0.1796 0.0000 0.0000 0.0144 0.0032 0.0000 0.0099 0.0027 0.0000 0.0000 0.2355 -0.0146 0.0109 0.0000 0.0000 0.0051 -0.0021 0.0000 0.0000 -0.0125 0.0135 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.140350 AX2:C0.116269 Kappa=1.017488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 66-C#666c[#66c#66c]#6c[#6c1h]#6c[#6c1h] 4.0330 0.0000 0.0000 0.0000 0.0163 0.1147 0.0000 0.0000 -0.1402 0.0000 0.1951 0.0000 0.0000 0.1644 0.0000 0.0000 0.0000 -0.0132 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0000 0.0123 0.0000 Symmetrie: mm2 KS: Z:C(14) Y:C(6) AX1:C0.152230 AX2:C0.112034 Kappa=1.017188;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenalen_N/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenalene_N !Degree of planarity (1 is planar): 1.000000. 66-C#666n[#66c#66c]#6c[#6c1h]#6c[#6c1h] 3.9537 0.0000 0.0000 0.0000 -0.0859 -0.0069 0.0000 0.0000 -0.1892 0.0000 0.2200 0.0000 0.0000 0.1334 0.0000 0.0000 0.0000 0.0286 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 0.0030 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(3) AX2:C0.133168 AX1:N0.055228 Kappa=1.018709;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#65c#6c]#6c[#66c1h]#6c[#6c1h] 4.0199 0.0000 0.0000 0.0000 0.0116 0.0968 0.0000 0.0000 -0.1367 0.0000 0.1936 0.0000 0.0000 0.1561 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0000 0.0088 0.0000 Symmetrie: mm2 KS: Z:C(16) Y:C(2) AX1:C0.135608 AX2:C0.113410 Kappa=1.018841;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#65c#6c]#6c[#6c1h]#6c[#6c1h] 4.0259 0.0000 0.0000 0.0000 0.0000 -0.1689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2297 0.0000 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(3) Y:C(5) AX1:C0.126922 AX2:C0.111501 Kappa=1.017686;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-benzphenanthrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-benzphenanthrene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#66c#6c]#66c[#66c#6c]#6c[#6c1h] 4.0163 0.0000 0.0000 0.0000 -0.0000 -0.1671 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2270 0.0000 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: unbekannt 36734208 10 001 10000 1000010 100000000 KS: X:C(10) Y:C(8) AX1:C0.127516 AX2:C0.113011 Kappa=1.019942;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9.10-phenanthrenedione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9.10-phenanthrenedione !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#66c#6c]#66c[#6c#6c]#6c[#6c1h] 3.9685 0.0000 0.0000 0.0000 0.0000 -0.1746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2119 0.0000 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(4) Y:C(3) AX1:C0.139432 AX2:C0.129540 Kappa=1.021315;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-benzphenanthrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-benzphenanthrene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#66c#6c]#6c[#6c1h]#6c[#6c1h] 4.0095 0.0000 0.0000 0.0000 -0.0002 -0.1732 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.2272 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: unbekannt 36734208 10 001 10000 1000010 100000000 KS: X:C(6) Y:C(4) AX1:C0.128165 AX2:C0.117329 Kappa=1.020559;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9.10-phenanthrenedione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9.10-phenanthrenedione !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#66c#6c]#6c[2o#6c]#6c[#6c1h] 4.1189 0.0000 0.0127 0.0214 0.0000 -0.1605 0.0000 0.0000 0.0147 -0.0204 0.0000 0.0071 0.0123 0.0000 0.0000 0.2374 0.0152 0.0175 0.0000 0.0000 0.0067 -0.0116 0.0000 0.0000 0.0039 0.0142 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.142103 AX2:C0.129540 Kappa=1.013334;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphto[1.2-d]isoxazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphto[1.2-d]isoxazole !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#65c[#65c#5c]#6c[#6c1h] 4.0204 0.0000 0.0076 -0.0141 0.0000 -0.1727 0.0000 0.0000 0.0177 0.0006 0.0000 0.0071 -0.0056 0.0000 0.0000 0.2321 0.0209 0.0128 0.0000 0.0000 -0.0012 0.0044 0.0000 0.0000 -0.0052 -0.0104 Symmetrie: mz KS: X:C(6) Y:C(10) AX1:C0.130903 AX2:C0.115881 Kappa=1.018430;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#65c[#665c#5c]#6c[#6c1h] 4.0152 0.0000 0.0072 0.0050 0.0000 -0.1795 0.0000 0.0000 0.0148 -0.0156 0.0000 0.0066 0.0009 0.0000 0.0000 0.2306 0.0343 0.0117 0.0000 0.0000 0.0027 0.0020 0.0000 0.0000 -0.0099 -0.0098 Symmetrie: mz KS: X:C(7) Y:C(5) AX1:C0.136812 AX2:C0.118103 Kappa=1.018841;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anthracene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anthracene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#66c1h]#6c[#6c1h] 4.0420 0.0000 0.0106 -0.0007 0.0000 -0.1785 0.0000 0.0000 0.0163 0.0106 0.0000 0.0115 -0.0023 0.0000 0.0000 0.2330 -0.0134 0.0116 0.0000 0.0000 0.0036 0.0007 0.0000 0.0000 -0.0071 0.0124 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.144474 AX2:C0.099376 Kappa=1.017064;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anthracen-10-ylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anthracen-10-ylphosphine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#66c1p]#6c[#6c1h] 4.0061 0.0000 0.0042 -0.0013 0.0000 -0.1752 0.0000 0.0000 0.0117 0.0131 0.0000 0.0101 -0.0046 0.0000 0.0000 0.2302 -0.0178 0.0151 0.0000 0.0000 0.0017 -0.0012 0.0000 0.0000 -0.0050 0.0067 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.125107 AX2:C0.095876 Kappa=1.016068;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/10-phenylanthracene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 10-phenylanthracene !Degree of planarity (1 is planar): 0.999905. 66-C#66c[#6c#6c]#6c[#66c@6c]#6c[#6c1h] 4.0608 0.0000 0.0000 0.0000 0.0057 0.0953 0.0000 0.0000 -0.1345 0.0000 0.1919 0.0000 0.0000 0.1557 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0127 0.0000 0.0000 0.0000 0.0089 0.0000 Symmetrie: mm2 KS: Z:C(7) Y:C(5) AX1:C0.131482 AX2:C0.111245 Kappa=1.016189;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:21 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-anthracen-10-yl-pyridin-2-1H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-anthracen-10-yl-pyridin-2-1H-one !Degree of planarity (1 is planar): 0.999992. 66-C#66c[#6c#6c]#6c[#66c@6n]#6c[#6c1h] 3.9862 0.0000 0.0000 0.0000 0.0000 -0.1721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2232 0.0000 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(8) Y:C(14) AX1:C0.139544 AX2:C0.113996 Kappa=1.022752;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:21 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-dimethylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-dimethylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1c]#6c[#6c1c] 4.0250 0.0000 0.0000 0.0000 0.0027 0.0698 0.0000 0.0000 -0.1326 0.0000 0.1949 0.0000 0.0000 0.1419 0.0000 0.0000 0.0000 0.0115 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0091 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:C(2) AX1:C0.098655 AX2:C0.098627 Kappa=1.017021;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1c]#6c[#6c1h] 4.0400 0.0000 -0.0016 0.0000 0.0000 -0.1687 0.0000 0.0000 0.0022 0.0081 0.0000 0.0009 -0.0007 0.0000 0.0000 0.2315 -0.0133 0.0125 0.0000 0.0000 0.0004 0.0012 0.0000 0.0000 -0.0086 0.0091 Symmetrie: mz KS: X:C(1) Y:C(5) AX1:C0.110554 AX2:C0.109522 Kappa=1.017327;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1c] 3.9743 0.0000 -0.0176 -0.0028 0.0000 -0.1472 0.0000 0.0000 -0.0051 -0.0188 0.0000 -0.0039 0.0003 0.0000 0.0000 0.2145 0.0470 0.0182 0.0000 0.0000 -0.0050 0.0004 0.0000 0.0000 -0.0029 -0.0094 Symmetrie: mz KS: X:C(2) Y:C(8) AX1:C0.108539 AX2:C0.100500 Kappa=1.017834;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-dichloronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-dichloronaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1cl] 3.9202 0.0000 -0.0069 -0.0161 0.0000 -0.1397 0.0000 0.0000 0.0073 -0.0095 0.0000 -0.0012 -0.0033 0.0000 0.0000 0.2087 0.0498 0.0216 0.0000 0.0000 -0.0047 0.0049 0.0000 0.0000 -0.0006 -0.0072 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.108235 AX2:C0.108221 Kappa=1.021600;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-8-fluoronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-8-fluoronaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1f] 3.9546 0.0000 -0.0099 -0.0116 0.0000 -0.1415 0.0000 0.0000 0.0019 -0.0092 0.0000 -0.0035 -0.0028 0.0000 0.0000 0.2133 0.0377 0.0219 0.0000 0.0000 -0.0013 0.0062 0.0000 0.0000 -0.0007 -0.0079 Symmetrie: mz KS: X:C(2) Y:C(8) AX2:C0.120203 AX1:C0.114203 Kappa=1.021131;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1h] 3.9763 0.0000 0.0051 -0.0118 0.0000 -0.1621 0.0000 0.0000 0.0208 0.0061 0.0000 0.0044 -0.0035 0.0000 0.0000 0.2264 0.0129 0.0175 0.0000 0.0000 0.0015 0.0021 0.0000 0.0000 -0.0099 -0.0059 Symmetrie: mz KS: X:C(9) Y:C(11) AX1:C0.123597 AX2:C0.117626 Kappa=1.018765;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloronaphtalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloronaphtalen-1-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1o] 3.9520 0.0000 -0.0118 -0.0153 0.0000 -0.1341 0.0000 0.0000 0.0034 -0.0079 0.0000 -0.0030 -0.0030 0.0000 0.0000 0.2120 0.0420 0.0210 0.0000 0.0000 -0.0022 0.0058 0.0000 0.0000 -0.0048 -0.0063 Symmetrie: mz KS: X:C(2) Y:C(8) AX1:C0.111660 AX2:C0.108909 Kappa=1.020830;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloronaphthalene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloronaphthalene-1-thiol !Degree of planarity (1 is planar): 0.999994. 66-C#66c[#6c#6c]#6c[#6c1cl]#6c[#6c1s] 3.9543 0.0000 -0.0106 0.0165 0.0000 -0.1428 0.0000 0.0000 0.0035 0.0102 0.0000 -0.0007 0.0000 0.0000 0.0000 0.2112 -0.0537 0.0208 0.0000 0.0000 -0.0042 -0.0012 0.0000 0.0000 0.0016 0.0105 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.108184 AX2:C0.093668 Kappa=1.018075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-8-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-8-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1f]#6c[#6c1c] 4.0215 0.0000 -0.0127 -0.0034 0.0000 -0.1512 0.0000 0.0000 -0.0077 -0.0110 0.0000 -0.0025 0.0010 0.0000 0.0000 0.2184 0.0398 0.0167 0.0000 0.0000 -0.0054 -0.0030 0.0000 0.0000 -0.0036 -0.0070 Symmetrie: mz KS: X:C(2) Y:C(8) AX1:C0.121958 AX2:C0.107242 Kappa=1.018890;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-difluoronaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-difluoronaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1f]#6c[#6c1f] 3.9877 0.0000 -0.0028 -0.0115 0.0000 -0.1426 0.0000 0.0000 -0.0008 -0.0045 0.0000 -0.0031 -0.0039 0.0000 0.0000 0.2126 0.0348 0.0191 0.0000 0.0000 -0.0016 0.0040 0.0000 0.0000 0.0018 -0.0065 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.124030 AX2:C0.124017 Kappa=1.023251;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-fluoro-2-methylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-fluoro-2-methylnaphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1f]#6c[#6c1h] 3.9933 0.0000 0.0042 -0.0084 0.0000 -0.1604 0.0000 0.0000 0.0162 0.0064 0.0000 0.0031 -0.0038 0.0000 0.0000 0.2257 0.0031 0.0177 0.0000 0.0000 0.0025 0.0035 0.0000 0.0000 -0.0124 -0.0060 Symmetrie: mz KS: X:C(9) Y:C(11) AX2:C0.129249 AX1:C0.124203 Kappa=1.021420;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoronaphtalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoronaphtalen-1-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1f]#6c[#6c1o] 3.9861 0.0000 -0.0048 -0.0148 0.0000 -0.1353 0.0000 0.0000 0.0010 -0.0032 0.0000 -0.0024 -0.0042 0.0000 0.0000 0.2125 0.0397 0.0182 0.0000 0.0000 -0.0023 0.0036 0.0000 0.0000 -0.0022 -0.0044 Symmetrie: mz KS: X:C(2) Y:C(8) AX1:C0.122548 AX2:C0.113534 Kappa=1.022927;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1h]#6c[#6c1h] 4.0399 0.0000 0.0000 0.0000 0.0012 0.0786 0.0000 0.0000 -0.1535 0.0000 0.2029 0.0000 0.0000 0.1461 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0091 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:C(2) AX2:C0.123249 AX1:C0.111044 Kappa=1.016910;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylnaphthalen-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methylnaphthalen-1-amine !Degree of planarity (1 is planar): 0.999890. 66-C#66c[#6c#6c]#6c[#6c1n]#6c[#6c1c] 4.0323 0.0000 0.0013 0.0133 0.0000 -0.1410 0.0000 0.0000 0.0081 -0.0028 0.0000 0.0019 0.0005 0.0000 0.0000 0.2195 -0.0312 0.0158 0.0000 0.0000 0.0011 -0.0024 0.0000 0.0000 -0.0056 0.0064 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.101617 AX2:C0.099809 Kappa=1.017146;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-amine !Degree of planarity (1 is planar): 0.999963. 66-C#66c[#6c#6c]#6c[#6c1n]#6c[#6c1h] 4.0348 0.0000 0.0017 0.0117 0.0000 -0.1513 0.0000 0.0000 0.0110 -0.0053 0.0000 0.0024 0.0025 0.0000 0.0000 0.2246 -0.0125 0.0153 0.0000 0.0000 -0.0002 -0.0039 0.0000 0.0000 -0.0098 0.0054 Symmetrie: mz KS: X:C(10) Y:C(6) AX1:C0.123833 AX2:C0.109845 Kappa=1.017857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylnaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methylnaphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1o]#6c[#6c1c] 4.0009 0.0000 -0.0141 -0.0049 0.0000 -0.1429 0.0000 0.0000 -0.0079 -0.0117 0.0000 -0.0027 -0.0002 0.0000 0.0000 0.2169 0.0310 0.0157 0.0000 0.0000 -0.0060 -0.0013 0.0000 0.0000 -0.0008 -0.0056 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.110464 AX2:C0.104704 Kappa=1.020438;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalen-1-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1o]#6c[#6c1h] 4.0171 0.0000 0.0065 -0.0161 0.0000 -0.1561 0.0000 0.0000 0.0145 0.0059 0.0000 0.0017 -0.0019 0.0000 0.0000 0.2233 0.0110 0.0164 0.0000 0.0000 0.0015 0.0054 0.0000 0.0000 -0.0031 -0.0086 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.125070 AX2:C0.117489 Kappa=1.019661;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-aminonaphthalen-1-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-aminonaphthalen-1-ol !Degree of planarity (1 is planar): 0.999969. 66-C#66c[#6c#6c]#6c[#6c1o]#6c[#6c1n] 3.9972 0.0000 -0.0106 0.0144 0.0000 -0.1237 0.0000 0.0000 -0.0039 0.0022 0.0000 -0.0015 0.0041 0.0000 0.0000 0.2121 -0.0310 0.0173 0.0000 0.0000 -0.0053 -0.0030 0.0000 0.0000 -0.0053 0.0030 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.114457 AX2:C0.102338 Kappa=1.021530;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1.8-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1.8-diol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1o]#6c[#6c1o] 4.0089 0.0000 -0.0143 -0.0095 0.0000 -0.1303 0.0000 0.0000 0.0040 0.0030 0.0000 -0.0016 -0.0036 0.0000 0.0000 0.2137 0.0416 0.0182 0.0000 0.0000 -0.0056 0.0032 0.0000 0.0000 -0.0019 -0.0070 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.117143 AX2:C0.110133 Kappa=1.021550;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoronaphthalene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoronaphthalene-1-thiol !Degree of planarity (1 is planar): 0.999999. 66-C#66c[#6c#6c]#6c[#6c1s]#6c[#6c1f] 3.9951 0.0000 -0.0042 0.0185 0.0000 -0.1411 0.0000 0.0000 0.0028 0.0059 0.0000 -0.0011 0.0010 0.0000 0.0000 0.2149 -0.0474 0.0205 0.0000 0.0000 -0.0042 0.0002 0.0000 0.0000 0.0025 0.0138 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.120941 AX2:C0.098987 Kappa=1.017184;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/naphthalene-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: naphthalene-1-thiol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6c1s]#6c[#6c1h] 3.9808 0.0000 0.0052 -0.0122 0.0000 -0.1584 0.0000 0.0000 0.0174 0.0044 0.0000 0.0042 -0.0028 0.0000 0.0000 0.2266 0.0134 0.0175 0.0000 0.0000 -0.0006 0.0042 0.0000 0.0000 -0.0084 -0.0028 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.123423 AX2:C0.111542 Kappa=1.018405;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylnaphthalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylnaphthalene !Degree of planarity (1 is planar): 0.998706. 66-C#66c[#6c#6c]#6c[#6c@6c]#6c[#6c1h] 4.0326 0.0000 0.0000 0.0000 -0.0017 0.0950 0.0000 0.0000 -0.1387 0.0000 0.2008 0.0000 0.0000 0.1497 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 -0.0120 0.0000 0.0000 0.0000 0.0068 0.0000 Symmetrie: -6m2 KS: Z:C(5) Y:C(7) AX1:C0.121150 AX2:C0.108354 Kappa=1.017820;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylisoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylisoquinoline !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6n1c]#6c[#6c1h] 4.0418 0.0000 -0.0014 -0.0017 0.0000 -0.1643 0.0000 0.0000 -0.0026 0.0029 0.0000 -0.0021 0.0004 0.0000 0.0000 0.2305 -0.0005 0.0158 0.0000 0.0000 0.0010 0.0021 0.0000 0.0000 0.0056 -0.0038 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.116050 AX2:C0.107679 Kappa=1.018285;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinoline !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6n1h]#6c[#6c1h] 4.0243 0.0000 -0.0183 0.0023 0.0000 -0.1740 0.0000 0.0000 0.0017 0.0006 0.0000 0.0019 0.0010 0.0000 0.0000 0.2294 0.0121 0.0156 0.0000 0.0000 -0.0004 0.0006 0.0000 0.0000 -0.0312 -0.0087 Symmetrie: mz KS: X:C(8) Y:C(7) AX1:C0.125405 AX2:C0.122041 Kappa=1.021373;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isoquinolin-8-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isoquinolin-8-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[#6n1h]#6c[#6c1o] 4.0255 0.0000 0.0139 0.0173 0.0000 -0.1516 0.0000 0.0000 0.0109 -0.0054 0.0000 0.0029 0.0015 0.0000 0.0000 0.2230 -0.0283 0.0173 0.0000 0.0000 0.0019 -0.0050 0.0000 0.0000 0.0035 0.0126 Symmetrie: mz KS: X:C(4) Y:N(5) AX1:C0.123802 Kappa=1.020740;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylisoquinolin-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylisoquinolin-1(2H)-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6c#6c]#6c[2o#6n]#6c[#6c1h] 4.0426 0.0000 0.0182 0.0190 0.0000 -0.1510 0.0000 0.0000 0.0175 -0.0168 0.0000 0.0057 0.0098 0.0000 0.0000 0.2277 0.0039 0.0193 0.0000 0.0000 0.0035 -0.0103 0.0000 0.0000 0.0034 0.0128 Symmetrie: mz KS: X:C(11) Y:C(7) AX1:C0.138717 AX2:C0.127295 Kappa=1.019043;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenanthridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenanthridine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#66c]#66c[#6c#6c]#6c[#6c1h] 4.0071 0.0000 0.0000 0.0000 0.0000 -0.1671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2289 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(2) Y:C(3) AX1:C0.132569 AX2:C0.120650 Kappa=1.021665;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenanthridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenanthridine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#66c]#6c[#6c1h]#6c[#6c1h] 3.9693 0.0000 0.0000 0.0000 0.0000 -0.1718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2185 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(17) Y:C(4) AX1:C0.133632 AX2:C0.120322 Kappa=1.024360;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#66c1h]#6c[#6c1h] 4.0414 0.0000 0.0057 -0.0019 0.0000 -0.1753 0.0000 0.0000 0.0137 -0.0093 0.0000 0.0113 0.0031 0.0000 0.0000 0.2316 0.0221 0.0140 0.0000 0.0000 0.0018 -0.0020 0.0000 0.0000 -0.0053 -0.0125 Symmetrie: mz KS: X:C(7) Y:C(6) AX1:C0.147697 AX2:C0.115168 Kappa=1.017936;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-methylquinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-methylquinoline !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6c1c]#6c[#6c1h] 4.0401 0.0000 0.0018 -0.0083 0.0000 -0.1659 0.0000 0.0000 0.0062 -0.0034 0.0000 0.0016 0.0018 0.0000 0.0000 0.2282 0.0198 0.0147 0.0000 0.0000 0.0031 0.0000 0.0000 0.0000 -0.0042 -0.0111 Symmetrie: mz KS: X:C(10) Y:C(2) AX1:C0.123163 AX2:C0.114037 Kappa=1.017671;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6c1h]#6c[#6c1h] 4.0344 0.0000 0.0000 0.0000 0.0055 0.0803 0.0000 0.0000 -0.1492 0.0000 0.2022 0.0000 0.0000 0.1461 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0095 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(7) AX2:C0.124087 AX1:C0.112463 Kappa=1.018578;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolin-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolin-5-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6c1o]#6c[#6c1h] 4.0367 0.0000 -0.0053 -0.0119 0.0000 -0.1509 0.0000 0.0000 0.0061 0.0027 0.0000 0.0014 0.0005 0.0000 0.0000 0.2216 0.0268 0.0177 0.0000 0.0000 0.0004 0.0011 0.0000 0.0000 -0.0110 -0.0138 Symmetrie: mz KS: X:C(3) Y:C(10) AX1:C0.127992 AX2:C0.115461 Kappa=1.018863;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4.5-dihydroxyquinolin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4.5-dihydroxyquinolin !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6c1o]#6c[#6c1o] 4.0076 0.0000 -0.0153 -0.0232 0.0000 -0.1280 0.0000 0.0000 -0.0010 -0.0030 0.0000 -0.0015 -0.0028 0.0000 0.0000 0.2152 0.0340 0.0196 0.0000 0.0000 -0.0029 0.0006 0.0000 0.0000 -0.0029 -0.0105 Symmetrie: mz KS: X:C(6) Y:C(10) AX1:C0.116115 AX2:C0.113224 Kappa=1.021395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-amin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-amin !Degree of planarity (1 is planar): 0.999997. 66-C#66c[#6n#6c]#6c[#6n1.5n]#6c[#6c1h] 4.0320 0.0000 0.0066 0.0220 0.0000 -0.1435 0.0000 0.0000 0.0112 -0.0129 0.0000 0.0029 0.0041 0.0000 0.0000 0.2221 -0.0189 0.0181 0.0000 0.0000 0.0025 -0.0060 0.0000 0.0000 -0.0072 0.0089 Symmetrie: mz KS: X:C(7) Y:C(4) AX1:C0.129207 AX2:C0.120535 Kappa=1.019711;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazoline !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6n1h]#6c[#6c1h] 4.0427 0.0000 -0.0025 -0.0013 0.0000 -0.1724 0.0000 0.0000 0.0023 -0.0068 0.0000 0.0026 0.0027 0.0000 0.0000 0.2271 0.0332 0.0160 0.0000 0.0000 -0.0035 -0.0019 0.0000 0.0000 -0.0056 -0.0140 Symmetrie: mz KS: X:C(6) Y:C(7) AX1:C0.126925 AX2:C0.126382 Kappa=1.018531;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-ol !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[#6n1o]#6c[#6c1h] 4.0197 0.0000 0.0104 0.0242 0.0000 -0.1486 0.0000 0.0000 0.0188 -0.0120 0.0000 0.0030 0.0034 0.0000 0.0000 0.2234 -0.0141 0.0184 0.0000 0.0000 0.0062 -0.0078 0.0000 0.0000 -0.0046 0.0108 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.129657 AX2:C0.120256 Kappa=1.020653;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridone !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[2o#66c]#6c[#6c1h] 4.0609 0.0000 0.0164 -0.0036 0.0000 -0.1431 0.0000 0.0000 0.0165 0.0009 0.0000 0.0057 0.0085 0.0000 0.0000 0.2273 -0.0027 0.0188 0.0000 0.0000 0.0069 -0.0061 0.0000 0.0000 0.0073 0.0055 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.137731 AX2:C0.132542 Kappa=1.018867;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxyacridin-9(10H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxyacridin-9(10H)-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[2o#66c]#6c[#6c1o] 4.0491 0.0000 0.0000 0.0000 0.0037 0.0491 0.0000 0.0000 -0.0999 0.0000 0.1846 0.0000 0.0000 0.1453 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0168 0.0000 Symmetrie: mm2 KS: Z:C(6) Y:C(2) AX1:C0.124034 AX2:C0.120864 Kappa=1.019997;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[2o#6c]#6c[#6c1h] 4.0610 0.0000 0.0161 -0.0034 0.0000 -0.1519 0.0000 0.0000 0.0173 0.0032 0.0000 0.0058 0.0088 0.0000 0.0000 0.2249 -0.0034 0.0182 0.0000 0.0000 0.0074 -0.0058 0.0000 0.0000 0.0073 0.0086 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.138591 AX2:C0.133150 Kappa=1.018041;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-aminoquinolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-aminoquinolin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[2o#6c]#6c[1.5n#6c] 4.0579 0.0000 0.0020 -0.0047 0.0000 -0.1128 0.0000 0.0000 -0.0045 0.0027 0.0000 0.0077 0.0019 0.0000 0.0000 0.2177 -0.0124 0.0206 0.0000 0.0000 0.0015 -0.0048 0.0000 0.0000 0.0021 0.0133 Symmetrie: mz KS: X:C(6) Y:C(10) AX1:C0.125682 AX2:C0.108441 Kappa=1.018528;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinazolin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinazolin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6c]#6c[2o#6n]#6c[#6c1h] 4.0567 0.0000 -0.0263 -0.0023 0.0000 -0.1481 0.0000 0.0000 -0.0272 0.0099 0.0000 -0.0126 -0.0007 0.0000 0.0000 0.2227 -0.0030 0.0192 0.0000 0.0000 -0.0129 0.0013 0.0000 0.0000 -0.0108 0.0008 Symmetrie: mz KS: X:C(2) Y:C(6) AX2:C0.127154 AX1:C0.076502 Kappa=1.017695;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphtyridine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6n]#6c[#6c1h]#6c[#6c1h] 3.9772 0.0000 -0.0038 -0.0066 0.0000 -0.1696 0.0000 0.0000 0.0023 -0.0034 0.0000 0.0000 0.0004 0.0000 0.0000 0.2176 0.0204 0.0194 0.0000 0.0000 0.0020 -0.0019 0.0000 0.0000 -0.0094 -0.0141 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.127247 AX2:C0.127204 Kappa=1.024723;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6n#6n]#6c[2o#6c]#6c[#6c1h] 4.0706 0.0000 0.0117 -0.0031 0.0000 -0.1500 0.0000 0.0000 0.0167 0.0053 0.0000 0.0074 0.0081 0.0000 0.0000 0.2261 -0.0146 0.0195 0.0000 0.0000 0.0071 -0.0026 0.0000 0.0000 0.0066 0.0102 Symmetrie: mz KS: X:C(10) Y:C(6) AX1:C0.143394 AX2:C0.134312 Kappa=1.018233;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylpyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylpyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[#6c1c]#6c[#6c1h] 4.0166 0.0000 0.0365 -0.0060 0.0000 -0.1669 0.0000 0.0000 0.0508 0.0070 0.0000 0.0389 -0.0050 0.0000 0.0000 0.2241 -0.0277 0.0123 0.0000 0.0000 0.0192 0.0008 0.0000 0.0000 -0.0190 0.0083 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.182769 AX2:C0.090457 Kappa=1.018740;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[#6c1h]#6c[#6c1h] 4.0179 0.0000 0.0376 0.0056 0.0000 -0.1704 0.0000 0.0000 0.0558 -0.0103 0.0000 0.0404 0.0043 0.0000 0.0000 0.2229 0.0240 0.0111 0.0000 0.0000 0.0201 -0.0012 0.0000 0.0000 -0.0269 -0.0086 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.184687 AX2:C0.090207 Kappa=1.018179;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[#6c1o]#6c[#6c1h] 4.0239 0.0000 0.0136 0.0304 0.0000 -0.1409 0.0000 0.0000 -0.0060 -0.0295 0.0000 0.0039 0.0157 0.0000 0.0000 0.2250 0.0129 0.0167 0.0000 0.0000 0.0009 -0.0115 0.0000 0.0000 0.0169 -0.0017 Symmetrie: mz KS: X:C(4) Y:C(8) AX1:C0.138155 AX2:C0.137898 Kappa=1.020591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-xanthen-9-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-xanthen-9-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[2o#66c]#6c[#6c1h] 4.0657 0.0000 -0.0057 0.0156 0.0000 -0.1485 0.0000 0.0000 -0.0066 -0.0125 0.0000 0.0059 0.0103 0.0000 0.0000 0.2280 -0.0106 0.0193 0.0000 0.0000 0.0020 -0.0102 0.0000 0.0000 0.0018 0.0112 Symmetrie: mz KS: X:C(8) Y:C(4) AX1:C0.141408 AX2:C0.137597 Kappa=1.019026;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[2o#6c]#6c[#6c1h] 4.0518 0.0000 -0.0134 -0.0156 0.0000 -0.1543 0.0000 0.0000 -0.0044 0.0140 0.0000 -0.0129 0.0000 0.0000 0.0000 0.2239 -0.0073 0.0186 0.0000 0.0000 -0.0091 0.0033 0.0000 0.0000 -0.0172 -0.0062 Symmetrie: mz KS: X:C(8) Y:C(1) AX2:C0.142110 AX1:C0.060584 Kappa=1.019336;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-hydroxy-4H-chomen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-hydroxy-4H-chomen-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6o#6c]#6c[2o#6c]#6c[#6c1o] 4.0682 0.0000 -0.0079 0.0005 0.0000 -0.1249 0.0000 0.0000 -0.0004 -0.0030 0.0000 -0.0080 -0.0027 0.0000 0.0000 0.2199 0.0068 0.0222 0.0000 0.0000 -0.0058 -0.0011 0.0000 0.0000 -0.0165 0.0040 Symmetrie: mz KS: X:C(2) Y:C(11) AX2:C0.120630 AX1:C0.083903 Kappa=1.019226;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thioxanthene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6s#6c]#6c[#66c1h]#6c[#6c1h] 3.9744 0.0000 0.0045 0.0222 0.0000 -0.1675 0.0000 0.0000 0.0148 -0.0164 0.0000 0.0116 0.0016 0.0000 0.0000 0.2282 -0.0106 0.0155 0.0000 0.0000 -0.0037 -0.0059 0.0000 0.0000 -0.0072 -0.0002 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.142516 AX2:C0.115984 Kappa=1.020028;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 66-C#66c[#6s#6c]#6c[#6c1h]#6c[#6c1h] 3.9921 0.0000 0.0288 0.0166 0.0000 -0.1691 0.0000 0.0000 0.0356 -0.0142 0.0000 0.0332 0.0038 0.0000 0.0000 0.2279 -0.0078 0.0150 0.0000 0.0000 0.0095 -0.0022 0.0000 0.0000 -0.0155 -0.0018 Symmetrie: mz KS: X:C(8) Y:C(10) AX1:C0.172113 AX2:C0.096199 Kappa=1.016299;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/10-methylacridinuim_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 10-methylacridinuim_cation !Degree of planarity (1 is planar): 0.999933. 66-C#6n[#66c1c]#66c[#6c#6c]#6c[#6c1h] 3.9877 0.0000 -0.0538 0.0064 0.0000 -0.1708 0.0000 0.0000 -0.0535 -0.0137 0.0000 -0.0143 0.0066 0.0000 0.0000 0.2475 0.0133 0.0150 0.0000 0.0000 -0.0061 -0.0047 0.0000 0.0000 0.0151 -0.0062 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.128231 AX1:N0.089049 Kappa=1.020214;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridone !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#66c1h]#66c[#6c#6c]#6c[#6c1h] 4.0277 0.0000 -0.0540 -0.0026 0.0000 -0.1736 0.0000 0.0000 -0.0585 0.0011 0.0000 -0.0273 0.0006 0.0000 0.0000 0.2547 0.0063 0.0116 0.0000 0.0000 -0.0060 0.0061 0.0000 0.0000 0.0172 0.0006 Symmetrie: mz KS: X:N(9) Y:C(7) AX2:C0.135340 AX1:N0.088822 Kappa=1.018311;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acridine !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#66c]#66c[#6c#6c]#6c[#6c1h] 4.0139 0.0000 0.0001 -0.0008 0.0000 -0.1836 0.0000 0.0000 -0.0179 -0.0043 0.0000 -0.0015 0.0029 0.0000 0.0000 0.2571 -0.0142 0.0133 0.0000 0.0000 -0.0005 0.0015 0.0000 0.0000 0.0003 0.0021 Symmetrie: mz KS: X:C(5) Y:C(3) AX2:C0.113575 AX1:C0.099163 Kappa=1.019527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenazine !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#66c]#66c[#6n#6c]#6c[#6c1h] 4.0191 0.0000 0.0000 0.0000 -0.0014 0.0963 0.0000 0.0000 -0.1478 0.0000 0.2230 0.0000 0.0000 0.1603 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 0.0111 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:C(14) AX1:N0.128315 AX2:C0.115076 Kappa=1.021012;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenothiazine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenothiazine_cation !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#66c]#66c[#6s#6c]#6c[#6c1h] 3.9813 0.0000 0.0038 0.0183 0.0000 -0.1755 0.0000 0.0000 0.0038 -0.0316 0.0000 -0.0015 0.0036 0.0000 0.0000 0.2565 -0.0363 0.0186 0.0000 0.0000 -0.0060 -0.0055 0.0000 0.0000 0.0022 0.0008 Symmetrie: mz KS: X:N(7) Y:C(5) AX1:N0.132435 AX2:C0.113266 Kappa=1.020155;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1c]#666c[#66c#66c]#6c[#6c1h] 3.9857 0.0000 0.0374 -0.0367 0.0000 -0.1533 0.0000 0.0000 0.0416 0.0471 0.0000 0.0255 -0.0202 0.0000 0.0000 0.2451 0.0089 0.0123 0.0000 0.0000 0.0090 0.0081 0.0000 0.0000 -0.0144 0.0197 Symmetrie: mz KS: X:C(8) Y:N(2) AX1:C0.150936 AX2:N0.067672 Kappa=1.022072;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.3-dihydro-5-oxo-(1H.5H)-benzo[ij]quinolizine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,3-dihydro-5-oxo-(1H,5H)-benzo[ij]quinolizine !Degree of planarity (1 is planar): 0.999998. 66-C#6n[#6c1c]#66c[#6c#6c]#6c[#6c1c] 4.0302 0.0000 -0.0590 -0.0015 0.0000 -0.1592 0.0000 0.0000 -0.0484 0.0062 0.0000 -0.0285 -0.0033 0.0000 0.0000 0.2562 -0.0012 0.0130 0.0000 0.0000 -0.0054 0.0005 0.0000 0.0000 0.0058 0.0032 Symmetrie: mz KS: X:N(3) Y:C(5) AX2:C0.124493 AX1:N0.074818 Kappa=1.018675;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloro-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloro-1-methylquinolin-2-one !Degree of planarity (1 is planar): 0.999259. 66-C#6n[#6c1c]#66c[#6c#6c]#6c[#6c1cl] 3.9731 0.0000 -0.0462 -0.0183 0.0000 -0.1487 0.0000 0.0000 -0.0344 -0.0020 0.0000 -0.0290 0.0001 0.0000 0.0000 0.2470 0.0231 0.0212 0.0000 0.0000 -0.0051 0.0042 0.0000 0.0000 0.0056 0.0010 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.123206 AX1:N0.073088 Kappa=1.018274;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoro-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoro-1-methylquinolin-2-one !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1c]#66c[#6c#6c]#6c[#6c1f] 4.0592 0.0000 -0.0440 -0.0148 0.0000 -0.1487 0.0000 0.0000 -0.0361 0.0039 0.0000 -0.0281 0.0002 0.0000 0.0000 0.2536 0.0115 0.0158 0.0000 0.0000 0.0012 0.0036 0.0000 0.0000 0.0161 0.0033 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.130277 AX1:N0.075656 Kappa=1.016804;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylquinolin-4(1H)-one !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1c]#66c[#6c#6c]#6c[#6c1h] 4.0264 0.0000 -0.0561 -0.0039 0.0000 -0.1578 0.0000 0.0000 -0.0614 -0.0010 0.0000 -0.0269 0.0015 0.0000 0.0000 0.2487 0.0114 0.0142 0.0000 0.0000 -0.0095 0.0034 0.0000 0.0000 0.0173 0.0021 Symmetrie: mz KS: X:N(5) Y:C(8) AX2:C0.133482 AX1:N0.073911 Kappa=1.018842;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-hydroxy-1-methylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-hydroxy-1-methylquinolin-2-one !Degree of planarity (1 is planar): 0.999689. 66-C#6n[#6c1c]#66c[#6c#6c]#6c[#6c1o] 4.0008 0.0000 -0.0480 -0.0160 0.0000 -0.1387 0.0000 0.0000 -0.0390 0.0021 0.0000 -0.0285 0.0005 0.0000 0.0000 0.2421 0.0193 0.0179 0.0000 0.0000 -0.0001 0.0035 0.0000 0.0000 0.0095 0.0038 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.120219 AX1:N0.069174 Kappa=1.019341;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1.8-naphthyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1.8-naphthyridin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1c]#6n[#6c]#66c[#6c#6c] 3.9939 0.0000 0.0363 0.0386 0.0000 -0.1667 0.0000 0.0000 0.0249 -0.0439 0.0000 0.0221 0.0110 0.0000 0.0000 0.2695 -0.0032 0.0135 0.0000 0.0000 0.0116 -0.0025 0.0000 0.0000 -0.0223 -0.0181 Symmetrie: mz KS: X:C(12) Y:N(8) AX1:C0.130085 AX2:N0.125809 Kappa=1.022935;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-chloroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-chloroquinolin-2-one !Degree of planarity (1 is planar): 0.999992. 66-C#6n[#6c1h]#66c[#6c#6c]#6c[#6c1cl] 3.9975 0.0000 -0.0434 -0.0231 0.0000 -0.1698 0.0000 0.0000 -0.0386 0.0031 0.0000 -0.0254 0.0013 0.0000 0.0000 0.2548 0.0109 0.0183 0.0000 0.0000 -0.0035 0.0067 0.0000 0.0000 0.0207 -0.0085 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.138827 AX1:N0.095173 Kappa=1.016878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-amino-8-fluoroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-amino-8-fluoroquinolin-2-one !Degree of planarity (1 is planar): 0.999984. 66-C#6n[#6c1h]#66c[#6c#6c]#6c[#6c1f] 4.0434 0.0000 -0.0466 -0.0157 0.0000 -0.1672 0.0000 0.0000 -0.0429 0.0051 0.0000 -0.0282 0.0027 0.0000 0.0000 0.2572 0.0042 0.0152 0.0000 0.0000 -0.0011 0.0052 0.0000 0.0000 0.0210 -0.0088 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.150132 AX1:N0.093240 Kappa=1.017852;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinolinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinolinium !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1h]#66c[#6c#6c]#6c[#6c1h] 3.9747 0.0000 -0.0692 0.0070 0.0000 -0.1663 0.0000 0.0000 -0.0696 -0.0140 0.0000 -0.0206 0.0070 0.0000 0.0000 0.2448 0.0135 0.0127 0.0000 0.0000 -0.0105 -0.0047 0.0000 0.0000 0.0079 -0.0111 Symmetrie: mz KS: X:N(2) Y:C(4) AX2:C0.137785 AX1:N0.092110 Kappa=1.021813;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenolpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenolpyridinium !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1h]#66c[#6c#6c]#6c[#6c1o] 4.0269 0.0000 -0.0534 -0.0112 0.0000 -0.1424 0.0000 0.0000 -0.0610 -0.0011 0.0000 -0.0182 0.0010 0.0000 0.0000 0.2425 -0.0003 0.0175 0.0000 0.0000 -0.0054 0.0016 0.0000 0.0000 0.0173 -0.0188 Symmetrie: mz KS: X:N(6) Y:C(1) AX2:C0.128418 AX1:N0.097554 Kappa=1.021721;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.10-phenanthroline_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.10-phenanthroline_cation !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1h]#66c[#6n#66c]#66c[#6c#6c] 4.0113 0.0000 -0.0461 0.0067 0.0000 -0.1865 0.0000 0.0000 -0.0821 -0.0106 0.0000 -0.0223 -0.0020 0.0000 0.0000 0.2668 0.0031 0.0177 0.0000 0.0000 -0.0145 -0.0024 0.0000 0.0000 0.0099 0.0072 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.130700 AX1:N0.108935 Kappa=1.021667;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridin-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphthyridin-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c1h]#6n[#6c]#66c[#6c#6c] 4.0096 0.0000 0.0137 0.0578 0.0000 -0.1751 0.0000 0.0000 0.0277 -0.0421 0.0000 -0.0020 0.0224 0.0000 0.0000 0.2676 0.0533 0.0143 0.0000 0.0000 -0.0029 -0.0108 0.0000 0.0000 0.0016 -0.0206 Symmetrie: mz KS: X:N(7) Y:C(11) AX2:C0.134312 AX1:N0.126654 Kappa=1.020496;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropyl-8-chloroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropyl-8-chloroquinolin-2-one !Degree of planarity (1 is planar): 0.998385. 66-C#6n[#6c@3c]#66c[#6c#6c]#6c[#6c1cl] 3.9581 0.0000 -0.0519 -0.0156 0.0000 -0.1480 0.0000 0.0000 -0.0370 -0.0075 0.0000 -0.0297 -0.0002 0.0000 0.0000 0.2445 0.0233 0.0241 0.0000 0.0000 -0.0054 0.0065 0.0000 0.0000 0.0016 -0.0026 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.126997 AX1:N0.069604 Kappa=1.019039;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropyl-8-fluoroquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropyl-8-fluoroquinolin-2-one !Degree of planarity (1 is planar): 0.998542. 66-C#6n[#6c@3c]#66c[#6c#6c]#6c[#6c1f] 4.0036 0.0000 -0.0488 -0.0115 0.0000 -0.1464 0.0000 0.0000 -0.0392 -0.0013 0.0000 -0.0315 0.0007 0.0000 0.0000 0.2480 0.0126 0.0193 0.0000 0.0000 -0.0012 0.0036 0.0000 0.0000 0.0110 0.0004 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.133065 AX1:N0.071478 Kappa=1.019826;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylquinolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylquinolin-2-one !Degree of planarity (1 is planar): 0.999687. 66-C#6n[#6c@3c]#66c[#6c#6c]#6c[#6c1h] 4.0206 0.0000 -0.0533 0.0012 0.0000 -0.1625 0.0000 0.0000 -0.0555 -0.0103 0.0000 -0.0276 0.0062 0.0000 0.0000 0.2506 0.0079 0.0133 0.0000 0.0000 -0.0035 -0.0006 0.0000 0.0000 0.0164 -0.0015 Symmetrie: mz KS: X:N(10) Y:C(3) AX2:C0.135823 AX1:N0.069484 Kappa=1.017579;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropyl-8-hydroxyquinolin-2(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropyl-8-hydroxyquinolin-2(1H)-one !Degree of planarity (1 is planar): 0.996803. 66-C#6n[#6c@3c]#66c[#6c#6c]#6c[#6c1o] 3.9702 0.0000 0.0000 0.0000 -0.0544 0.0344 0.0000 0.0000 -0.1299 0.0000 0.2326 0.0000 0.0000 0.1264 0.0000 0.0000 0.0000 0.0102 0.0000 0.0000 -0.0086 0.0000 0.0000 0.0000 0.0075 0.0000 Symmetrie: mm2 KS: Z:N(12) Y:C(9) AX2:C0.124553 AX1:N0.066179 Kappa=1.023752;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloro-1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloro-1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.996441. 66-C#6n[#6c@6c]#66c[#6c#6c]#6c[#6c1cl] 3.9716 0.0000 -0.0556 -0.0202 0.0000 -0.1392 0.0000 0.0000 -0.0477 0.0012 0.0000 -0.0279 -0.0036 0.0000 0.0000 0.2458 0.0223 0.0215 0.0000 0.0000 -0.0080 0.0102 0.0000 0.0000 0.0166 0.0023 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.123998 AX1:N0.064636 Kappa=1.019602;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoro-1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoro-1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.998446. 66-C#6n[#6c@6c]#66c[#6c#6c]#6c[#6c1f] 4.0174 0.0000 -0.0544 -0.0161 0.0000 -0.1404 0.0000 0.0000 -0.0499 0.0049 0.0000 -0.0294 -0.0027 0.0000 0.0000 0.2496 0.0146 0.0193 0.0000 0.0000 -0.0056 0.0088 0.0000 0.0000 0.0205 0.0028 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.131349 AX1:N0.069802 Kappa=1.020221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:22 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylquinolin-4(1H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylquinolin-4(1H)-one !Degree of planarity (1 is planar): 0.999859. 66-C#6n[#6c@6c]#66c[#6c#6c]#6c[#6c1h] 4.0253 0.0000 -0.0616 -0.0034 0.0000 -0.1582 0.0000 0.0000 -0.0669 -0.0037 0.0000 -0.0274 0.0017 0.0000 0.0000 0.2489 0.0135 0.0138 0.0000 0.0000 -0.0097 0.0037 0.0000 0.0000 0.0172 0.0033 Symmetrie: mz KS: X:N(5) Y:C(13) AX2:C0.134521 AX1:N0.069068 Kappa=1.018643;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:22 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenanthridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenanthridine !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#66c[#66c#6c]#66c[#6c#6c] 4.0254 0.0000 -0.0068 0.0000 0.0000 -0.1770 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.2600 0.0000 0.0147 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0020 0.0000 Symmetrie: my KS: X:N(10) Y:C(9) AX2:C0.120322 AX1:N0.114236 Kappa=1.020478;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methylquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methylquinolin-7-amine !Degree of planarity (1 is planar): 0.999999. 66-C#6n[#6c]#66c[#6c#6c]#6c[#6c1c] 4.0301 0.0000 -0.0128 0.0036 0.0000 -0.1763 0.0000 0.0000 -0.0090 0.0157 0.0000 -0.0133 -0.0041 0.0000 0.0000 0.2570 0.0210 0.0140 0.0000 0.0000 -0.0053 0.0036 0.0000 0.0000 0.0097 0.0065 Symmetrie: mz KS: X:N(12) Y:C(6) AX2:C0.108767 AX1:N0.101397 Kappa=1.018140;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-chloroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-chloroquinolin-7-amine !Degree of planarity (1 is planar): 0.999985. 66-C#6n[#6c]#66c[#6c#6c]#6c[#6c1cl] 3.9756 0.0000 -0.0036 -0.0205 0.0000 -0.1685 0.0000 0.0000 0.0063 -0.0076 0.0000 -0.0104 -0.0001 0.0000 0.0000 0.2493 -0.0184 0.0209 0.0000 0.0000 -0.0007 0.0028 0.0000 0.0000 0.0050 0.0003 Symmetrie: mz KS: X:N(9) Y:C(2) AX2:C0.121267 AX1:N0.108663 Kappa=1.018503;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-fluoroquinolin-7-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-fluoroquinolin-7-amine !Degree of planarity (1 is planar): 0.999978. 66-C#6n[#6c]#66c[#6c#6c]#6c[#6c1f] 4.0006 0.0000 -0.0027 -0.0184 0.0000 -0.1674 0.0000 0.0000 -0.0008 -0.0068 0.0000 -0.0145 0.0018 0.0000 0.0000 0.2511 -0.0172 0.0186 0.0000 0.0000 0.0007 0.0013 0.0000 0.0000 0.0076 -0.0099 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.130667 AX1:N0.106684 Kappa=1.021399;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoline !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#66c[#6c#6c]#6c[#6c1h] 4.0112 0.0000 -0.0123 0.0020 0.0000 -0.1789 0.0000 0.0000 -0.0074 0.0159 0.0000 -0.0132 -0.0008 0.0000 0.0000 0.2573 0.0250 0.0146 0.0000 0.0000 -0.0025 0.0008 0.0000 0.0000 -0.0031 -0.0025 Symmetrie: mz KS: X:N(2) Y:C(3) AX2:C0.112463 AX1:N0.102946 Kappa=1.020808;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenolpyridin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenolpyridin !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#66c[#6c#6c]#6c[#6c1o] 4.0104 0.0000 -0.0063 0.0208 0.0000 -0.1571 0.0000 0.0000 0.0075 0.0030 0.0000 -0.0138 0.0033 0.0000 0.0000 0.2543 0.0326 0.0182 0.0000 0.0000 -0.0018 -0.0021 0.0000 0.0000 -0.0009 0.0033 Symmetrie: mz KS: X:N(6) Y:C(5) AX2:C0.112438 AX1:N0.108913 Kappa=1.021847;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.10-phenanthroline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.10-phenanthroline !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#66c[#6n#66c]#66c[#6c#6c] 4.0517 0.0000 -0.0012 0.0269 0.0000 -0.1777 0.0000 0.0000 0.0019 -0.0006 0.0000 -0.0089 0.0064 0.0000 0.0000 0.2676 0.0251 0.0179 0.0000 0.0000 -0.0013 -0.0051 0.0000 0.0000 0.0017 0.0030 Symmetrie: mz KS: X:N(10) Y:C(6) AX2:C0.119544 AX1:N0.117091 Kappa=1.018863;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quinoxaline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quinoxaline !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#66c[#6n#6c]#6c[#6c1h] 4.0134 0.0000 0.0000 0.0000 -0.0143 0.0796 0.0000 0.0000 -0.1500 0.0000 0.2320 0.0000 0.0000 0.1533 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0098 0.0000 Symmetrie: mm2 KS: Z:N(4) Y:C(2) AX2:C0.125619 AX1:N0.104579 Kappa=1.021711;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.8-naphthyridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.8-naphtyridine !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6c]#6n[#6c]#66c[#6c#6c] 4.0259 0.0000 0.0000 0.0000 0.0241 0.0774 0.0000 0.0000 -0.1612 0.0000 0.2345 0.0000 0.0000 0.1928 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0000 0.0140 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:N(7) AX1:C0.112011 AX2:N0.106841 Kappa=1.021162;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cinnoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cinnoline !Degree of planarity (1 is planar): 1.000000. 66-C#6n[#6n]#66c[#6c#6c]#6c[#6c1h] 4.0415 0.0000 0.0004 -0.0044 0.0000 -0.1791 0.0000 0.0000 -0.0102 -0.0167 0.0000 -0.0078 0.0007 0.0000 0.0000 0.2590 -0.0310 0.0178 0.0000 0.0000 -0.0037 0.0003 0.0000 0.0000 0.0138 -0.0125 Symmetrie: mz KS: X:N(7) Y:C(8) AX2:C0.123331 AX1:N0.101216 Kappa=1.021019;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/9H-xanthen-9-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 9H-xanthen-9-one !Degree of planarity (1 is planar): 1.000000. 66-C#6o[#66c]#66c[#6c#6c]#6c[#6c1h] 3.9764 0.0000 -0.0863 -0.0018 0.0000 -0.1537 0.0000 0.0000 -0.0988 -0.0002 0.0000 -0.0440 0.0032 0.0000 0.0000 0.2649 -0.0376 0.0147 0.0000 0.0000 -0.0150 0.0061 0.0000 0.0000 0.0348 0.0043 Symmetrie: mz KS: X:O(9) Y:C(7) AX2:C0.144616 AX1:O0.036643 Kappa=1.020899;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/8-methyl-2H-chromen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 8-methyl-2H-chromen-2-one !Degree of planarity (1 is planar): 1.000000. 66-C#6o[#6c]#66c[#6c#6c]#6c[#6c1c] 3.9662 0.0000 0.0000 0.0000 -0.0807 -0.0154 0.0000 0.0000 -0.1661 0.0000 0.2538 0.0000 0.0000 0.1279 0.0000 0.0000 0.0000 0.0430 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0096 0.0000 Symmetrie: mm2 KS: Z:O(8) Y:C(2) AX2:C0.139705 AX1:O0.036691 Kappa=1.021061;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chromen-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chromen-4-one !Degree of planarity (1 is planar): 1.000000. 66-C#6o[#6c]#66c[#6c#6c]#6c[#6c1h] 3.9817 0.0000 -0.0879 0.0078 0.0000 -0.1465 0.0000 0.0000 -0.1059 0.0010 0.0000 -0.0444 -0.0031 0.0000 0.0000 0.2651 0.0343 0.0157 0.0000 0.0000 -0.0174 -0.0055 0.0000 0.0000 0.0388 0.0138 Symmetrie: mz KS: X:O(4) Y:C(3) AX2:C0.142110 AX1:O0.029499 Kappa=1.021063;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrano[3.4-b]pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrano[3.4-b]pyran !Degree of planarity (1 is planar): 1.000000. 66-C#6o[#6c]#66c[#6c#6c]#6c[#6o1h] 3.9826 0.0000 0.0624 -0.0625 0.0000 -0.1323 0.0000 0.0000 0.0799 0.0647 0.0000 0.0583 -0.0281 0.0000 0.0000 0.2609 -0.0026 0.0159 0.0000 0.0000 0.0195 0.0056 0.0000 0.0000 -0.0353 0.0371 Symmetrie: mz KS: X:C(7) Y:O(5) AX1:C0.197576 AX2:O0.019212 Kappa=1.021417;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thioxanthene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. 66-C#6s[#66c]#66c[#6c#6c]#6c[#6c1h] 4.0444 0.0000 0.0000 0.0000 -0.0406 0.0315 0.0000 0.0000 -0.1711 0.0000 0.1880 0.0000 0.0000 0.1384 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0000 0.0055 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:C(7) AX2:C0.111016 AX1:S0.066008 Kappa=1.013627;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenothiazine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenothiazine_cation !Degree of planarity (1 is planar): 1.000000. 66-C#6s[#66c]#66c[#6n#6c]#6c[#6c1h] 4.0387 0.0000 0.0320 -0.0344 0.0000 -0.1698 0.0000 0.0000 0.0445 0.0430 0.0000 0.0072 0.0084 0.0000 0.0000 0.2144 0.0023 0.0090 0.0000 0.0000 0.0031 -0.0097 0.0000 0.0000 -0.0004 -0.0152 Symmetrie: mz KS: X:C(2) Y:S(14) AX1:C0.138236 AX2:S0.076702 Kappa=1.014768;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. 66-C#6s[#6c]#66c[#6c#6c]#6c[#6c1h] 4.1079 0.0000 -0.0517 -0.0383 0.0000 -0.1462 0.0000 0.0000 -0.0755 0.0354 0.0000 -0.0165 -0.0314 0.0000 0.0000 0.2170 0.0096 0.0093 0.0000 0.0000 -0.0059 0.0153 0.0000 0.0000 0.0032 0.0142 Symmetrie: mz KS: X:S(5) Y:C(9) AX2:C0.081485 AX1:S0.018005 Kappa=1.008622;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aceanthrylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aceanthrylene !Degree of planarity (1 is planar): 1.000000. 665-C#66c[#6c#6c]#65c[#66c#5c]#65c[#6c#5c] 4.0451 0.0000 0.0121 -0.0035 0.0000 -0.1612 0.0000 0.0000 0.0026 -0.0150 0.0000 0.0032 0.0082 0.0000 0.0000 0.2243 0.0587 0.0167 0.0000 0.0000 0.0031 0.0033 0.0000 0.0000 0.0082 -0.0068 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.145756 AX2:C0.138481 Kappa=1.020450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acenaphthylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acenaphthylene !Degree of planarity (1 is planar): 1.000000. 665-C#66c[#6c#6c]#65c[#6c#5c]#65c[#6c#5c] 4.0358 0.0000 0.0000 0.0000 -0.0037 0.0982 0.0000 0.0000 -0.1258 0.0000 0.1928 0.0000 0.0000 0.1542 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0000 0.0082 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(7) AX1:C0.147897 AX2:C0.127874 Kappa=1.020830;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perylene !Degree of planarity (1 is planar): 1.000000. 666-C#666c[#66c#66c]#66c[#6c#6c]#66c[#6c#6c] 4.0274 0.0000 0.0000 0.0000 0.0004 0.0889 0.0000 0.0000 -0.1403 0.0000 0.1992 0.0000 0.0000 0.1451 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0000 0.0102 0.0000 Symmetrie: mm2 KS: Z:C(23) Y:C(5) AX1:C0.118486 AX2:C0.116251 Kappa=1.019087;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-1H-benzo[de]quinoline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-1H-benzo[de]quinoline !Degree of planarity (1 is planar): 1.000000. 666-C#66c[#6n#6c]#66c[#6c#6c]#66c[#6c#6c] 4.0466 0.0000 0.0000 0.0000 0.0107 0.0834 0.0000 0.0000 -0.1351 0.0000 0.2020 0.0000 0.0000 0.1494 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.0114 0.0000 Symmetrie: mm2 KS: Z:C(11) Y:C(5) AX1:C0.112484 AX2:C0.112034 Kappa=1.017792;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenalen_N/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenalene_N !Degree of planarity (1 is planar): 1.000000. 666-N#66c[#6c#6c]#66c[#6c#6c]#66c[#6c#6c] 5.1122 0.0000 0.0000 0.0000 0.0003 -0.0648 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:DUM1 X:C(6) AX2:C0.055229 Kappa=1.001225;=0.838844;=0.838844;=0.838844;=0.838844;=0.838844; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.998438. 7-C#75c[#5o#75c]#7c[#7o1h]1h 3.9630 0.0000 0.0554 0.0044 0.0000 -0.1407 0.0000 0.0000 0.0392 -0.0079 0.0000 0.0443 0.0001 0.0000 0.0000 0.2182 0.0220 0.0179 0.0000 0.0000 0.0094 -0.0044 0.0000 0.0000 -0.0077 -0.0023 Symmetrie: mz KS: X:C(13) Y:C(8) AX1:C0.203185 AX2:C0.102876 Kappa=1.020864;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azulene !Degree of planarity (1 is planar): 1.000000. 7-C#75c[#75c#5c]#7c[#7c1h]1h 3.9415 0.0000 0.0146 0.0262 0.0000 -0.1977 0.0000 0.0000 0.0266 -0.0327 0.0000 0.0127 0.0271 0.0000 0.0000 0.2264 0.0502 0.0159 0.0000 0.0000 0.0092 -0.0152 0.0000 0.0000 -0.0020 -0.0144 Symmetrie: mz KS: X:C(1) Y:C(12) AX1:C0.153029 AX2:C0.146655 Kappa=1.020969;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.995779. 7-C#75c[#75c#65c]#7c[#7o1h]1h 3.9830 0.0000 0.0565 0.0064 0.0000 -0.1491 0.0000 0.0000 0.0415 -0.0154 0.0000 0.0477 -0.0021 0.0000 0.0000 0.2216 0.0333 0.0151 0.0000 0.0000 0.0135 -0.0073 0.0000 0.0000 -0.0029 -0.0062 Symmetrie: mz KS: X:C(11) Y:C(9) AX1:C0.207404 AX2:C0.090105 Kappa=1.017471;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyclopentaheptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyclopentaheptalene !Degree of planarity (1 is planar): 1.000000. 7-C#75c[#775c#5c]#7c[#7c1h]1h 3.9405 0.0000 0.0142 0.0236 0.0000 -0.1885 0.0000 0.0000 0.0308 -0.0295 0.0000 0.0141 0.0255 0.0000 0.0000 0.2234 0.0573 0.0155 0.0000 0.0000 0.0122 -0.0134 0.0000 0.0000 -0.0065 -0.0154 Symmetrie: mz KS: X:C(5) Y:C(1) AX1:C0.151028 AX2:C0.149481 Kappa=1.021565;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/heptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: heptalene !Degree of planarity (1 is planar): 0.998839. 7-C#77c[#77c#7c]#7c[#7c1h]1h 4.0088 0.0000 0.0466 0.0123 0.0000 -0.1468 0.0000 0.0000 0.0484 -0.0168 0.0000 0.0369 0.0076 0.0000 0.0000 0.2170 0.0502 0.0174 0.0000 0.0000 0.0094 -0.0032 0.0000 0.0000 0.0008 -0.0102 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.178336 AX2:C0.103329 Kappa=1.015455;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyclopentaheptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyclopentaheptalene !Degree of planarity (1 is planar): 1.000000. 7-C#7c[#75c1h]#7c[#75c1h]1h 3.9927 0.0000 0.0000 0.0000 0.0273 0.0470 0.0000 0.0000 -0.1450 0.0000 -0.2191 0.0000 0.0000 -0.1264 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0000 0.0028 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:C(4) AX2:C0.151028 Kappa=1.018563;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azulene !Degree of planarity (1 is planar): 1.000000. 7-C#7c[#75c1h]#7c[#7c1h]1h 3.9899 0.0000 0.0100 0.0225 0.0000 -0.1604 0.0000 0.0000 0.0213 -0.0263 0.0000 0.0118 0.0251 0.0000 0.0000 0.2246 0.0517 0.0165 0.0000 0.0000 0.0094 -0.0106 0.0000 0.0000 -0.0034 -0.0114 Symmetrie: mz KS: X:C(8) Y:C(14) AX2:C0.146889 AX1:C0.146668 Kappa=1.017949;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/heptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: heptalene !Degree of planarity (1 is planar): 0.989475. 7-C#7c[#77c1h]#7c[#7c1h]1h 3.9723 0.0000 0.0049 0.0335 0.0000 -0.1657 0.0000 0.0000 0.0171 -0.0362 0.0000 -0.0002 0.0254 0.0000 0.0000 0.2155 0.0405 0.0123 0.0000 0.0000 0.0081 -0.0119 0.0000 0.0000 0.0010 -0.0046 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.187033 AX2:C0.103329 Kappa=1.015658;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cycloheptatriene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cycloheptatriene_cation !Degree of planarity (1 is planar): 1.000000. 7-C#7c[#7c1h]#7c[#7c1h]1h 3.9119 0.0000 0.0000 0.0000 0.0173 0.0934 0.0000 0.0000 -0.1972 0.0000 -0.2237 0.0000 0.0000 -0.1235 0.0000 0.0000 0.0000 0.0193 0.0000 0.0000 -0.0087 0.0000 0.0000 0.0000 0.0045 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(3) AX2:C0.147019 Kappa=1.021959;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran !Degree of planarity (1 is planar): 0.980438. 7-C#7c[#7c1h]#7c[#7c1h]@6c 4.0521 0.0000 0.0000 0.0000 0.0324 0.0894 0.0000 0.0000 -0.0937 0.0000 0.1762 0.0000 0.0000 0.1694 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0150 0.0000 Symmetrie: mm2 KS: Z:C(8) Y:C(7) AX1:C0.161003 AX2:C0.079291 Kappa=1.017349;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-((2Z.4Z.6Z)-cyclohepta-2.4.6-trienylidene)-4H-pyran !Degree of planarity (1 is planar): 0.999937. 7-C#7c[#7c@6c]#7c[#7c1h]1h 3.9557 0.0000 0.0431 0.0150 0.0000 -0.1771 0.0000 0.0000 0.0457 -0.0134 0.0000 0.0465 0.0090 0.0000 0.0000 0.2174 0.0609 0.0141 0.0000 0.0000 0.0140 -0.0084 0.0000 0.0000 -0.0085 -0.0108 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.189072 AX2:C0.079284 Kappa=1.018730;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. 7-C#7c[#7n1h]#7c[#7c1h]1h 4.0159 0.0000 -0.0268 0.0384 0.0000 -0.1191 0.0000 0.0000 -0.0110 -0.0413 0.0000 -0.0279 0.0377 0.0000 0.0000 0.2193 0.0467 0.0208 0.0000 0.0000 -0.0002 -0.0101 0.0000 0.0000 0.0003 -0.0043 Symmetrie: mz KS: X:C(5) Y:C(1) AX2:C0.203346 AX1:C0.055820 Kappa=1.017052;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2Z.4Z.6Z-oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2Z.4Z.6Z-oxepine !Degree of planarity (1 is planar): 0.999403. 7-C#7c[#7o1h]#7c[#7c1h]1h 4.0259 0.0000 0.0456 0.0118 0.0000 -0.1529 0.0000 0.0000 0.0413 -0.0196 0.0000 0.0423 0.0034 0.0000 0.0000 0.2248 0.0386 0.0147 0.0000 0.0000 0.0116 -0.0091 0.0000 0.0000 -0.0032 0.0026 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.204527 AX2:C0.089055 Kappa=1.014098;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. 7-C#7n[#7n1h]#7c[#7c1h]1h 3.9187 0.0000 -0.0527 0.0379 0.0000 -0.1728 0.0000 0.0000 -0.0346 -0.0724 0.0000 -0.0410 0.0446 0.0000 0.0000 0.2240 0.0713 0.0106 0.0000 0.0000 0.0093 -0.0260 0.0000 0.0000 0.0280 -0.0182 Symmetrie: mz KS: X:N(12) Y:C(3) AX2:C0.198892 AX1:N0.082497 Kappa=1.020221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. 7-C#7n[#7n]#7c[#7c1h]1h 3.9461 0.0000 -0.0251 0.0376 0.0000 -0.1699 0.0000 0.0000 -0.0006 -0.0423 0.0000 -0.0282 0.0374 0.0000 0.0000 0.2336 0.0853 0.0177 0.0000 0.0000 0.0061 -0.0172 0.0000 0.0000 -0.0110 -0.0199 Symmetrie: mz KS: X:C(2) Y:N(10) AX2:N0.191022 AX1:C0.055820 Kappa=1.024856;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.994491. 7-C#7o[#7c]#7c[#75c1h]1h 3.8786 0.0000 0.0917 -0.0415 0.0000 -0.1305 0.0000 0.0000 0.0783 0.0610 0.0000 0.0686 -0.0280 0.0000 0.0000 0.2491 0.0130 0.0273 0.0000 0.0000 0.0211 0.0049 0.0000 0.0000 -0.0241 0.0142 Symmetrie: mz KS: X:C(10) Y:O(12) AX1:C0.207404 AX2:O0.006845 Kappa=1.021562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2Z.4Z.6Z-oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2Z.4Z.6Z-oxepine !Degree of planarity (1 is planar): 0.993862. 7-C#7o[#7c]#7c[#7c1h]1h 3.8742 0.0000 0.0910 -0.0427 0.0000 -0.1308 0.0000 0.0000 0.0789 0.0565 0.0000 0.0672 -0.0268 0.0000 0.0000 0.2459 0.0011 0.0259 0.0000 0.0000 0.0167 0.0036 0.0000 0.0000 -0.0201 0.0123 Symmetrie: mz KS: X:C(3) Y:O(5) AX1:C0.204527 AX2:O0.011958 Kappa=1.020108;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. 7-N#7n[#7c1h]#7c[#7c1h] 5.0961 0.0000 -0.0207 -0.1363 0.0000 -0.1060 0.0000 0.0000 0.0388 0.1064 0.0000 0.0192 -0.0492 0.0000 0.0000 0.1035 0.0146 0.0010 0.0000 0.0000 0.0148 0.0043 0.0000 0.0000 -0.0042 0.0205 Symmetrie: mz KS: X:C(5) Y:N(12) AX1:C0.191022 AX2:N0.093451 Kappa=1.001132;=1.057963;=1.057963;=1.057963;=1.057963;=1.057963; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. 7-N#7n[#7c]#7c[#7c1h]1h 4.9706 0.0000 -0.0236 0.0133 0.0000 0.0887 0.0000 0.0000 -0.0246 -0.0071 0.0000 -0.0197 0.0011 0.0000 0.0000 0.1654 0.0656 0.0186 0.0000 0.0000 -0.0027 -0.0037 0.0000 0.0000 0.0095 0.0043 Symmetrie: mz KS: X:N(10) Y:C(7) AX1:N0.093451 AX2:C0.082497 Kappa=1.008978;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2Z.4Z.6Z-oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2Z.4Z.6Z-oxepine !Degree of planarity (1 is planar): 1.000000. 7-O#7c[#7c1h]#7c[#7c1h] 6.1998 0.0000 -0.0452 -0.0679 0.0000 0.0970 0.0000 0.0000 -0.0166 0.0397 0.0000 -0.0134 -0.0201 0.0000 0.0000 0.0637 -0.0123 0.0054 0.0000 0.0000 0.0002 -0.0006 0.0000 0.0000 0.0195 0.0198 Symmetrie: mz KS: X:C(6) Y:C(4) AX1:C0.011962 AX2:C0.011958 Kappa=0.998940;=1.194244;=1.194244;=1.194244;=1.194244;=1.194244; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.991498. 75-C#5o[#65c]#75c[#65c#7c]#7c[#7c1h] 3.9966 0.0000 0.0712 -0.0451 0.0000 -0.1281 0.0000 0.0000 0.0714 0.0737 0.0000 0.0342 -0.0276 0.0000 0.0000 0.2478 -0.0927 0.0157 0.0000 0.0000 0.0231 -0.0042 0.0000 0.0000 0.0083 0.0463 Symmetrie: mz KS: X:C(9) Y:O(7) AX1:C0.171091 AX2:O0.027677 Kappa=1.022505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1Z.4Z)-benzofuro[2.3-d]oxepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1Z.4Z)-benzofuro[2.3-d]oxepine !Degree of planarity (1 is planar): 0.982612. 75-C#75c[#5o#7c]#65c[#65c#6c]#7c[#7c1h] 4.0459 0.0000 0.0335 0.0137 0.0000 -0.1352 0.0000 0.0000 0.0029 0.0163 0.0000 0.0221 0.0031 0.0000 0.0000 0.2126 -0.0624 0.0153 0.0000 0.0000 0.0062 -0.0027 0.0000 0.0000 0.0127 0.0061 Symmetrie: mz KS: X:C(8) Y:C(1) AX1:C0.171091 AX2:C0.099410 Kappa=1.019342;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azulene !Degree of planarity (1 is planar): 1.000000. 75-C#75c[#7c#5c]#7c[#7c1h]#5c[#5c1h] 4.0448 0.0000 -0.0194 0.0185 0.0000 -0.1711 0.0000 0.0000 -0.0393 0.0246 0.0000 -0.0285 -0.0039 0.0000 0.0000 0.2127 -0.0836 0.0113 0.0000 0.0000 -0.0101 -0.0081 0.0000 0.0000 0.0228 0.0010 Symmetrie: mz KS: X:C(3) Y:C(2) AX2:C0.137470 AX1:C0.044801 Kappa=1.016849;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyclopentaheptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyclopentaheptalene !Degree of planarity (1 is planar): 1.000000. 75-C#775c[#775c#75c]#7c[#7c1h]#5c[#5c1h] 4.0562 0.0000 0.0019 0.0167 0.0000 -0.1561 0.0000 0.0000 0.0371 -0.0188 0.0000 0.0172 0.0071 0.0000 0.0000 0.2288 -0.0235 0.0114 0.0000 0.0000 -0.0021 -0.0065 0.0000 0.0000 -0.0213 -0.0045 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.149481 AX2:C0.117726 Kappa=1.016946;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/heptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: heptalene !Degree of planarity (1 is planar): 0.994447. 77-C#77c[#7c#7c]#7c[#7c1h]#7c[#7c1h] 4.0145 0.0000 0.0379 0.0014 0.0000 -0.1718 0.0000 0.0000 0.0336 -0.0008 0.0000 0.0422 0.0031 0.0000 0.0000 0.2215 0.0245 0.0086 0.0000 0.0000 0.0139 -0.0006 0.0000 0.0000 -0.0054 0.0021 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.178336 AX2:C0.067643 Kappa=1.019000;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyclopentaheptalene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyclopentaheptalene !Degree of planarity (1 is planar): 1.000000. 775-C#775c[#75c#75c]#75c[#7c#5c]#75c[#7c#5c] 4.0091 0.0000 0.0000 0.0000 0.0095 0.1341 0.0000 0.0000 -0.1363 0.0000 0.1787 0.0000 0.0000 0.1695 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0000 0.0045 0.0000 Symmetrie: mm2 KS: Z:C(9) Y:C(7) AX1:C0.164775 AX2:C0.073817 Kappa=1.019171;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(cyclopenta-2.4-dienylidene)methanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(cyclopenta-2.4-dienylidene)methanamine !Degree of planarity (1 is planar): 1.000000. =-N@5c1c 5.0960 0.0000 -0.0300 -0.1007 0.0000 -0.1591 0.0000 0.0000 -0.0005 0.0641 0.0000 0.0083 -0.0409 0.0000 0.0000 0.1019 -0.0035 -0.0015 0.0000 0.0000 0.0088 0.0001 0.0000 0.0000 0.0165 0.0199 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.189788 AX2:C0.019990 Kappa=1.002481;=1.045518;=1.045518;=1.045518;=1.045518;=1.045518; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzo[d]thiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzo[d]thiazol-2-amine !Degree of planarity (1 is planar): 1.000000. =-N@5c1c1h 4.9445 0.0000 0.0082 0.0060 0.0000 0.0721 0.0000 0.0000 0.0024 0.0015 0.0000 0.0097 -0.0043 0.0000 0.0000 0.1480 0.0053 0.0160 0.0000 0.0000 0.0038 -0.0066 0.0000 0.0000 -0.0030 -0.0136 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.111858 AX2:C0.012257 Kappa=1.008941;=1.045677;=1.045677;=1.045677;=1.045677;=1.045677; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienimine !Degree of planarity (1 is planar): 1.000000. =-N@5c1h 4.9493 0.0000 -0.0874 -0.0727 0.0000 -0.1483 0.0000 0.0000 -0.0553 0.0385 0.0000 -0.0423 -0.0117 0.0000 0.0000 0.0887 -0.0248 0.0039 0.0000 0.0000 -0.0153 -0.0046 0.0000 0.0000 0.0234 0.0178 Symmetrie: mz KS: X:H(7) Y:C(2) AX2:C0.189632 AX1:H0.018844 Kappa=1.007564;=1.039237;=1.039237;=1.039237;=1.039237;=1.039237; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-aminocyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-aminocyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. =-N@5c1h1h 4.8323 0.0000 0.0000 0.0000 0.0242 -0.0177 0.0000 0.0000 0.0494 0.0000 0.1304 0.0000 0.0000 0.1110 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0000 0.0133 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(8) AX1:C0.113817 AX2:H0.036296 Kappa=1.015812;=1.001564;=1.001564;=1.001564;=1.001564;=1.001564; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-4-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-4-fluoroborazine !Degree of planarity (1 is planar): 1.000000. =-N@6b1h1h 4.8580 0.0000 0.0000 0.0000 0.0647 0.0110 0.0000 0.0000 0.0599 0.0000 0.1084 0.0000 0.0000 0.1125 0.0000 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0237 0.0000 0.0000 0.0000 0.0146 0.0000 Symmetrie: mm2 KS: Z:B(5) Y:H(13) AX2:H0.036255 AX1:B0.036088 Kappa=1.014024;=0.988865;=0.988865;=0.988865;=0.988865;=0.988865; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-(4H-pyran-4-ylidene)methanaminium_cation !Degree of planarity (1 is planar): 1.000000. =-N@6c1c1c 5.0559 0.0000 0.0117 -0.0003 0.0000 0.0157 0.0000 0.0000 0.0131 -0.0007 0.0000 0.0257 -0.0008 0.0000 0.0000 0.1620 -0.0005 0.0090 0.0000 0.0000 0.0059 -0.0005 0.0000 0.0000 0.0087 -0.0064 Symmetrie: mz KS: X:C(4) Y:C(1) AX1:C0.138903 AX2:C-0.006893 Kappa=1.006612;=1.007789;=1.007789;=1.007789;=1.007789;=1.007789; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylaniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylaniline !Degree of planarity (1 is planar): 1.000000. =-N@6c1c1h 5.0013 0.0000 0.0129 0.0001 0.0000 0.0835 0.0000 0.0000 0.0062 0.0008 0.0000 0.0062 -0.0009 0.0000 0.0000 0.1503 0.0134 0.0143 0.0000 0.0000 0.0042 -0.0056 0.0000 0.0000 -0.0005 -0.0204 Symmetrie: mz KS: X:C(6) Y:C(12) AX1:C0.088913 AX2:C0.022845 Kappa=1.009615;=1.054140;=1.054140;=1.054140;=1.054140;=1.054140; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. =-N@6c1h 5.0043 0.0000 -0.0841 -0.0774 0.0000 -0.1020 0.0000 0.0000 -0.0455 0.0451 0.0000 -0.0378 -0.0153 0.0000 0.0000 0.0895 -0.0252 0.0088 0.0000 0.0000 -0.0132 -0.0037 0.0000 0.0000 0.0243 0.0209 Symmetrie: mz KS: X:H(12) Y:C(2) AX2:C0.169746 AX1:H0.020987 Kappa=1.000610;=1.029406;=1.029406;=1.029406;=1.029406;=1.029406; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopyridinuim ion !Degree of planarity (1 is planar): 1.000000. =-N@6c1h1h 4.8117 0.0000 0.0000 0.0000 0.0140 -0.0304 0.0000 0.0000 0.0435 -0.0009 0.1193 0.0000 0.0000 0.1048 0.0002 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0063 -0.0001 0.0000 0.0000 0.0140 0.0006 Symmetrie: 2z KS: Z:C(1) Y:H(10) AX1:C0.124439 AX2:H0.034029 Kappa=1.015331;=1.041506;=1.041506;=1.041506;=1.041506;=1.041506; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylfuran-2-amine !Degree of planarity (1 is planar): 0.998480. =-N@6c@5c1h 4.9512 0.0000 -0.0030 0.0139 0.0000 0.0659 0.0000 0.0000 0.0030 -0.0112 0.0000 0.0011 0.0043 0.0000 0.0000 0.1444 0.0379 0.0102 0.0000 0.0000 0.0074 -0.0038 0.0000 0.0000 -0.0085 -0.0095 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.090242 AX2:C0.072740 Kappa=1.011209;=1.044904;=1.044904;=1.044904;=1.044904;=1.044904; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-phenyliminocyclohexa-2.5-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-(phenylimino)cyclohexa-2.5-dienone !Degree of planarity (1 is planar): 1.000000. =-N@6c@6c 5.0948 0.0000 -0.0291 -0.0871 0.0000 -0.1497 0.0000 0.0000 -0.0128 0.0562 0.0000 0.0054 -0.0414 0.0000 0.0000 0.1007 0.0124 -0.0016 0.0000 0.0000 0.0098 0.0007 0.0000 0.0000 0.0104 0.0332 Symmetrie: mz KS: X:C(7) Y:C(9) AX1:C0.173646 AX2:C0.070207 Kappa=1.004026;=1.038216;=1.038216;=1.038216;=1.038216;=1.038216; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylurea !Degree of planarity (1 is planar): 0.999773. =-N@6c@6c1c 5.0982 0.0000 0.0079 0.0011 0.0000 0.0753 0.0000 0.0000 0.0005 -0.0041 0.0000 0.0141 0.0000 0.0000 0.0000 0.1354 -0.0072 0.0088 0.0000 0.0000 0.0003 -0.0038 0.0000 0.0000 -0.0009 -0.0084 Symmetrie: mz KS: X:C(14) Y:C(2) AX1:C0.065622 AX2:C0.033818 Kappa=1.006078;=1.094502;=1.094502;=1.094502;=1.094502;=1.094502; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylamine !Degree of planarity (1 is planar): 0.999998. =-N@6c@6c1h 4.9832 0.0000 0.0000 0.0000 -0.0131 -0.0446 0.0000 0.0000 0.0529 0.0000 0.1391 0.0000 0.0000 0.0950 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0042 0.0000 Symmetrie: mm2 KS: Z:H(14) Y:C(1) AX2:C0.069474 AX1:H0.034756 Kappa=1.010014;=1.028362;=1.028362;=1.028362;=1.028362;=1.028362; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aluminiumtetrachloride_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aluminiumtetrachloride_anion !Degree of planarity (1 is planar): 0.000000. Al1cl1cl1cl1cl 3.6489 0.0000 0.0000 0.0000 0.0001 0.0019 0.0000 0.0000 -0.0020 -0.0034 0.6074 0.0000 0.0000 0.0000 0.0000 0.0001 -0.4955 0.1492 0.0000 0.0000 0.0000 0.0000 -0.0006 0.2306 0.0000 0.0000 Symmetrie: unbekannt 36931340 10 001 10011 1000011 100001100 KS: Z:Cl(4) Y:Cl(5) AX1:Cl-0.107011 AX2:Cl-0.107011 Kappa=0.900608;=0.716546;=0.716546;=0.716546;=0.716546;=0.716546; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perchlorodiborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perchlorodiborane !Degree of planarity (1 is planar): 1.000000. B1cl1cl1b 2.9743 0.0000 -0.0254 -0.0432 0.0000 -0.3340 0.0000 0.0000 -0.0227 0.0413 0.0000 -0.0059 -0.0103 0.0000 0.0000 0.3070 -0.0034 0.0098 0.0000 0.0000 -0.0030 0.0046 0.0000 0.0000 -0.0018 -0.0023 Symmetrie: mz KS: X:Cl(3) Y:Cl(1) AX2:Cl-0.023699 AX1:Cl-0.023836 Kappa=1.019865;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetrachloroborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetrachloroborate_anion !Degree of planarity (1 is planar): 0.000000. B1cl1cl1cl1cl 3.1429 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 0.0000 0.0000 0.0000 0.2833 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2310 0.0819 0.0000 0.0000 0.0000 0.0000 0.0000 0.1224 0.0000 0.0000 Symmetrie: 3mx KS: Z:Cl(2) Y:Cl(3) AX1:Cl-0.149070 AX2:Cl-0.149103 Kappa=0.984201;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorborane !Degree of planarity (1 is planar): 1.000000. B1cl1h1h 2.8422 0.0000 0.0000 0.0000 -0.0234 0.1348 0.0000 0.0000 -0.3533 0.0000 0.2395 0.0000 0.0000 0.2018 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0000 0.0407 0.0000 Symmetrie: mm2 KS: Z:Cl(3) Y:H(2) AX1:Cl-0.019503 AX2:H-0.029774 Kappa=1.032054;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminochlorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminochlorborane !Degree of planarity (1 is planar): 1.000000. B1cl1n1n 3.0843 0.0000 0.0000 0.0000 -0.0703 0.0487 0.0000 0.0000 -0.2728 0.0000 0.3372 0.0000 0.0000 0.2157 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 0.0000 0.0000 0.0000 -0.0157 0.0000 Symmetrie: mm2 KS: Z:Cl(3) Y:N(4) AX2:N0.047544 AX1:Cl-0.078206 Kappa=1.020884;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perfluorodiborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perfluorodiborane !Degree of planarity (1 is planar): 0.999803. B1f1f1b 2.9157 0.0000 -0.0166 -0.0263 0.0000 -0.3644 0.0000 0.0000 -0.0067 0.0144 0.0000 -0.0198 -0.0331 0.0000 0.0000 0.3744 -0.0280 0.0623 0.0000 0.0000 -0.0057 0.0099 0.0000 0.0000 0.0262 0.0347 Symmetrie: mz KS: X:F(3) Y:F(1) AX1:F0.008711 AX2:F0.008701 Kappa=1.035428;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetrafluoroborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetrafluoroborate_anion !Degree of planarity (1 is planar): 0.000000. B1f1f1f1f 3.8291 0.0000 0.0000 0.0000 -0.0002 -0.0013 0.0000 0.0000 0.0000 0.0000 0.5116 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4168 0.1650 0.0000 0.0000 0.0000 0.0000 0.0000 0.2533 0.0000 0.0000 Symmetrie: 3mx KS: Z:F(2) Y:F(3) AX1:F-0.080750 AX2:F-0.080787 Kappa=0.928172;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorborane !Degree of planarity (1 is planar): 1.000000. B1f1h1h 2.7548 0.0000 0.0000 0.0000 -0.0021 0.1706 0.0000 0.0000 -0.3346 0.0000 0.2935 0.0000 0.0000 0.1979 0.0000 0.0000 0.0000 0.0444 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0000 0.0364 0.0000 Symmetrie: mm2 KS: Z:F(3) Y:H(2) AX1:F0.007466 AX2:H-0.037312 Kappa=1.042102;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminofluorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminofluorborane !Degree of planarity (1 is planar): 1.000000. B1f1n1n 3.1122 0.0000 0.0000 0.0000 -0.0568 0.0909 0.0000 0.0000 -0.2793 0.0000 0.4005 0.0000 0.0000 0.2217 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0000 -0.0188 0.0000 Symmetrie: mm2 KS: Z:F(3) Y:N(4) AX2:N0.041849 AX1:F-0.025670 Kappa=1.022179;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diboromethylamin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diboromethylamin !Degree of planarity (1 is planar): 1.000000. B1n1h1h 2.7243 0.0000 0.0159 0.0075 0.0000 -0.3471 0.0000 0.0000 -0.0061 -0.0013 0.0000 0.0234 0.0067 0.0000 0.0000 0.2795 0.0045 0.0329 0.0000 0.0000 0.0132 0.0075 0.0000 0.0000 0.0153 -0.0018 Symmetrie: mz KS: X:N(1) Y:H(5) AX1:N0.030587 AX2:H-0.032502 Kappa=1.048536;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophenylborane !Degree of planarity (1 is planar): 1.000000. B1n1n@6c 3.0480 0.0000 0.0000 0.0000 -0.0101 0.1416 0.0000 0.0000 -0.2525 0.0000 0.3298 0.0000 0.0000 0.2162 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0253 0.0000 0.0000 0.0000 -0.0179 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:N(4) AX2:N0.035271 AX1:C-0.047248 Kappa=1.034725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trispyrazolylborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trispyrazolylborate_anion !Degree of planarity (1 is planar): 0.000000. B@5n@5n@5n1h 2.5873 0.0000 0.0000 0.0000 0.0658 0.0592 0.0000 0.0000 0.0000 0.0000 0.2646 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2165 0.0528 0.0000 0.0000 0.0000 0.0000 0.0000 0.1023 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(3) Y:N(9) AX2:N-0.045864 AX1:H-0.104679 Kappa=1.058188;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylborane !Degree of planarity (1 is planar): 1.000000. B@6c1h1h 2.7152 0.0000 0.0000 0.0000 0.0417 0.2124 0.0000 0.0000 -0.3110 0.0000 0.2152 0.0000 0.0000 0.1825 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0000 0.0282 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(9) AX1:C-0.003490 AX2:H-0.038059 Kappa=1.049542;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylboran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylboran !Degree of planarity (1 is planar): 1.000000. B@6c@6c@6c 2.8946 0.0000 0.0000 0.0000 0.0000 -0.3596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2914 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:C(13) Y:C(5) AX1:C-0.035267 AX2:C-0.035299 Kappa=1.047333;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetraphenylboronate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetraphenylboronate_anion !Degree of planarity (1 is planar): 0.000000. B@6c@6c@6c@6c 2.9377 0.0000 0.0000 0.0000 -0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.2578 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2106 0.0549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0882 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(9) Y:C(3) AX1:C-0.125002 AX2:C-0.125008 Kappa=1.043408;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/corannulen/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: corannulen !Degree of planarity (1 is planar): 0.688402. C1.5c[1.5c1.5c]1.5c[1.5c1.5c]1.5c[1.5c1.5c] 4.0331 0.0000 -0.0325 0.0092 0.0038 0.1035 0.0417 -0.0113 -0.1068 0.0630 0.1951 0.0100 -0.0031 0.1317 -0.0781 0.0302 -0.0316 -0.0037 -0.0103 0.0032 -0.0109 0.0071 -0.0172 0.0189 0.0009 -0.0010 Symmetrie: 1 KS: Z:C(10) Y:C(12) AX1:C0.160568 AX2:C0.127959 Kappa=1.021681;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/corannulen/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: corannulen !Degree of planarity (1 is planar): 0.919624. C1.5c[1.5c1.5c]1.5c[1.5c1h]1.5c[1.5c1h] 4.0324 0.0000 0.0155 0.0016 0.0251 0.0953 -0.0030 -0.0003 -0.1391 -0.0292 0.2026 -0.0061 -0.0007 0.1457 0.0308 -0.0176 -0.0058 0.0227 0.0108 0.0011 0.0071 0.0015 0.0031 0.0008 0.0053 0.0024 Symmetrie: 1 KS: Z:C(13) Y:C(2) AX1:C0.160552 AX2:C0.096309 Kappa=1.017724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/corannulen/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: corannulen !Degree of planarity (1 is planar): 0.986578. C1.5c[1.5c1.5c]1.5c[1.5c1h]1h 3.9425 0.0000 0.0388 0.0229 0.0000 -0.1590 0.0000 0.0000 0.0265 -0.0128 0.0000 0.0293 0.0063 0.0000 0.0000 0.2179 0.0206 0.0129 0.0000 0.0000 0.0141 -0.0087 0.0000 0.0000 -0.0022 0.0034 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.155647 AX2:C0.096309 Kappa=1.017404;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-hydroxy-2-methylbut-2-enal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-hydroxy-2-methylbut-2-enal !Degree of planarity (1 is planar): 0.999998. C1.5c[1.5c1c]1o1c 3.9998 0.0000 -0.0420 0.0377 0.0000 -0.2132 0.0000 0.0000 -0.0421 -0.0291 0.0000 -0.0340 0.0346 0.0000 0.0000 0.2783 0.0327 0.0121 0.0000 0.0000 -0.0018 -0.0112 0.0000 0.0000 0.0389 -0.0151 Symmetrie: mz KS: X:O(7) Y:C(2) AX2:C0.160827 AX1:O0.079295 Kappa=1.014967;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:23 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 0.999983. C1.5c[1.5c1c]1o1h 3.9505 0.0000 -0.0490 0.0419 0.0000 -0.2002 0.0000 0.0000 -0.0373 -0.0383 0.0000 -0.0387 0.0422 0.0000 0.0000 0.2746 0.0508 0.0184 0.0000 0.0000 0.0048 -0.0220 0.0000 0.0000 0.0356 -0.0268 Symmetrie: mz KS: X:O(7) Y:C(3) AX2:C0.179376 AX1:O0.077209 Kappa=1.016869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:23 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydroxy-3-phenylacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydroxy-3-phenylacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5c1h]1o@6c 4.0063 0.0000 -0.0401 0.0340 0.0000 -0.2192 0.0000 0.0000 -0.0499 -0.0228 0.0000 -0.0387 0.0266 0.0000 0.0000 0.2864 0.0228 0.0107 0.0000 0.0000 -0.0036 -0.0116 0.0000 0.0000 0.0413 -0.0174 Symmetrie: mz KS: X:O(1) Y:C(9) AX2:C0.161588 AX1:O0.076635 Kappa=1.014789;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.999979. C1.5c[1.5c1h]@5c1h 3.9814 0.0000 0.0438 0.0172 0.0000 -0.2074 0.0000 0.0000 0.0347 -0.0151 0.0000 0.0331 0.0170 0.0000 0.0000 0.2352 -0.0058 0.0164 0.0000 0.0000 0.0111 -0.0157 0.0000 0.0000 -0.0076 -0.0059 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.178034 AX2:C0.109646 Kappa=1.017137;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dinitroethene-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dinitroethene-1.1-diamine !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5n1.5n]1n1n 3.9484 0.0000 0.0000 0.0000 0.0666 0.0286 0.0000 0.0000 0.0729 0.0000 0.1599 0.0000 0.0000 0.1434 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0204 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(5) AX1:C0.117462 AX2:N0.033209 Kappa=1.015196;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-imino-3-methyl-4-aminopent-3ene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-imino-3-methyl-4-aminopent-3ene !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5n1c]1.5c[1.5n1c]1c 4.1122 0.0000 0.0000 0.0000 -0.0115 0.0190 0.0000 0.0000 -0.0699 0.0000 0.2064 0.0000 0.0000 0.1194 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 -0.0144 0.0000 0.0000 0.0000 0.0115 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:C(3) AX2:C0.085640 AX1:C0.026580 Kappa=1.013331;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.999974. C1.5c[1.5n1c]1.5c[@5c1h]1h 3.9960 0.0000 0.0265 0.0209 0.0000 -0.1055 0.0000 0.0000 0.0168 -0.0179 0.0000 0.0289 0.0155 0.0000 0.0000 0.2227 0.0056 0.0218 0.0000 0.0000 0.0068 -0.0079 0.0000 0.0000 0.0050 -0.0106 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.176261 AX2:C0.109646 Kappa=1.020604;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-1-phenyl-2-phosphinoprop-2-en-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-1-phenyl-2-phosphinoprop-2-en-1-one !Degree of planarity (1 is planar): 0.998493. C1.5c[1.5n1h]1p[1h1h]1c 4.1958 0.0000 -0.0075 0.0108 0.0000 -0.0798 0.0000 0.0000 -0.0217 -0.0060 0.0000 -0.0012 0.0135 0.0000 0.0000 0.2096 -0.0064 0.0152 0.0000 0.0000 0.0075 -0.0030 0.0000 0.0000 -0.0247 0.0115 Symmetrie: mz KS: X:P(4) Y:C(5) AX2:C0.161579 AX1:P-0.050728 Kappa=1.007545;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(amino(hydroxy)methylene)-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(amino(hydroxy)methylene)-pentane-2.4-dione !Degree of planarity (1 is planar): 0.999191. C1.5c[1.5n1o]1c1c 4.0985 0.0000 -0.0108 0.0016 0.0000 -0.0499 0.0000 0.0000 -0.0154 -0.0026 0.0000 0.0083 0.0004 0.0000 0.0000 0.2049 0.0162 0.0248 0.0000 0.0000 -0.0004 0.0036 0.0000 0.0000 0.0190 -0.0003 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.128823 AX2:C0.069460 Kappa=1.016453;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5n1o]1n1h 3.8066 0.0000 -0.0621 0.0121 0.0000 -0.0109 0.0000 0.0000 -0.0668 -0.0207 0.0000 -0.0105 0.0213 0.0000 0.0000 0.1915 0.0190 0.0304 0.0000 0.0000 -0.0037 -0.0024 0.0000 0.0000 -0.0198 0.0014 Symmetrie: mz KS: X:N(6) Y:C(3) AX2:C0.161338 AX1:N0.073142 Kappa=1.023819;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(amino(hydroxy)methylene)cyclohexane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(amino(hydroxy)methylene)cyclohexane-1.3-dione !Degree of planarity (1 is planar): 0.999602. C1.5c[1.5o1.5n]1.5c[1.5o1c]1.5c[1.5o1c] 4.1323 0.0000 0.0000 0.0000 -0.0174 0.0114 0.0000 0.0000 -0.0646 0.0000 0.1897 0.0000 0.0000 0.1297 0.0000 0.0000 0.0000 0.0270 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0187 0.0000 Symmetrie: mm2 KS: Z:C(9) Y:C(2) AX1:C0.107768 AX2:C0.107586 Kappa=1.017451;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5o1.5o]1.5c[1.5o1c]1.5c[1.5o1h] 4.1213 0.0000 0.0091 -0.0051 0.0000 -0.0647 0.0000 0.0000 0.0123 0.0116 0.0000 0.0037 -0.0041 0.0000 0.0000 0.2095 -0.0238 0.0276 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0093 0.0274 Symmetrie: mz KS: X:C(4) Y:C(6) AX1:C0.114176 AX2:C0.110912 Kappa=1.015733;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-carbamoyl-3-oxocyclohex-1-enolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-carbamoyl-3-oxocyclohex-1-enolate !Degree of planarity (1 is planar): 0.999312. C1.5c[1.5o1c]1.5c[1.5o1c]1c 4.1455 0.0000 0.0146 0.0106 0.0000 -0.0570 0.0000 0.0000 0.0136 -0.0108 0.0000 0.0144 0.0126 0.0000 0.0000 0.2090 -0.0023 0.0258 0.0000 0.0000 0.0032 -0.0007 0.0000 0.0000 -0.0056 -0.0073 Symmetrie: mz KS: X:C(5) Y:C(10) AX1:C0.111041 AX2:C0.087873 Kappa=1.012112;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylacetonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylacetonate_anion !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5o1c]1.5c[1.5o1c]1h 4.0531 0.0000 0.0122 0.0240 0.0000 -0.0587 0.0000 0.0000 0.0211 -0.0279 0.0000 0.0078 0.0148 0.0000 0.0000 0.2048 0.0429 0.0333 0.0000 0.0000 0.0019 -0.0028 0.0000 0.0000 -0.0059 -0.0203 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.118127 AX2:C0.118078 Kappa=1.016012;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-hydroxy-4-phenylbut-3-en-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-hydroxy-4-phenylbut-3-en-2-one !Degree of planarity (1 is planar): 0.999987. C1.5c[1.5o1c]1.5c[1o@6c]1h 4.0205 0.0000 0.0111 0.0191 0.0000 -0.0939 0.0000 0.0000 0.0106 -0.0115 0.0000 0.0228 0.0119 0.0000 0.0000 0.2155 0.0098 0.0273 0.0000 0.0000 0.0070 -0.0037 0.0000 0.0000 0.0075 -0.0070 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.141057 AX2:C0.102995 Kappa=1.016617;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-hydroxy-methylene-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-hydroxy-methylene-pentane-2.4-dione !Degree of planarity (1 is planar): 0.999999. C1.5c[1.5o1c]1c1c 4.0813 0.0000 0.0000 0.0000 -0.0011 -0.0652 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.2016 0.0370 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 Symmetrie: 3 KS: X:C(4) Y:C(2) AX1:C0.138520 AX2:C0.069538 Kappa=1.015983;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 0.999969. C1.5c[1.5o1h]1.5c[1.5c1s]1h 3.9853 0.0000 0.0028 0.0259 0.0000 -0.1087 0.0000 0.0000 0.0137 -0.0126 0.0000 0.0276 0.0189 0.0000 0.0000 0.2165 0.0187 0.0267 0.0000 0.0000 0.0070 -0.0013 0.0000 0.0000 -0.0014 -0.0192 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.174660 AX2:C0.098808 Kappa=1.016036;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-2-phosphinoacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-2-phosphinoacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5o1h]1.5c[1.5n1h]1p[1h1h] 4.2129 0.0000 0.0019 0.0036 0.0000 -0.0843 0.0000 0.0000 0.0152 -0.0174 0.0000 0.0079 -0.0039 0.0000 0.0000 0.2100 -0.0036 0.0185 0.0000 0.0000 0.0016 0.0098 0.0000 0.0000 0.0201 0.0178 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.160909 AX2:C0.096224 Kappa=1.004597;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-hydroxy-2-methylbut-2-enal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-hydroxy-2-methylbut-2-enal !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5o1h]1.5c[1o1c]1c 4.1398 0.0000 0.0137 0.0120 0.0000 -0.0964 0.0000 0.0000 0.0124 -0.0068 0.0000 0.0250 0.0179 0.0000 0.0000 0.2198 -0.0165 0.0224 0.0000 0.0000 0.0030 -0.0011 0.0000 0.0000 0.0117 0.0040 Symmetrie: mz KS: X:C(5) Y:C(3) AX1:C0.160827 AX2:C0.109500 Kappa=1.012391;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydroxy-3-phenylacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydroxy-3-phenylacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5c[1.5o1h]1.5c[1o@6c]1h 4.0210 0.0000 0.0141 0.0229 0.0000 -0.1002 0.0000 0.0000 0.0138 -0.0100 0.0000 0.0204 0.0132 0.0000 0.0000 0.2160 -0.0084 0.0266 0.0000 0.0000 0.0053 -0.0044 0.0000 0.0000 0.0067 -0.0047 Symmetrie: mz KS: X:C(2) Y:C(10) AX1:C0.161588 AX2:C0.115307 Kappa=1.017836;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion !Degree of planarity (1 is planar): 0.938000. C1.5c[1.5o1o]1.5c[1.5o1o]1c 4.1201 0.0000 0.0042 0.0081 0.0000 -0.0346 0.0000 0.0000 0.0062 -0.0107 0.0000 0.0073 0.0139 0.0000 0.0000 0.1930 0.0101 0.0293 0.0000 0.0000 -0.0038 0.0081 0.0000 0.0000 -0.0040 -0.0086 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.123009 AX2:C0.123000 Kappa=1.012073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(1-hydroxyethylidene)-3_4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-8-hydroxy-2-(1-hydroxyethylidene)-3_4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 0.992426. C1.5c[1.5o@6c]1.5c[1o1c]1c 4.0787 0.0000 0.0218 0.0052 0.0000 -0.0906 0.0000 0.0000 0.0190 -0.0048 0.0000 0.0284 0.0139 0.0000 0.0000 0.2164 -0.0104 0.0230 0.0000 0.0000 0.0038 0.0041 0.0000 0.0000 0.0013 0.0039 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.164035 AX2:C0.099172 Kappa=1.017644;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 0.997721. C1.5c[1.5o@6c]1.5c[1o1h]1c 4.0910 0.0000 0.0293 0.0043 0.0000 -0.1074 0.0000 0.0000 0.0244 -0.0026 0.0000 0.0328 0.0115 0.0000 0.0000 0.2204 -0.0084 0.0211 0.0000 0.0000 0.0065 0.0028 0.0000 0.0000 0.0047 0.0100 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.179376 AX2:C0.092623 Kappa=1.016869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione !Degree of planarity (1 is planar): 0.999999. C1.5c[1.5s1c]1.5c[1.5c1s]1h 3.9099 0.0000 0.0021 0.0105 0.0000 -0.1129 0.0000 0.0000 0.0109 -0.0142 0.0000 0.0209 0.0248 0.0000 0.0000 0.2109 0.0576 0.0237 0.0000 0.0000 0.0119 -0.0053 0.0000 0.0000 0.0057 -0.0256 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.165100 AX2:C0.115167 Kappa=1.021068;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid !Degree of planarity (1 is planar): 1.000000. C1.5c[1s1c]@5c1h 3.8844 0.0000 0.0294 0.0121 0.0000 -0.1079 0.0000 0.0000 0.0305 -0.0114 0.0000 0.0235 0.0102 0.0000 0.0000 0.2155 0.0093 0.0255 0.0000 0.0000 0.0069 -0.0042 0.0000 0.0000 -0.0137 0.0068 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.166646 AX2:C0.132307 Kappa=1.019957;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 0.998872. C1.5c[2c1h]1.5c[1.5c1h]1s[1n] 4.1228 0.0000 0.0370 -0.0285 0.0000 -0.1682 0.0000 0.0000 0.0945 0.0485 0.0000 0.0310 -0.0051 0.0000 0.0000 0.2116 -0.0364 0.0061 0.0000 0.0000 0.0112 -0.0019 0.0000 0.0000 -0.0341 0.0110 Symmetrie: mz KS: X:C(3) Y:S(5) AX1:C0.174660 AX2:S0.020949 Kappa=1.005258;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. C1.5c[2c1h]@5c1h 3.9418 0.0000 0.0437 0.0178 0.0000 -0.2175 0.0000 0.0000 0.0329 -0.0033 0.0000 0.0349 0.0106 0.0000 0.0000 0.2326 -0.0152 0.0181 0.0000 0.0000 0.0080 -0.0094 0.0000 0.0000 -0.0008 0.0007 Symmetrie: mz KS: X:C(2) Y:C(7) AX1:C0.187057 AX2:C0.093434 Kappa=1.019249;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyne/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propyne !Degree of planarity (1 is planar): 0.000000. C1.5c[3c]1h1h1h 3.7736 0.0000 0.0000 0.0000 -0.0081 -0.0094 0.0000 0.0000 0.0000 0.0000 0.2215 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1656 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0658 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(2) Y:H(5) AX1:C0.084730 AX2:H0.024625 Kappa=1.022968;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-4H-pyran-4-ylidene-malononitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-4H-pyran-4-ylidene-malononitrile !Degree of planarity (1 is planar): 1.000000. C1.5c[3n]1.5c[3n]@6c 4.0688 0.0000 0.0000 0.0000 0.0463 0.0573 0.0000 0.0000 -0.0431 0.0000 0.1939 0.0000 0.0000 0.1788 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 0.0106 0.0000 Symmetrie: mm2 KS: Z:C(6) Y:C(2) AX1:C0.156954 AX2:C0.119219 Kappa=1.023097;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylisothiocyanate !Degree of planarity (1 is planar): 0.000000. C1.5c[3n]1h1h1h 3.9034 0.0000 0.0000 0.0000 -0.0213 -0.0339 0.0000 0.0000 0.0000 0.0000 0.2315 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1778 0.0366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0694 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(1) Y:H(7) AX1:C0.090700 AX2:H0.024080 Kappa=1.008161;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(isothiazol-5(2H)-ylidene)propane-2-thione_ylid !Degree of planarity (1 is planar): 1.000000. C1.5c[@5c1h]1s1c 4.1341 0.0000 -0.0087 0.0364 0.0000 -0.1924 0.0000 0.0000 -0.0299 -0.0264 0.0000 0.0089 0.0305 0.0000 0.0000 0.2301 -0.0092 0.0061 0.0000 0.0000 0.0096 -0.0152 0.0000 0.0000 -0.0149 0.0078 Symmetrie: mz KS: X:S(3) Y:C(4) AX2:C0.166646 AX1:S0.082195 Kappa=1.002917;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-methyl-cyano-guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-methyl-cyano-guanidine !Degree of planarity (1 is planar): 0.999975. C1.5n[1.5c]1.5n[1c1h]1.5n[1c1h] 4.0131 0.0000 0.0395 -0.0107 0.0000 -0.2074 0.0000 0.0000 0.0399 -0.0154 0.0000 0.0115 -0.0016 0.0000 0.0000 0.3080 -0.0471 0.0038 0.0000 0.0000 0.0096 -0.0004 0.0000 0.0000 -0.0175 0.0014 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.148813 AX2:N0.112177 Kappa=1.015015;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-diphenylmethylenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-diphenylmethylenehydrazine !Degree of planarity (1 is planar): 0.999915. C1.5n[1.5n]@6c@6c 4.0690 0.0000 0.0431 0.0040 0.0000 -0.1378 0.0000 0.0000 0.0323 -0.0170 0.0000 0.0382 0.0119 0.0000 0.0000 0.2484 -0.0231 0.0072 0.0000 0.0000 0.0147 0.0035 0.0000 0.0000 0.0014 0.0057 Symmetrie: mz KS: X:N(14) Y:C(8) AX1:N0.178140 AX2:C0.059179 Kappa=1.018780;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(amino(methylamino)methylene)-N-methylmethanaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(amino(methylamino)methylene)-N-methylmethanaminium_cation !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1c]1.5n[1c1h]1.5n[1h1h] 4.0084 0.0000 0.0108 0.0075 0.0000 -0.2076 0.0000 0.0000 0.0060 -0.0024 0.0000 0.0085 0.0080 0.0000 0.0000 0.3246 0.0028 0.0014 0.0000 0.0000 -0.0029 0.0004 0.0000 0.0000 -0.0005 0.0013 Symmetrie: mz KS: X:N(5) Y:N(3) AX1:N0.127734 AX2:N0.126371 Kappa=1.017946;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylmethantriamin_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylmethantriamin_cation !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1c]1.5n[1h1h]1.5n[1h1h] 4.0189 0.0000 0.0000 0.0000 0.0001 -0.2154 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.3255 0.0008 0.0034 0.0000 0.0000 0.0000 0.0000 0.0003 0.0315 0.0000 0.0000 Symmetrie: 3 KS: X:N(1) Y:N(9) AX1:N0.135591 AX2:N0.123210 Kappa=1.016033;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylacetamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylacetamidine !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1c]1.5n[1h1h]1c 4.1350 0.0000 -0.0020 -0.0144 0.0000 -0.2290 0.0000 0.0000 0.0025 0.0115 0.0000 0.0172 0.0074 0.0000 0.0000 0.2929 -0.0111 0.0052 0.0000 0.0000 0.0080 -0.0185 0.0000 0.0000 -0.0006 0.0252 Symmetrie: mz KS: X:N(3) Y:N(6) AX1:N0.147774 AX2:N0.133432 Kappa=1.010253;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbiguanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbiguanidinium !Degree of planarity (1 is planar): 0.999158. C1.5n[1c1c]1.5n[1h1h]1n 3.9996 0.0000 0.0317 0.0277 0.0000 -0.1852 0.0000 0.0000 0.0352 -0.0359 0.0000 0.0197 0.0189 0.0000 0.0000 0.3055 0.0169 0.0047 0.0000 0.0000 0.0091 -0.0230 0.0000 0.0000 -0.0296 -0.0171 Symmetrie: mz KS: X:N(7) Y:N(10) AX1:N0.153643 AX2:N0.130058 Kappa=1.015527;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1h]1.5c[1n1h]1o 4.0552 0.0000 0.0063 -0.0741 0.0000 -0.1915 0.0000 0.0000 0.0087 0.0863 0.0000 -0.0004 -0.0495 0.0000 0.0000 0.3047 -0.0195 0.0056 0.0000 0.0000 0.0069 0.0149 0.0000 0.0000 0.0134 0.0568 Symmetrie: mz KS: X:N(2) Y:O(4) AX1:N0.127256 AX2:O0.053403 Kappa=1.009459;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-5H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-5H-pyrrol-2-amine !Degree of planarity (1 is planar): 0.997372. C1.5n[1c1h]1.5n[1c]1c 4.0249 0.0000 0.0657 -0.0345 0.0000 -0.1880 0.0000 0.0000 0.0493 -0.0101 0.0000 0.0301 -0.0091 0.0000 0.0000 0.2747 0.0404 0.0029 0.0000 0.0000 0.0098 -0.0024 0.0000 0.0000 -0.0059 -0.0042 Symmetrie: mz KS: X:N(4) Y:N(2) AX1:N0.169485 AX2:N0.094431 Kappa=1.018659;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylguanidium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylguanidium_cation !Degree of planarity (1 is planar): 0.999995. C1.5n[1c1h]1.5n[1h1h]1.5n[1h1h] 4.0292 0.0000 0.0000 0.0000 0.0074 0.1201 0.0000 0.0000 -0.1851 0.0000 0.2822 0.0000 0.0000 0.2180 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0004 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:N(8) AX1:N0.135050 AX2:N0.130094 Kappa=1.013554;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-N-methylformamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-N-methylformamidine_cation !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1h]1.5n[1h1h]1h 3.9256 0.0000 0.0053 -0.0089 0.0000 -0.2391 0.0000 0.0000 0.0027 -0.0077 0.0000 0.0168 0.0158 0.0000 0.0000 0.2880 0.0315 0.0121 0.0000 0.0000 0.0149 -0.0275 0.0000 0.0000 -0.0062 -0.0002 Symmetrie: mz KS: X:N(3) Y:N(1) AX1:N0.157953 AX2:N0.149307 Kappa=1.020885;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylamine_cation !Degree of planarity (1 is planar): 0.997682. C1.5n[1c1h]1.5n[1h1h]1s[1h] 4.0861 0.0000 0.0031 -0.0105 0.0000 -0.2208 0.0000 0.0000 0.0136 -0.0140 0.0000 0.0026 -0.0037 0.0000 0.0000 0.2949 0.0139 0.0076 0.0000 0.0000 0.0010 -0.0054 0.0000 0.0000 0.0079 0.0234 Symmetrie: mz KS: X:N(4) Y:N(3) AX1:N0.144715 AX2:N0.137985 Kappa=1.006332;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylaminoethylidene-cyclohexa-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylaminoethylidene-cyclohexa-2.4-dienone !Degree of planarity (1 is planar): 1.000000. C1.5n[1c1h]@6c1c 4.0147 0.0000 -0.0100 0.0293 0.0000 -0.2148 0.0000 0.0000 -0.0157 -0.0242 0.0000 0.0065 0.0217 0.0000 0.0000 0.2547 -0.0035 0.0084 0.0000 0.0000 0.0045 -0.0092 0.0000 0.0000 0.0148 -0.0047 Symmetrie: mz KS: X:N(3) Y:C(5) AX1:N0.142229 AX2:C0.117044 Kappa=1.015807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminothiazol-2-5H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminothiazol-2-5H-one !Degree of planarity (1 is planar): 1.000000. C1.5n[1c]1.5n[1h1h]1c 3.9540 0.0000 0.0640 -0.0188 0.0000 -0.2187 0.0000 0.0000 0.0586 -0.0167 0.0000 0.0210 0.0037 0.0000 0.0000 0.2738 0.0051 0.0092 0.0000 0.0000 0.0195 -0.0088 0.0000 0.0000 -0.0085 0.0122 Symmetrie: mz KS: X:N(3) Y:N(5) AX1:N0.174684 AX2:N0.121010 Kappa=1.018941;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-imino-3-methyl-4-aminopent-3ene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-imino-3-methyl-4-aminopent-3ene !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1.5c[1.5c1c]1c 4.0592 0.0000 -0.0279 0.0427 0.0000 -0.1879 0.0000 0.0000 -0.0236 -0.0514 0.0000 -0.0222 0.0362 0.0000 0.0000 0.2604 0.0182 0.0036 0.0000 0.0000 0.0080 -0.0160 0.0000 0.0000 0.0285 -0.0089 Symmetrie: mz KS: X:N(5) Y:C(1) AX2:C0.159339 AX1:N0.114060 Kappa=1.011313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.997979. C1.5n[1h1h]1.5c[1.5c1h]1c 4.0444 0.0000 0.0555 -0.0215 0.0000 -0.1935 0.0000 0.0000 0.0548 0.0151 0.0000 0.0444 -0.0014 0.0000 0.0000 0.2566 0.0062 0.0080 0.0000 0.0000 0.0183 -0.0041 0.0000 0.0000 -0.0256 0.0042 Symmetrie: mz KS: X:C(7) Y:N(10) AX1:C0.176261 AX2:N0.096257 Kappa=1.014865;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-2-phosphinoacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-2-phosphinoacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1.5c[1.5c1p]1h 3.9071 0.0000 -0.0246 0.0306 0.0000 -0.2140 0.0000 0.0000 -0.0198 -0.0421 0.0000 -0.0089 0.0357 0.0000 0.0000 0.2537 0.0372 0.0165 0.0000 0.0000 0.0146 -0.0216 0.0000 0.0000 0.0291 -0.0240 Symmetrie: mz KS: X:N(6) Y:C(2) AX2:C0.160909 AX1:N0.129642 Kappa=1.016937;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(amino(hydroxy)methylene)-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(amino(hydroxy)methylene)-pentane-2.4-dione !Degree of planarity (1 is planar): 0.998568. C1.5n[1h1h]1.5c[1c1c]1o 4.0411 0.0000 0.0068 -0.0686 0.0000 -0.2101 0.0000 0.0000 0.0310 0.0722 0.0000 -0.0006 -0.0423 0.0000 0.0000 0.3037 -0.0477 0.0014 0.0000 0.0000 0.0088 0.0117 0.0000 0.0000 0.0496 0.0451 Symmetrie: mz KS: X:N(8) Y:O(9) AX1:N0.138836 AX2:O0.056728 Kappa=1.009193;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-1-phenyl-2-phosphinoprop-2-en-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-1-phenyl-2-phosphinoprop-2-en-1-one !Degree of planarity (1 is planar): 0.999914. C1.5n[1h1h]1.5c[1p1c]1h 3.9229 0.0000 -0.0251 0.0277 0.0000 -0.2059 0.0000 0.0000 -0.0145 -0.0421 0.0000 -0.0137 0.0369 0.0000 0.0000 0.2518 0.0443 0.0155 0.0000 0.0000 0.0150 -0.0231 0.0000 0.0000 0.0319 -0.0255 Symmetrie: mz KS: X:N(6) Y:C(2) AX1:N0.126192 Kappa=1.016725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dinitroethene-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dinitroethene-1.1-diamine !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1.5n[1h1h]1.5c[1n1n] 4.0059 0.0000 0.0000 0.0000 0.0104 0.1212 0.0000 0.0000 -0.1727 0.0000 0.2498 0.0000 0.0000 0.1999 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0260 0.0000 0.0000 0.0000 -0.0073 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:N(3) AX2:N0.124989 AX1:C0.117462 Kappa=1.015196;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/guanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1.5n[1h1h]1.5n[1h1h] 4.0447 0.0000 0.0000 0.0000 -0.0003 0.1194 0.0000 0.0000 -0.1972 0.0000 0.2908 0.0000 0.0000 0.2122 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 0.0005 0.0000 Symmetrie: mm2 KS: Z:N(3) Y:N(2) AX1:N0.132190 AX2:N0.132187 Kappa=1.010737;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamidine_cation !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1.5n[1h1h]@6c 4.0161 0.0000 -0.0108 -0.0197 0.0000 -0.2505 0.0000 0.0000 -0.0105 0.0185 0.0000 0.0014 0.0032 0.0000 0.0000 0.2992 -0.0003 0.0043 0.0000 0.0000 0.0062 -0.0100 0.0000 0.0000 0.0118 0.0217 Symmetrie: mz KS: X:N(5) Y:N(1) AX1:N0.139481 AX2:N0.139474 Kappa=1.015519;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethaniminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethaniminium_cation !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]1c1h 3.8969 0.0000 -0.0053 0.0185 0.0000 -0.3002 0.0000 0.0000 -0.0145 -0.0215 0.0000 0.0268 0.0139 0.0000 0.0000 0.2580 0.0309 0.0118 0.0000 0.0000 0.0213 -0.0164 0.0000 0.0000 0.0179 -0.0076 Symmetrie: mz KS: X:N(1) Y:C(5) AX1:N0.180055 AX2:C0.075484 Kappa=1.017198;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-1-aminoethylidene-3H-chromene-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethylidene-3H-chromene-2.4-dione !Degree of planarity (1 is planar): 1.000000. C1.5n[1h1h]@6c1c 4.1866 0.0000 0.0229 0.0309 0.0000 -0.2561 0.0000 0.0000 0.0073 -0.0084 0.0000 -0.0160 0.0200 0.0000 0.0000 0.3189 0.0308 0.0068 0.0000 0.0000 0.0023 -0.0088 0.0000 0.0000 0.0824 0.0161 Symmetrie: mz KS: X:N(15) Y:C(12) AX1:N0.138003 AX2:C0.127245 Kappa=1.005450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(amino(phenyl)methylene)indolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(amino(phenyl)methylene)indolin-2-one !Degree of planarity (1 is planar): 0.999905. C1.5n[1h1h]@6c@5c 4.0153 0.0000 -0.0380 0.0224 0.0000 -0.1974 0.0000 0.0000 -0.0400 -0.0380 0.0000 -0.0231 0.0348 0.0000 0.0000 0.2593 0.0382 0.0069 0.0000 0.0000 0.0052 -0.0135 0.0000 0.0000 0.0350 -0.0164 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.167685 AX1:N0.104556 Kappa=1.017296;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-imino-3-methyl-4-aminopent-3ene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-imino-3-methyl-4-aminopent-3ene !Degree of planarity (1 is planar): 1.000000. C1.5n[1h]1.5c[1.5c1c]1c 4.0278 0.0000 0.0317 0.0129 0.0000 -0.2085 0.0000 0.0000 0.0380 -0.0206 0.0000 0.0305 0.0119 0.0000 0.0000 0.2513 0.0055 0.0063 0.0000 0.0000 0.0205 -0.0054 0.0000 0.0000 -0.0049 0.0008 Symmetrie: mz KS: X:N(7) Y:C(1) AX1:N0.164828 AX2:C0.085640 Kappa=1.013416;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylguanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylguanidine !Degree of planarity (1 is planar): 0.999485. C1.5n[1h]1n1n 4.0638 0.0000 0.0784 -0.0014 0.0000 -0.1971 0.0000 0.0000 0.0772 -0.0131 0.0000 0.0438 0.0021 0.0000 0.0000 0.2889 -0.0395 -0.0063 0.0000 0.0000 0.0199 -0.0047 0.0000 0.0000 -0.0529 0.0217 Symmetrie: mz KS: X:N(9) Y:N(1) AX1:N0.183019 AX2:N0.080170 Kappa=1.008869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. C1.5n[1h]@6c1h 3.9757 0.0000 0.0471 0.0191 0.0000 -0.1956 0.0000 0.0000 0.0646 -0.0193 0.0000 0.0391 0.0182 0.0000 0.0000 0.2433 0.0412 0.0086 0.0000 0.0000 0.0255 -0.0131 0.0000 0.0000 -0.0171 -0.0344 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.181666 AX2:C0.084167 Kappa=1.016249;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biguanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. C1.5n[1n1c]1.5n[1h1h]1h 3.9445 0.0000 -0.0003 -0.0100 0.0000 -0.2343 0.0000 0.0000 0.0155 -0.0043 0.0000 0.0078 0.0212 0.0000 0.0000 0.2904 0.0458 0.0136 0.0000 0.0000 0.0134 -0.0182 0.0000 0.0000 0.0033 0.0007 Symmetrie: mz KS: X:N(3) Y:N(4) AX1:N0.151740 AX2:N0.146310 Kappa=1.015715;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-N-hydroxyacetimidoyl_cyanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-N-hydroxyacetimidoyl_cyanide !Degree of planarity (1 is planar): 0.999735. C1.5n[1o]1.5c[3n]1c 4.0539 0.0000 0.0471 -0.0219 0.0000 -0.1523 0.0000 0.0000 0.0442 0.0188 0.0000 0.0417 0.0004 0.0000 0.0000 0.2570 -0.0500 0.0122 0.0000 0.0000 0.0047 0.0079 0.0000 0.0000 0.0034 0.0196 Symmetrie: mz KS: X:N(5) Y:C(3) AX1:N0.182424 AX2:C0.105926 Kappa=1.021039;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-sulfamoylethanimidamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-sulfamoylethanimidamide !Degree of planarity (1 is planar): 0.999771. C1.5n[1s]1.5n[1h1h]1c 4.0151 0.0000 0.0215 -0.0088 0.0000 -0.2220 0.0000 0.0000 0.0378 0.0095 0.0000 0.0252 0.0102 0.0000 0.0000 0.2810 0.0620 0.0021 0.0000 0.0000 0.0166 -0.0109 0.0000 0.0000 -0.0162 0.0034 Symmetrie: mz KS: X:N(4) Y:N(3) AX1:N0.165864 AX2:N0.118380 Kappa=1.012666;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylguanidinsilantrichlorid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylguanidinsilantrichlorid !Degree of planarity (1 is planar): 0.999867. C1.5n[1si1c]1.5n[1si1c]1.5n[1h1h] 3.9216 0.0000 0.0283 -0.0009 0.0000 -0.2149 0.0000 0.0000 0.0299 -0.0041 0.0000 0.0163 -0.0013 0.0000 0.0000 0.2669 0.0995 0.0080 0.0000 0.0000 0.0005 -0.0109 0.0000 0.0000 -0.0392 0.0036 Symmetrie: mz KS: X:N(5) Y:N(1) AX1:N0.156017 AX2:N0.119739 Kappa=1.011446;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-[2-phenylhydrazono]cyclopentane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-[2-phenylhydrazono]cyclopentane-1.3-dione !Degree of planarity (1 is planar): 1.000000. C1.5n[2n]1.5c[1.5o1c]1c 4.1091 0.0000 -0.0047 0.0005 0.0000 -0.1147 0.0000 0.0000 0.0118 0.0102 0.0000 0.0018 0.0001 0.0000 0.0000 0.2438 0.0308 0.0276 0.0000 0.0000 0.0067 -0.0026 0.0000 0.0000 0.0122 -0.0126 Symmetrie: mz KS: X:N(8) Y:C(5) AX1:N0.146026 AX2:C0.087233 Kappa=1.021197;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-thiazol-2-yl-guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-thiazol-2-yl-guanidine !Degree of planarity (1 is planar): 0.999124. C1.5n[@5c]1.5n[1h1h]1.5n[1h1h] 3.9945 0.0000 0.0000 0.0000 0.0608 0.1596 0.0000 0.0000 -0.1367 0.0000 0.2347 0.0000 0.0000 0.2098 0.0000 0.0000 0.0000 -0.0400 0.0000 0.0000 -0.0207 0.0000 0.0000 0.0000 0.0047 0.0000 Symmetrie: mm2 KS: Z:N(4) Y:N(3) AX1:N0.177718 AX2:N0.089489 Kappa=1.012204;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenyl-4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenyl-4H-inden-5-amine !Degree of planarity (1 is planar): 0.995512. C1.5n[@6c1c]1.5c[1.5c1h]1c 4.0221 0.0000 0.0497 -0.0192 0.0000 -0.1793 0.0000 0.0000 0.0511 0.0171 0.0000 0.0365 0.0032 0.0000 0.0000 0.2532 0.0110 0.0085 0.0000 0.0000 0.0188 -0.0026 0.0000 0.0000 -0.0271 0.0071 Symmetrie: mz KS: X:C(7) Y:N(10) AX1:C0.167385 AX2:N0.091630 Kappa=1.018010;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenyl-4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenyl-4H-inden-5-amine !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyrrolidine-2-ylidene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyrrolidine-2-ylidene_cation !Degree of planarity (1 is planar): 0.999585. C1.5n[@6c1c]1c1h 3.7727 0.0000 -0.0136 0.0236 0.0000 -0.2339 0.0000 0.0000 -0.0288 -0.0053 0.0000 0.0287 0.0059 0.0000 0.0000 0.2260 -0.0229 0.0144 0.0000 0.0000 0.0172 -0.0105 0.0000 0.0000 0.0091 -0.0046 Symmetrie: mz KS: X:N(1) Y:C(9) AX1:N0.177712 AX2:C0.059265 Kappa=1.026296;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-(1-(phenylamino)ethylidene)methanaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-(1-(phenylamino)ethylidene)methanaminium !Degree of planarity (1 is planar): 0.999746. C1.5n[@6c1h]1.5n[1c1c]1c 3.9968 0.0000 0.0000 -0.0126 0.0028 0.1051 0.0000 0.0150 -0.1850 0.0000 0.2342 0.0000 -0.0112 0.1877 0.0000 0.0000 0.0059 0.0125 0.0000 0.0218 0.0025 0.0000 0.0000 -0.0063 0.0094 0.0000 Symmetrie: mx KS: Z:N(10) Y:N(3) AX1:N0.138654 AX2:N0.131552 Kappa=1.017667;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethoxymethylbenzenamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethoxymethylbenzenamine_cation !Degree of planarity (1 is planar): 0.996814. C1.5n[@6c1h]1.5n[1c1h]1s[1c] 4.0666 0.0000 -0.0072 -0.0115 0.0000 -0.2091 0.0000 0.0000 0.0143 -0.0096 0.0000 0.0031 -0.0027 0.0000 0.0000 0.2802 -0.0141 0.0098 0.0000 0.0000 0.0061 -0.0013 0.0000 0.0000 0.0057 0.0114 Symmetrie: mz KS: X:N(2) Y:N(4) AX1:N0.141812 AX2:N0.130204 Kappa=1.010145;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylbenzenamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylbenzenamine_cation !Degree of planarity (1 is planar): 0.999997. C1.5n[@6c1h]1.5n[1c1h]1s[1h] 4.1178 0.0000 -0.0007 -0.0041 0.0000 -0.2106 0.0000 0.0000 0.0203 -0.0237 0.0000 0.0014 -0.0012 0.0000 0.0000 0.2893 -0.0020 0.0065 0.0000 0.0000 0.0057 -0.0005 0.0000 0.0000 0.0080 -0.0028 Symmetrie: mz KS: X:N(2) Y:N(4) AX1:N0.143500 AX2:N0.131831 Kappa=1.007374;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylacetamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylacetamidine !Degree of planarity (1 is planar): 0.999977. C1.5n[@6c1h]1.5n[1h1h]1c 4.1210 0.0000 -0.0068 -0.0103 0.0000 -0.2497 0.0000 0.0000 -0.0023 0.0182 0.0000 0.0114 0.0086 0.0000 0.0000 0.2973 -0.0026 0.0035 0.0000 0.0000 0.0062 -0.0122 0.0000 0.0000 0.0017 0.0262 Symmetrie: mz KS: X:N(3) Y:N(10) AX1:N0.145610 AX2:N0.138307 Kappa=1.008989;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-thiomethylaminphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-thiomethylaminphenyl !Degree of planarity (1 is planar): 1.000000. C1.5n[@6c1h]1.5n[1h1h]1s[1h] 4.1362 0.0000 0.0022 -0.0149 0.0000 -0.2239 0.0000 0.0000 0.0090 -0.0122 0.0000 0.0027 -0.0057 0.0000 0.0000 0.2929 -0.0084 0.0040 0.0000 0.0000 0.0029 0.0007 0.0000 0.0000 -0.0058 0.0009 Symmetrie: mz KS: X:N(4) Y:N(1) AX1:N0.138969 AX2:N0.133239 Kappa=1.004409;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline !Degree of planarity (1 is planar): 0.998551. C1.5n[@6c1h]@6c@5c 4.0380 0.0000 0.0533 -0.0247 0.0000 -0.1738 0.0000 0.0000 0.0617 0.0208 0.0000 0.0403 -0.0001 0.0000 0.0000 0.2525 0.0167 0.0022 0.0000 0.0000 0.0154 -0.0064 0.0000 0.0000 -0.0435 0.0046 Symmetrie: mz KS: X:C(14) Y:N(12) AX1:C0.165422 AX2:N0.088414 Kappa=1.016411;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-N.N-dimethyl-N-phenylfuran-3-carboxamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-N.N-dimethyl-N-phenylfuran-3-carboxamidine !Degree of planarity (1 is planar): 0.998337. C1.5n[@6c]1n@5c 3.9917 0.0000 0.0504 -0.0140 0.0000 -0.1780 0.0000 0.0000 0.0541 0.0017 0.0000 0.0316 0.0021 0.0000 0.0000 0.2686 -0.0303 0.0004 0.0000 0.0000 0.0178 -0.0107 0.0000 0.0000 -0.0305 0.0269 Symmetrie: mz KS: X:N(10) Y:N(2) AX1:N0.179569 AX2:N0.080923 Kappa=1.019042;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1.5c]1c 4.0347 0.0000 0.0287 0.0146 0.0000 -0.2602 0.0000 0.0000 0.0355 -0.0010 0.0000 0.0015 0.0125 0.0000 0.0000 0.2906 0.0169 0.0092 0.0000 0.0000 0.0135 -0.0086 0.0000 0.0000 0.0012 0.0097 Symmetrie: mz KS: X:O(9) Y:C(3) AX1:O0.152583 AX2:C0.097342 Kappa=1.010215;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1.5c]1h 3.9285 0.0000 -0.0348 0.0074 0.0000 -0.2484 0.0000 0.0000 -0.0307 -0.0211 0.0000 -0.0161 -0.0046 0.0000 0.0000 0.2761 0.0057 0.0178 0.0000 0.0000 -0.0191 0.0018 0.0000 0.0000 0.0045 -0.0176 Symmetrie: mz KS: X:H(13) Y:O(5) AX2:O0.156283 AX1:H0.018762 Kappa=1.012933;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-carbamoyl-3-oxocyclohex-1-enolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-carbamoyl-3-oxocyclohex-1-enolate !Degree of planarity (1 is planar): 0.999108. C1.5o1.5c[1.5c1c]1c 4.0227 0.0000 0.0238 0.0188 0.0000 -0.2256 0.0000 0.0000 0.0497 -0.0340 0.0000 -0.0012 0.0212 0.0000 0.0000 0.2656 0.0369 0.0068 0.0000 0.0000 0.0144 -0.0166 0.0000 0.0000 -0.0159 -0.0240 Symmetrie: mz KS: X:O(6) Y:C(4) AX1:O0.142564 AX2:C0.111041 Kappa=1.010735;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-hydroxy-2-methylbut-2-enal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-hydroxy-2-methylbut-2-enal !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1c]1h 3.9043 0.0000 0.0278 0.0321 0.0000 -0.2409 0.0000 0.0000 0.0412 -0.0202 0.0000 0.0004 0.0164 0.0000 0.0000 0.2689 0.0280 0.0157 0.0000 0.0000 0.0073 -0.0174 0.0000 0.0000 -0.0160 -0.0013 Symmetrie: mz KS: X:O(4) Y:C(2) AX1:O0.156198 AX2:C0.109500 Kappa=1.015742;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion !Degree of planarity (1 is planar): 0.999050. C1.5o1.5c[1.5c1c]1o 4.0226 0.0000 0.0405 -0.0822 0.0000 -0.2010 0.0000 0.0000 0.1086 0.0893 0.0000 -0.0100 -0.0363 0.0000 0.0000 0.2781 -0.0574 0.0096 0.0000 0.0000 0.0135 0.0281 0.0000 0.0000 -0.0397 0.0529 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.173352 AX2:O-0.012624 Kappa=1.008639;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 0.999868. C1.5o1.5c[1.5c1c]@6c 3.9822 0.0000 0.0075 -0.0047 0.0000 -0.2463 0.0000 0.0000 0.0138 0.0033 0.0000 -0.0094 -0.0041 0.0000 0.0000 0.2842 -0.0014 0.0100 0.0000 0.0000 0.0051 0.0011 0.0000 0.0000 -0.0112 0.0013 Symmetrie: mz KS: X:O(1) Y:C(8) AX1:O0.133277 AX2:C0.078212 Kappa=1.016869;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylacetonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylacetonate_anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1h]1c 4.0372 0.0000 0.0302 0.0325 0.0000 -0.2195 0.0000 0.0000 0.0596 -0.0517 0.0000 -0.0046 0.0217 0.0000 0.0000 0.2675 0.0374 0.0066 0.0000 0.0000 0.0087 -0.0184 0.0000 0.0000 -0.0286 -0.0211 Symmetrie: mz KS: X:O(5) Y:C(1) AX1:O0.158988 AX2:C0.118078 Kappa=1.009454;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-hydroxy-3-phenylacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-hydroxy-3-phenylacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1h]1h 3.9249 0.0000 0.0301 0.0302 0.0000 -0.2485 0.0000 0.0000 0.0360 -0.0165 0.0000 0.0008 0.0186 0.0000 0.0000 0.2770 0.0264 0.0146 0.0000 0.0000 0.0105 -0.0197 0.0000 0.0000 -0.0147 0.0012 Symmetrie: mz KS: X:O(11) Y:C(9) AX1:O0.155641 AX2:C0.115307 Kappa=1.016530;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-2-phosphinoacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-2-phosphinoacrylaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5c1p]1h 3.8565 0.0000 0.0391 0.0183 0.0000 -0.2411 0.0000 0.0000 0.0486 -0.0115 0.0000 0.0055 0.0147 0.0000 0.0000 0.2680 0.0289 0.0176 0.0000 0.0000 0.0116 -0.0141 0.0000 0.0000 -0.0210 -0.0022 Symmetrie: mz KS: X:O(4) Y:C(2) AX1:O0.165718 AX2:C0.096224 Kappa=1.016917;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-[2-phenylhydrazono]cyclopentane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-[2-phenylhydrazono]cyclopentane-1.3-dione !Degree of planarity (1 is planar): 1.000000. C1.5o1.5c[1.5n1c]1c 3.9937 0.0000 0.0298 0.0159 0.0000 -0.2488 0.0000 0.0000 0.0578 -0.0037 0.0000 0.0099 0.0052 0.0000 0.0000 0.2783 0.0048 0.0125 0.0000 0.0000 0.0007 -0.0070 0.0000 0.0000 -0.0288 0.0098 Symmetrie: mz KS: X:O(6) Y:C(7) AX1:O0.169330 AX2:C0.087233 Kappa=1.019106;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylacetamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1c]1c 4.0013 0.0000 0.0634 -0.0139 0.0000 -0.2277 0.0000 0.0000 0.0786 0.0108 0.0000 0.0027 0.0105 0.0000 0.0000 0.2864 0.0146 0.0061 0.0000 0.0000 0.0118 -0.0108 0.0000 0.0000 -0.0358 0.0085 Symmetrie: mz KS: X:O(11) Y:N(1) AX1:O0.176402 AX2:N0.093881 Kappa=1.015976;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformamid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylformamid !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1c]1h 3.9227 0.0000 0.0623 -0.0038 0.0000 -0.2269 0.0000 0.0000 0.0869 0.0053 0.0000 0.0068 0.0156 0.0000 0.0000 0.2799 0.0138 0.0135 0.0000 0.0000 0.0124 -0.0185 0.0000 0.0000 -0.0571 0.0016 Symmetrie: mz KS: X:O(11) Y:N(1) AX1:O0.183629 AX2:N0.105414 Kappa=1.020342;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylurea !Degree of planarity (1 is planar): 0.996961. C1.5o1.5n[1c1c]1n 4.0338 0.0000 0.0655 0.0074 0.0000 -0.2216 0.0000 0.0000 0.0782 -0.0075 0.0000 0.0036 0.0099 0.0000 0.0000 0.3179 0.0097 -0.0026 0.0000 0.0000 0.0052 -0.0035 0.0000 0.0000 -0.0679 0.0012 Symmetrie: mz KS: X:O(11) Y:N(1) AX1:O0.176446 AX2:N0.091059 Kappa=1.010051;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylaminoformate/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylaminoformate !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1c]1o 3.9771 0.0000 0.0841 -0.0343 0.0000 -0.2182 0.0000 0.0000 0.0937 0.0449 0.0000 0.0069 -0.0206 0.0000 0.0000 0.3082 -0.0316 0.0032 0.0000 0.0000 0.0068 0.0128 0.0000 0.0000 -0.0829 0.0172 Symmetrie: mz KS: X:O(11) Y:O(12) AX1:O0.183244 AX2:O0.033588 Kappa=1.015599;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbenzamide !Degree of planarity (1 is planar): 0.997778. C1.5o1.5n[1c1c]@6c 3.9795 0.0000 0.0631 -0.0180 0.0000 -0.2235 0.0000 0.0000 0.0707 0.0100 0.0000 0.0027 0.0124 0.0000 0.0000 0.2875 0.0187 0.0068 0.0000 0.0000 0.0142 -0.0125 0.0000 0.0000 -0.0353 0.0001 Symmetrie: mz KS: X:O(11) Y:N(2) AX1:O0.174929 AX2:N0.093879 Kappa=1.019532;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylurea !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1h]1.5n[1c1h] 3.9807 0.0000 0.0000 0.0000 0.0713 0.1805 0.0000 0.0000 -0.1456 0.0000 0.2650 0.0000 0.0000 0.1977 0.0000 0.0000 0.0000 -0.0549 0.0000 0.0000 -0.0470 0.0000 0.0000 0.0000 -0.0081 0.0000 Symmetrie: mm2 KS: Z:O(4) Y:N(2) AX1:O0.171729 AX2:N0.089659 Kappa=1.015176;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylacetamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1h]1c 4.0219 0.0000 0.0616 -0.0166 0.0000 -0.2332 0.0000 0.0000 0.0728 0.0156 0.0000 0.0082 0.0102 0.0000 0.0000 0.2889 -0.0054 0.0088 0.0000 0.0000 0.0017 -0.0121 0.0000 0.0000 -0.0420 0.0131 Symmetrie: mz KS: X:O(3) Y:N(4) AX1:O0.177509 AX2:N0.098410 Kappa=1.011806;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-2-phenylpropan-2-yl-formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-2-phenylpropan-2-yl-formamide !Degree of planarity (1 is planar): 0.999356. C1.5o1.5n[1c1h]1h 3.9513 0.0000 0.0609 -0.0096 0.0000 -0.2373 0.0000 0.0000 0.0763 0.0081 0.0000 0.0160 0.0142 0.0000 0.0000 0.2876 0.0120 0.0140 0.0000 0.0000 0.0111 -0.0184 0.0000 0.0000 -0.0607 -0.0012 Symmetrie: mz KS: X:O(6) Y:N(4) AX1:O0.183827 AX2:N0.106681 Kappa=1.017026;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylurea !Degree of planarity (1 is planar): 0.999701. C1.5o1.5n[1c1h]1n 4.0079 0.0000 0.0719 0.0086 0.0000 -0.2263 0.0000 0.0000 0.0783 -0.0014 0.0000 0.0074 0.0036 0.0000 0.0000 0.3099 0.0001 0.0017 0.0000 0.0000 0.0107 -0.0029 0.0000 0.0000 -0.0584 0.0112 Symmetrie: mz KS: X:O(5) Y:N(3) AX1:O0.180888 AX2:N0.090347 Kappa=1.012002;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylcyclopropanecarboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylcyclopropanecarboxamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1h]@3c 3.9402 0.0000 0.0597 -0.0133 0.0000 -0.2338 0.0000 0.0000 0.0770 0.0115 0.0000 0.0055 0.0075 0.0000 0.0000 0.2834 -0.0011 0.0082 0.0000 0.0000 0.0120 -0.0141 0.0000 0.0000 -0.0397 0.0115 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.175875 AX2:N0.103174 Kappa=1.021110;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-3-carboxamide !Degree of planarity (1 is planar): 0.999980. C1.5o1.5n[1c1h]@5c 3.9738 0.0000 0.0655 -0.0062 0.0000 -0.2260 0.0000 0.0000 0.0661 0.0076 0.0000 0.0024 0.0067 0.0000 0.0000 0.2936 -0.0041 0.0094 0.0000 0.0000 0.0037 -0.0098 0.0000 0.0000 -0.0382 0.0147 Symmetrie: mz KS: X:O(9) Y:N(2) AX1:O0.174238 AX2:N0.098166 Kappa=1.016959;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:24 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1c1h]@6c 3.9853 0.0000 0.0630 -0.0076 0.0000 -0.2316 0.0000 0.0000 0.0704 0.0099 0.0000 0.0015 0.0027 0.0000 0.0000 0.2946 0.0036 0.0097 0.0000 0.0000 0.0099 -0.0112 0.0000 0.0000 -0.0354 0.0264 Symmetrie: mz KS: X:O(8) Y:N(9) AX1:O0.176255 AX2:N0.102274 Kappa=1.017613;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:24 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1h1h]1c 4.0138 0.0000 0.0642 -0.0208 0.0000 -0.2423 0.0000 0.0000 0.0854 0.0139 0.0000 0.0135 0.0059 0.0000 0.0000 0.2892 -0.0027 0.0052 0.0000 0.0000 0.0064 -0.0115 0.0000 0.0000 -0.0535 0.0093 Symmetrie: mz KS: X:O(2) Y:N(3) AX1:O0.182867 AX2:N0.099640 Kappa=1.014095;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-acetylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-acetylurea !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1h1h]1n 3.9910 0.0000 0.0861 0.0147 0.0000 -0.2245 0.0000 0.0000 0.0829 -0.0280 0.0000 0.0087 0.0019 0.0000 0.0000 0.3038 0.0125 0.0062 0.0000 0.0000 0.0039 -0.0054 0.0000 0.0000 -0.0583 -0.0077 Symmetrie: mz KS: X:O(3) Y:N(1) AX1:O0.183989 AX2:N0.104410 Kappa=1.013223;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1h1h]@3c 3.9486 0.0000 0.0615 -0.0208 0.0000 -0.2410 0.0000 0.0000 0.0732 0.0121 0.0000 0.0120 0.0045 0.0000 0.0000 0.2901 -0.0048 0.0091 0.0000 0.0000 0.0070 -0.0129 0.0000 0.0000 -0.0479 0.0027 Symmetrie: mz KS: X:O(5) Y:N(6) AX1:O0.179335 AX2:N0.099283 Kappa=1.018574;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carboxamide !Degree of planarity (1 is planar): 0.999803. C1.5o1.5n[1h1h]@5c 3.9739 0.0000 0.0671 -0.0150 0.0000 -0.2346 0.0000 0.0000 0.0737 0.0071 0.0000 0.0082 -0.0005 0.0000 0.0000 0.2968 -0.0020 0.0094 0.0000 0.0000 0.0081 -0.0094 0.0000 0.0000 -0.0462 0.0048 Symmetrie: mz KS: X:O(8) Y:N(1) AX1:O0.179060 AX2:N0.098268 Kappa=1.016081;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamide !Degree of planarity (1 is planar): 0.999660. C1.5o1.5n[1h1h]@6c 3.9786 0.0000 0.0663 -0.0203 0.0000 -0.2381 0.0000 0.0000 0.0807 0.0142 0.0000 0.0084 0.0022 0.0000 0.0000 0.2898 0.0018 0.0072 0.0000 0.0000 0.0096 -0.0111 0.0000 0.0000 -0.0468 0.0086 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.180184 AX2:N0.095787 Kappa=1.018233;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999975. C1.5o1.5n[1n1c]1c 4.0140 0.0000 0.0544 -0.0152 0.0000 -0.2262 0.0000 0.0000 0.0789 0.0147 0.0000 0.0029 0.0132 0.0000 0.0000 0.2833 -0.0031 0.0125 0.0000 0.0000 0.0168 -0.0136 0.0000 0.0000 -0.0413 0.0055 Symmetrie: mz KS: X:O(1) Y:N(4) AX1:O0.175037 AX2:N0.095736 Kappa=1.015709;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylformohydrazide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1n1c]1h 3.9278 0.0000 0.0587 -0.0031 0.0000 -0.2250 0.0000 0.0000 0.0884 0.0056 0.0000 0.0065 0.0160 0.0000 0.0000 0.2759 0.0115 0.0171 0.0000 0.0000 0.0160 -0.0211 0.0000 0.0000 -0.0594 -0.0007 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.183259 AX2:N0.106943 Kappa=1.019385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzohydrazide !Degree of planarity (1 is planar): 0.998817. C1.5o1.5n[1n1c]@6c 4.0034 0.0000 0.0559 -0.0108 0.0000 -0.2196 0.0000 0.0000 0.0589 0.0155 0.0000 0.0023 0.0112 0.0000 0.0000 0.2896 0.0066 0.0084 0.0000 0.0000 0.0156 -0.0115 0.0000 0.0000 -0.0288 0.0201 Symmetrie: mz KS: X:O(14) Y:N(13) AX1:O0.172690 AX2:N0.092849 Kappa=1.017200;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetohydrazide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[1n1h]1c 4.0430 0.0000 0.0562 -0.0102 0.0000 -0.2344 0.0000 0.0000 0.0756 0.0122 0.0000 0.0062 0.0085 0.0000 0.0000 0.2927 -0.0140 0.0088 0.0000 0.0000 0.0091 -0.0130 0.0000 0.0000 -0.0444 0.0257 Symmetrie: mz KS: X:O(5) Y:N(3) AX1:O0.180661 AX2:N0.099399 Kappa=1.012067;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzoic_acid-azo-ester/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzoic_acid-azo-ester !Degree of planarity (1 is planar): 0.999997. C1.5o1.5n[1n1h]@6c 4.0038 0.0000 0.0572 -0.0090 0.0000 -0.2313 0.0000 0.0000 0.0704 0.0173 0.0000 0.0044 0.0026 0.0000 0.0000 0.2911 -0.0052 0.0110 0.0000 0.0000 0.0141 -0.0127 0.0000 0.0000 -0.0386 0.0310 Symmetrie: mz KS: X:O(8) Y:N(9) AX1:O0.177879 AX2:N0.093330 Kappa=1.016780;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-furan-3-yl-acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-furan-3-yl-acetamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[@5c1h]1c 4.0051 0.0000 0.0669 -0.0206 0.0000 -0.2296 0.0000 0.0000 0.0834 0.0194 0.0000 0.0080 0.0043 0.0000 0.0000 0.2925 -0.0086 0.0100 0.0000 0.0000 0.0061 -0.0084 0.0000 0.0000 -0.0427 0.0222 Symmetrie: mz KS: X:O(9) Y:N(3) AX1:O0.183063 AX2:N0.090722 Kappa=1.015178;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylacetamide !Degree of planarity (1 is planar): 0.999991. C1.5o1.5n[@6c1c]1c 4.0038 0.0000 0.0614 0.0151 0.0000 -0.2296 0.0000 0.0000 0.0750 -0.0205 0.0000 0.0043 -0.0096 0.0000 0.0000 0.2906 -0.0033 0.0107 0.0000 0.0000 0.0105 0.0128 0.0000 0.0000 -0.0354 -0.0304 Symmetrie: mz KS: X:O(5) Y:C(4) AX1:O0.178598 AX2:C0.023515 Kappa=1.015598;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylacetamide !Degree of planarity (1 is planar): 1.000000. C1.5o1.5n[@6c1h]1c 4.0091 0.0000 0.0658 -0.0209 0.0000 -0.2300 0.0000 0.0000 0.0840 0.0186 0.0000 0.0088 0.0040 0.0000 0.0000 0.2912 -0.0033 0.0096 0.0000 0.0000 0.0064 -0.0080 0.0000 0.0000 -0.0434 0.0174 Symmetrie: mz KS: X:O(10) Y:N(3) AX1:O0.182907 AX2:N0.089805 Kappa=1.015153;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylcyclopropanecarboxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylcyclopropanecarboxide !Degree of planarity (1 is planar): 0.997966. C1.5o1.5n[@6c1h]@3c 3.9753 0.0000 0.0019 -0.0235 0.0654 0.1822 -0.0015 0.0250 -0.1567 -0.0021 0.2425 0.0003 -0.0105 0.1902 0.0049 -0.0014 0.0031 -0.0339 -0.0023 0.0149 -0.0270 -0.0010 0.0019 -0.0011 0.0031 0.0030 Symmetrie: 1 KS: Z:O(10) Y:N(7) AX1:O0.177744 AX2:N0.084745 Kappa=1.016505;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylbenzamide !Degree of planarity (1 is planar): 0.999752. C1.5o1.5n[@6c1h]@6c 3.9689 0.0000 0.0659 -0.0226 0.0000 -0.2253 0.0000 0.0000 0.0843 0.0186 0.0000 0.0047 0.0021 0.0000 0.0000 0.2851 0.0059 0.0089 0.0000 0.0000 0.0137 -0.0094 0.0000 0.0000 -0.0394 0.0075 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.179909 AX2:N0.090713 Kappa=1.020293;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbonate_anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o1.5o 4.5134 0.0000 0.0000 0.0000 0.0000 -0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2900 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: -6m2 KS: X:O(2) Y:O(3) AX1:O0.093800 AX2:O0.093793 Kappa=0.949535;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetic_acid_anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o1c 4.0887 0.0000 0.0140 0.0286 0.0000 -0.2296 0.0000 0.0000 0.0596 -0.0714 0.0000 0.0037 0.0096 0.0000 0.0000 0.2736 0.0670 0.0084 0.0000 0.0000 0.0143 -0.0161 0.0000 0.0000 -0.0085 -0.0453 Symmetrie: mz KS: X:O(1) Y:O(7) AX1:O0.145430 AX2:O0.144849 Kappa=1.000202;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formic acid anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o1h 4.0017 0.0000 0.0220 0.0476 0.0000 -0.2193 0.0000 0.0000 0.0681 -0.0752 0.0000 0.0032 0.0075 0.0000 0.0000 0.2515 0.0722 0.0130 0.0000 0.0000 0.0204 -0.0214 0.0000 0.0000 -0.0056 -0.0415 Symmetrie: mz KS: X:O(2) Y:O(3) AX2:O0.148703 AX1:O0.148700 Kappa=0.995366;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl(phenyl)carbamate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o1n 3.9823 0.0000 0.0341 0.0755 0.0000 -0.2177 0.0000 0.0000 0.1024 -0.1162 0.0000 0.0013 0.0016 0.0000 0.0000 0.2674 0.0701 0.0053 0.0000 0.0000 0.0091 -0.0097 0.0000 0.0000 -0.0218 -0.0612 Symmetrie: mz KS: X:O(4) Y:O(5) AX1:O0.159562 AX2:O0.157048 Kappa=1.010664;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropanecarboxylate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropanecarboxylate_anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o@3c 3.8437 0.0000 0.0173 0.0350 0.0000 -0.2305 0.0000 0.0000 0.0575 -0.0726 0.0000 0.0042 0.0074 0.0000 0.0000 0.2769 0.0614 0.0148 0.0000 0.0000 0.0100 -0.0129 0.0000 0.0000 -0.0112 -0.0421 Symmetrie: mz KS: X:O(3) Y:O(1) AX1:O0.145447 AX2:O0.144094 Kappa=1.019470;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzoic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzoic acid anion !Degree of planarity (1 is planar): 1.000000. C1.5o1.5o@6c 3.9963 0.0000 0.0178 0.0388 0.0000 -0.2255 0.0000 0.0000 0.0664 -0.0789 0.0000 0.0014 0.0033 0.0000 0.0000 0.2702 0.0680 0.0068 0.0000 0.0000 0.0127 -0.0132 0.0000 0.0000 -0.0130 -0.0517 Symmetrie: mz KS: X:O(11) Y:O(12) AX1:O0.147331 AX2:O0.147323 Kappa=1.010655;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-hydroxy-methylene-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-hydroxy-methylene-pentane-2.4-dione !Degree of planarity (1 is planar): 0.997974. C1.5o1c1c 4.0312 0.0000 0.0392 0.0067 0.0000 -0.2505 0.0000 0.0000 0.0459 0.0000 0.0000 0.0079 0.0084 0.0000 0.0000 0.2827 0.0263 0.0137 0.0000 0.0000 0.0134 -0.0094 0.0000 0.0000 -0.0058 0.0057 Symmetrie: mz KS: X:O(10) Y:C(3) AX1:O0.166355 AX2:C0.069538 Kappa=1.009951;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-carbamoyl-3-oxocyclohex-1-enolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-carbamoyl-3-oxocyclohex-1-enolate !Degree of planarity (1 is planar): 0.999988. C1.5o1n1c 3.9958 0.0000 0.0555 -0.0145 0.0000 -0.2345 0.0000 0.0000 0.0725 0.0234 0.0000 0.0034 -0.0070 0.0000 0.0000 0.2879 -0.0253 0.0059 0.0000 0.0000 0.0105 -0.0059 0.0000 0.0000 -0.0311 0.0325 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.170956 AX2:N0.079275 Kappa=1.012435;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/urea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: urea !Degree of planarity (1 is planar): 1.000000. C1.5o1n1n 4.0333 0.0000 0.0000 0.0000 0.0758 0.1947 0.0000 0.0000 -0.1504 0.0000 0.2628 0.0000 0.0000 0.2072 0.0000 0.0000 0.0000 -0.0586 0.0000 0.0000 -0.0482 0.0000 0.0000 0.0000 -0.0004 0.0000 Symmetrie: mm2 KS: Z:O(5) Y:N(6) AX1:O0.183590 AX2:N0.081515 Kappa=1.008591;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenyl-1H-pyrrole-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenyl-1H-pyrrole-3-carboxamide !Degree of planarity (1 is planar): 0.999989. C1.5o1n@5c 3.9613 0.0000 0.0635 -0.0228 0.0000 -0.2247 0.0000 0.0000 0.0818 0.0221 0.0000 0.0052 0.0002 0.0000 0.0000 0.2924 0.0002 0.0099 0.0000 0.0000 0.0112 -0.0053 0.0000 0.0000 -0.0482 0.0079 Symmetrie: mz KS: X:O(20) Y:N(7) AX1:O0.179090 AX2:N0.084563 Kappa=1.020076;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylbenzamide !Degree of planarity (1 is planar): 0.999398. C1.5o1n@6c 3.9934 0.0000 0.0789 -0.0267 0.0000 -0.2280 0.0000 0.0000 0.0867 0.0167 0.0000 0.0060 0.0099 0.0000 0.0000 0.2886 0.0210 0.0063 0.0000 0.0000 0.0197 -0.0101 0.0000 0.0000 -0.0289 -0.0060 Symmetrie: mz KS: X:O(11) Y:N(2) AX1:O0.179320 AX2:N0.084308 Kappa=1.018620;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanebis(thioate)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanebis(thioate)_anion !Degree of planarity (1 is planar): 0.994009. C1.5o1s1c 4.0960 0.0000 0.0328 0.0039 0.0000 -0.2272 0.0000 0.0000 0.0681 -0.0097 0.0000 0.0006 0.0233 0.0000 0.0000 0.2369 0.0324 0.0088 0.0000 0.0000 0.0081 -0.0098 0.0000 0.0000 -0.0023 -0.0317 Symmetrie: mz KS: X:O(3) Y:S(1) AX1:O0.168396 AX2:S0.031388 Kappa=1.000584;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furan-3-yl-ethanone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furan-3-yl-ethanone !Degree of planarity (1 is planar): 1.000000. C1.5o@5c1c 3.9595 0.0000 0.0639 -0.0059 0.0000 -0.2524 0.0000 0.0000 0.0687 0.0048 0.0000 0.0176 0.0047 0.0000 0.0000 0.2754 0.0009 0.0118 0.0000 0.0000 0.0142 -0.0020 0.0000 0.0000 -0.0220 -0.0001 Symmetrie: mz KS: X:O(1) Y:C(4) AX1:O0.183111 AX2:C0.062747 Kappa=1.019731;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. C1.5o@5c1h 3.8962 0.0000 0.0575 0.0082 0.0000 -0.2442 0.0000 0.0000 0.0708 -0.0162 0.0000 0.0176 0.0128 0.0000 0.0000 0.2722 0.0164 0.0173 0.0000 0.0000 0.0132 -0.0136 0.0000 0.0000 -0.0373 -0.0104 Symmetrie: mz KS: X:O(11) Y:C(9) AX1:O0.183310 AX2:C0.092288 Kappa=1.021393;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-oxo-2-phenylacetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-oxo-2-phenylacetaldehyde !Degree of planarity (1 is planar): 0.999036. C1.5o@6c1c 3.9906 0.0000 0.0539 0.0048 0.0000 -0.2467 0.0000 0.0000 0.0632 -0.0233 0.0000 0.0118 0.0054 0.0000 0.0000 0.2692 0.0283 0.0168 0.0000 0.0000 0.0144 -0.0091 0.0000 0.0000 -0.0222 -0.0140 Symmetrie: mz KS: X:O(1) Y:C(5) AX1:O0.182249 AX2:C0.061279 Kappa=1.020729;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzophenon/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzophenon !Degree of planarity (1 is planar): 1.000000. C1.5o@6c@6c 3.9809 0.0000 0.0000 0.0000 0.0596 0.1744 0.0000 0.0000 -0.1746 0.0000 0.2307 0.0000 0.0000 0.1893 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0000 0.0123 0.0000 Symmetrie: mm2 KS: Z:O(24) Y:C(1) AX1:O0.180598 AX2:C0.042645 Kappa=1.018668;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-hydroxy-methylene-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-hydroxy-methylene-pentane-2.4-dione !Degree of planarity (1 is planar): 0.998852. C1.5o[1h]1.5c[1c1c]1c 4.0413 0.0000 -0.0281 0.0376 0.0000 -0.2320 0.0000 0.0000 -0.0376 -0.0255 0.0000 -0.0277 0.0291 0.0000 0.0000 0.2850 0.0328 0.0070 0.0000 0.0000 0.0008 -0.0161 0.0000 0.0000 0.0378 0.0028 Symmetrie: mz KS: X:O(6) Y:C(3) AX2:C0.138520 AX1:O0.096165 Kappa=1.008877;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(amino(hydroxy)methylene)cyclohexane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(amino(hydroxy)methylene)cyclohexane-1.3-dione !Degree of planarity (1 is planar): 0.999991. C1.5o[1h]1.5n[1h1h]1.5c[1.5c1.5c] 3.9430 0.0000 -0.0351 -0.0262 0.0000 -0.2327 0.0000 0.0000 -0.0330 0.0106 0.0000 -0.0250 -0.0071 0.0000 0.0000 0.3036 -0.0327 0.0063 0.0000 0.0000 -0.0066 -0.0028 0.0000 0.0000 0.0301 0.0290 Symmetrie: mz KS: X:O(11) Y:N(10) AX2:N0.139873 AX1:O0.095432 Kappa=1.020237;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. C1.5o[1h]1.5o[1h]1.5c[1.5c1.5c] 3.9449 0.0000 -0.0219 -0.0379 0.0000 -0.2447 0.0000 0.0000 -0.0053 0.0156 0.0000 -0.0179 -0.0289 0.0000 0.0000 0.3314 -0.0264 0.0091 0.0000 0.0000 0.0001 -0.0006 0.0000 0.0000 0.0516 0.0739 Symmetrie: mz KS: X:O(7) Y:O(8) AX1:O0.109637 AX2:O0.107216 Kappa=1.014481;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methylene)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methylene)phosphane !Degree of planarity (1 is planar): 1.000000. C1.5p[1cl]1h1h 4.1599 0.0000 0.0000 0.0000 0.0324 0.1083 0.0000 0.0000 -0.1546 0.0000 0.1314 0.0000 0.0000 0.1963 0.0000 0.0000 0.0000 -0.0471 0.0000 0.0000 -0.0207 0.0000 0.0000 0.0000 0.0375 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:H(5) AX1:P0.144205 AX2:H0.034279 Kappa=1.014450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione !Degree of planarity (1 is planar): 0.999999. C1.5s1.5c[1.5c1h]1c 4.1085 0.0000 -0.0018 0.0312 0.0000 -0.2152 0.0000 0.0000 0.0056 -0.0208 0.0000 -0.0016 0.0370 0.0000 0.0000 0.2352 -0.0117 0.0060 0.0000 0.0000 -0.0085 -0.0281 0.0000 0.0000 0.0132 -0.0247 Symmetrie: mz KS: X:C(4) Y:S(1) AX2:S0.121009 AX1:C0.115167 Kappa=1.002914;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.3-trimethylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.3-trimethylthiourea !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1c1c]1.5n[1c1h] 4.0906 0.0000 -0.0262 0.0480 0.0000 -0.1970 0.0000 0.0000 -0.0197 -0.0419 0.0000 -0.0160 0.0194 0.0000 0.0000 0.2710 0.0271 0.0018 0.0000 0.0000 -0.0032 -0.0131 0.0000 0.0000 0.0433 -0.0477 Symmetrie: mz KS: X:N(3) Y:S(1) AX1:N0.105197 AX2:S0.100068 Kappa=1.006450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylthiourea !Degree of planarity (1 is planar): 0.998340. C1.5s1.5n[1c1c]1.5n[1h1h] 4.1155 0.0000 0.0554 0.0058 0.0000 -0.2057 0.0000 0.0000 0.0481 -0.0029 0.0000 0.0286 0.0079 0.0000 0.0000 0.2775 0.0281 -0.0017 0.0000 0.0000 0.0103 0.0027 0.0000 0.0000 -0.0702 -0.0174 Symmetrie: mz KS: X:S(1) Y:N(4) AX2:N0.108415 AX1:S0.103465 Kappa=1.003587;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylethanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1c1c]1c 4.1017 0.0000 0.0451 -0.0117 0.0000 -0.2036 0.0000 0.0000 0.0371 0.0125 0.0000 0.0334 0.0135 0.0000 0.0000 0.2450 0.0167 0.0087 0.0000 0.0000 0.0271 -0.0091 0.0000 0.0000 -0.0450 0.0096 Symmetrie: mz KS: X:S(1) Y:N(4) AX1:S0.117167 AX2:N0.117082 Kappa=1.005224;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylmethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylmethanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1c1c]1h 4.0586 0.0000 0.0456 -0.0067 0.0000 -0.2076 0.0000 0.0000 0.0489 0.0126 0.0000 0.0366 0.0172 0.0000 0.0000 0.2389 0.0460 0.0137 0.0000 0.0000 0.0252 -0.0142 0.0000 0.0000 -0.0575 -0.0031 Symmetrie: mz KS: X:S(1) Y:N(3) AX1:S0.134539 AX2:N0.123552 Kappa=1.004687;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylethanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1c1h]1c 4.1118 0.0000 -0.0348 -0.0315 0.0000 -0.2193 0.0000 0.0000 -0.0302 0.0303 0.0000 -0.0112 -0.0386 0.0000 0.0000 0.2487 -0.0156 0.0066 0.0000 0.0000 -0.0031 0.0259 0.0000 0.0000 0.0400 0.0364 Symmetrie: mz KS: X:N(4) Y:C(3) AX1:N0.118730 AX2:C0.033664 Kappa=1.003533;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylmethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylmethanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1c1h]1h 4.0752 0.0000 0.0487 -0.0058 0.0000 -0.2161 0.0000 0.0000 0.0501 0.0082 0.0000 0.0402 0.0149 0.0000 0.0000 0.2438 0.0330 0.0114 0.0000 0.0000 0.0234 -0.0162 0.0000 0.0000 -0.0631 0.0022 Symmetrie: mz KS: X:S(1) Y:N(3) AX1:S0.139310 AX2:N0.127326 Kappa=1.001511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiourea !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1h1h]1.5n[1h1h] 4.1447 0.0000 -0.0317 -0.0497 0.0000 -0.2209 0.0000 0.0000 -0.0224 0.0480 0.0000 -0.0194 -0.0305 0.0000 0.0000 0.2823 -0.0375 -0.0052 0.0000 0.0000 -0.0058 0.0124 0.0000 0.0000 0.0512 0.0609 Symmetrie: mz KS: X:N(4) Y:N(3) AX1:N0.103785 AX2:N0.103774 Kappa=0.999221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1h1h]1c 4.1295 0.0000 -0.0385 -0.0325 0.0000 -0.2256 0.0000 0.0000 -0.0305 0.0328 0.0000 -0.0172 -0.0399 0.0000 0.0000 0.2514 -0.0295 0.0029 0.0000 0.0000 -0.0026 0.0288 0.0000 0.0000 0.0474 0.0308 Symmetrie: mz KS: X:N(4) Y:C(3) AX1:N0.117795 AX2:C0.031722 Kappa=1.001016;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethioamide !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1h1h]1h 4.0999 0.0000 0.0504 -0.0116 0.0000 -0.2250 0.0000 0.0000 0.0469 0.0121 0.0000 0.0452 0.0139 0.0000 0.0000 0.2518 0.0290 0.0099 0.0000 0.0000 0.0267 -0.0181 0.0000 0.0000 -0.0639 0.0076 Symmetrie: mz KS: X:S(1) Y:N(3) AX1:S0.145457 AX2:N0.123451 Kappa=1.000412;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-formylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-formylthiourea !Degree of planarity (1 is planar): 0.999729. C1.5s1.5n[1h1h]1n 4.1362 0.0000 0.0709 0.0153 0.0000 -0.2075 0.0000 0.0000 0.0595 -0.0237 0.0000 0.0390 0.0100 0.0000 0.0000 0.2796 0.0130 -0.0087 0.0000 0.0000 0.0135 -0.0141 0.0000 0.0000 -0.0834 0.0064 Symmetrie: mz KS: X:S(1) Y:N(3) AX1:S0.127724 AX2:N0.113512 Kappa=1.000725;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbamathionic_O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbamathionic_O-acid !Degree of planarity (1 is planar): 1.000000. C1.5s1.5n[1h1h]1o 4.1106 0.0000 -0.0703 -0.0567 0.0000 -0.2073 0.0000 0.0000 -0.0617 0.0588 0.0000 -0.0405 -0.0325 0.0000 0.0000 0.2915 -0.0227 0.0072 0.0000 0.0000 -0.0186 0.0095 0.0000 0.0000 0.0529 0.0630 Symmetrie: mz KS: X:O(1) Y:N(4) AX2:N0.110217 AX1:O0.050236 Kappa=0.999837;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzothioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothioamide !Degree of planarity (1 is planar): 0.999244. C1.5s1.5n[1h1h]@6c 4.0945 0.0000 -0.0385 -0.0294 0.0000 -0.2199 0.0000 0.0000 -0.0300 0.0291 0.0000 -0.0184 -0.0349 0.0000 0.0000 0.2520 -0.0226 0.0045 0.0000 0.0000 0.0002 0.0225 0.0000 0.0000 0.0427 0.0350 Symmetrie: mz KS: X:N(3) Y:C(4) AX1:N0.114766 AX2:C0.053093 Kappa=1.005647;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylethanethioamide !Degree of planarity (1 is planar): 0.999928. C1.5s1.5n[@6c1c]1c 4.0889 0.0000 -0.0402 -0.0303 0.0000 -0.2075 0.0000 0.0000 -0.0312 0.0347 0.0000 -0.0101 -0.0374 0.0000 0.0000 0.2440 -0.0249 0.0079 0.0000 0.0000 -0.0014 0.0276 0.0000 0.0000 0.0390 0.0292 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.109491 AX2:C0.028786 Kappa=1.006594;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dithioformic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dithioformic acid anion !Degree of planarity (1 is planar): 1.000000. C1.5s1.5s1h 4.1172 0.0000 0.0039 0.0098 0.0000 -0.2218 0.0000 0.0000 0.0099 -0.0110 0.0000 0.0192 0.0450 0.0000 0.0000 0.2225 0.0675 0.0064 0.0000 0.0000 0.0259 -0.0294 0.0000 0.0000 -0.0066 -0.0374 Symmetrie: mz KS: X:S(2) Y:S(3) AX1:S0.101720 AX2:S0.101711 Kappa=1.002603;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanethione !Degree of planarity (1 is planar): 1.000000. C1.5s@6c@6c 4.0354 0.0000 -0.0156 -0.0257 0.0000 -0.2172 0.0000 0.0000 -0.0074 0.0140 0.0000 -0.0236 -0.0394 0.0000 0.0000 0.2275 -0.0115 0.0065 0.0000 0.0000 -0.0110 0.0206 0.0000 0.0000 0.0176 0.0262 Symmetrie: mz KS: X:C(3) Y:C(9) AX1:C0.059377 AX2:C0.059356 Kappa=1.013758;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dimethylpropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dimethylpropane !Degree of planarity (1 is planar): 0.000000. C1c1c1c1c 3.9904 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.2157 0.0000 0.0000 0.0000 0.0000 0.1761 0.0000 0.0438 0.0000 0.0000 0.0000 0.0000 -0.0680 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(10) X:C(14) AX1:C0.003512 AX2:C0.003512 Kappa=1.015965;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpropane !Degree of planarity (1 is planar): 0.000000. C1c1c1c1h 3.9790 0.0000 0.0000 0.0000 -0.0110 -0.0010 0.0000 0.0000 0.0000 0.0000 0.2161 0.0000 0.0000 0.0000 0.0000 0.1846 0.0000 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0656 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:H(2) X:C(7) AX2:C0.020040 AX1:H0.008456 Kappa=1.010663;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propane !Degree of planarity (1 is planar): 0.000000. C1c1c1h1h 3.9428 0.0000 0.0000 0.0000 0.0068 -0.0023 0.0000 0.0000 0.0044 0.0000 -0.0061 0.0000 0.0000 -0.2812 0.0000 0.0000 0.0000 -0.0696 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.0480 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(4) AX2:C0.022262 Kappa=1.012370;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethane !Degree of planarity (1 is planar): 0.000000. C1c1h1h1h 3.8158 0.0000 0.0000 0.0000 0.0101 -0.0042 0.0000 0.0000 0.0000 0.0000 0.2167 0.0000 0.0000 0.0000 0.0000 0.1682 0.0000 0.0262 0.0000 0.0000 0.0000 0.0000 -0.0748 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:H(2) AX1:C0.024631 AX2:H0.024594 Kappa=1.018393;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloroisobutane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloroisobutane !Degree of planarity (1 is planar): 0.000000. C1cl1c1c1c 4.1286 0.0000 0.0000 0.0000 -0.0614 -0.1442 0.0000 0.0000 0.0000 0.0000 0.2061 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2085 0.0680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0740 0.0000 0.0000 Symmetrie: 3 KS: Z:Cl(2) Y:C(3) AX1:Cl0.016017 AX2:C-0.118120 Kappa=0.994512;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloroethane !Degree of planarity (1 is planar): 0.000000. C1cl1c1h1h 4.0849 0.0000 -0.0594 -0.0044 0.0000 0.0713 0.0000 0.0000 -0.1081 -0.0064 0.0000 -0.1179 -0.2136 0.0000 0.0000 0.1696 -0.0300 0.0186 0.0000 0.0000 -0.0456 0.0742 0.0000 0.0000 0.0348 0.0206 Symmetrie: mz KS: X:Cl(2) Y:C(3) AX1:Cl0.029102 AX2:C0.029093 Kappa=0.994807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dichloropropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dichloropropane !Degree of planarity (1 is planar): 0.000000. C1cl1cl1c1c 3.7385 0.0000 0.0000 0.0000 0.0239 0.0199 0.0000 0.0000 0.0586 0.0000 0.1061 0.0000 0.0000 0.0574 0.0000 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0083 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:Cl(3) AX2:Cl0.022643 Kappa=1.015036;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dichloroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dichloroethane !Degree of planarity (1 is planar): 0.000000. C1cl1cl1c1h 4.1983 0.0000 0.0390 0.0720 0.0000 -0.1127 0.0000 0.0000 0.0205 -0.0816 0.0000 -0.1300 -0.1900 0.0000 0.0000 0.1969 -0.0494 0.0259 0.0000 0.0000 -0.0213 0.0919 0.0000 0.0000 0.0265 0.0349 Symmetrie: mz KS: X:C(1) Y:H(8) AX1:C-0.064610 AX2:H-0.064639 Kappa=0.985693;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.1-trichloroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.1-trichloroethane !Degree of planarity (1 is planar): 0.000000. C1cl1cl1cl1c 4.2085 0.0000 0.0000 0.0000 0.0718 0.1050 0.0000 0.0000 0.0000 0.0000 0.2547 0.0000 0.0000 0.0000 0.0000 0.1846 0.0000 0.0515 0.0000 0.0000 0.0000 0.0000 -0.1020 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:Cl(3) AX2:Cl-0.060796 AX1:C-0.060802 Kappa=0.979916;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloromethane !Degree of planarity (1 is planar): 0.000000. C1cl1cl1cl1h 4.2561 0.0000 0.0000 0.0000 0.0882 0.1152 0.0000 0.0000 0.0000 0.0000 0.2726 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.1986 0.0763 0.0000 0.0000 0.0000 0.0000 0.0010 0.0901 0.0000 0.0000 Symmetrie: 3 KS: Z:H(5) Y:Cl(4) AX2:Cl-0.043276 AX1:H-0.043290 Kappa=0.978756;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloromethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloromethanesulfonate_anion !Degree of planarity (1 is planar): 0.000000. C1cl1cl1cl1s[2o2o2o] 4.2795 0.0000 0.0000 0.0000 0.1060 0.0900 0.0000 0.0000 0.0000 0.0000 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1827 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0919 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:Cl(5) AX2:Cl-0.058420 AX1:S-0.135147 Kappa=0.979005;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(trichloromethyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(trichloromethyl)furan !Degree of planarity (1 is planar): 0.000000. C1cl1cl1cl@5c 4.1824 0.0000 0.0510 -0.0320 -0.0206 -0.0288 -0.0473 0.0299 0.0348 -0.0686 0.2407 0.0046 -0.0014 -0.0113 0.0244 -0.0190 -0.1984 0.0640 -0.0034 0.0043 0.0017 -0.0059 0.0088 0.0935 0.0096 0.0099 Symmetrie: 1 KS: Z:Cl(3) Y:Cl(1) AX1:Cl0.054651 AX2:Cl-0.056055 Kappa=0.981807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trichloromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trichloromethyl)benzene !Degree of planarity (1 is planar): 0.000000. C1cl1cl1cl@6c 4.1850 0.0000 0.0000 0.0000 0.0672 0.1020 0.0000 0.0000 0.0000 0.0000 0.2531 0.0000 0.0000 0.0000 0.0000 0.1807 0.0000 0.0473 0.0000 0.0000 0.0000 0.0000 -0.0985 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:Cl(1) AX2:Cl0.023327 AX1:C-0.072565 Kappa=0.982617;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dichloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dichloromethane !Degree of planarity (1 is planar): 0.000000. C1cl1cl1h1h 4.2285 0.0000 -0.0481 -0.0713 0.0000 0.1304 0.0000 0.0000 -0.0204 0.0483 0.0000 -0.1499 -0.2249 0.0000 0.0000 0.1749 -0.0342 0.0279 0.0000 0.0000 -0.0375 0.0888 0.0000 0.0000 0.0295 0.0284 Symmetrie: mz KS: X:Cl(2) Y:Cl(3) AX1:Cl0.033207 AX2:Cl0.033207 Kappa=0.982998;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dichloroethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dichloroethylbenzene !Degree of planarity (1 is planar): 0.000011. C1cl1cl@6c1c 4.0686 0.0000 0.0242 0.0638 0.0000 -0.1009 0.0000 0.0000 0.0179 -0.0727 0.0000 -0.1116 -0.1746 0.0000 0.0000 0.1758 -0.0386 0.0060 0.0000 0.0000 -0.0200 0.0835 0.0000 0.0000 0.0156 0.0294 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C-0.076669 AX2:C-0.094730 Kappa=0.996544;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-chloro-1.1-difluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-chloro-1.1-difluoroethane !Degree of planarity (1 is planar): 0.000000. C1cl1f1f1c 4.0229 0.0000 0.1011 0.0283 0.0000 -0.0635 0.0000 0.0000 0.0909 0.0022 0.0000 -0.1884 -0.2315 0.0000 0.0000 0.2085 -0.0411 0.0055 0.0000 0.0000 -0.0461 0.1460 0.0000 0.0000 0.0256 0.0332 Symmetrie: mz KS: X:C(4) Y:Cl(3) AX2:Cl0.034417 AX1:C-0.066366 Kappa=0.987530;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloromethane !Degree of planarity (1 is planar): 0.000000. C1cl1h1h1h 4.0683 0.0000 0.0000 0.0000 -0.0572 -0.1258 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2042 0.0555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0797 0.0000 0.0000 Symmetrie: 3 KS: Z:Cl(2) Y:H(4) AX1:Cl0.030761 AX2:H0.030761 Kappa=0.992692;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(chloro(furan-3-yl)methyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(chloro(furan-3-yl)methyl)furan !Degree of planarity (1 is planar): 0.000010. C1cl@5c@5c1h 4.0457 0.0000 0.0269 -0.0526 0.0000 0.0589 0.0000 0.0000 0.0989 0.0579 0.0000 -0.1677 -0.1832 0.0000 0.0000 0.1496 -0.0639 0.0281 0.0000 0.0000 -0.0141 0.0685 0.0000 0.0000 0.0502 0.0219 Symmetrie: mz KS: X:H(13) Y:Cl(1) AX2:Cl0.049210 AX1:H-0.109098 Kappa=1.000896;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(chloromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(chloromethyl)benzene !Degree of planarity (1 is planar): 0.000000. C1cl@6c1h1h 4.0353 0.0000 -0.0608 -0.0034 0.0000 0.0740 0.0000 0.0000 -0.1084 -0.0133 0.0000 -0.1097 -0.2156 0.0000 0.0000 0.1674 -0.0252 0.0199 0.0000 0.0000 -0.0429 0.0689 0.0000 0.0000 0.0314 0.0224 Symmetrie: mz KS: X:Cl(1) Y:C(3) AX1:Cl0.045696 AX2:C0.030177 Kappa=0.999786;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoroisobutane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoroisobutane !Degree of planarity (1 is planar): 0.000000. C1f1c1c1c 4.0626 0.0000 0.0000 0.0000 -0.0858 -0.1509 0.0000 0.0000 0.0000 0.0000 0.2557 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2108 0.0964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0788 0.0000 0.0000 Symmetrie: 3 KS: Z:F(2) Y:C(3) AX1:F0.018033 AX2:C-0.085170 Kappa=1.000326;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoroethane !Degree of planarity (1 is planar): 0.000000. C1f1c1h1h 3.9794 0.0000 -0.0855 -0.0016 0.0000 0.0748 0.0000 0.0000 -0.1166 -0.0047 0.0000 -0.1532 -0.2112 0.0000 0.0000 0.2023 -0.0376 0.0257 0.0000 0.0000 -0.0541 0.0833 0.0000 0.0000 0.0507 0.0209 Symmetrie: mz KS: X:F(2) Y:C(3) AX1:F0.029243 AX2:C0.024227 Kappa=1.004063;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-difluoropropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-difluoropropane !Degree of planarity (1 is planar): 0.000000. C1f1f1c1c 4.0171 0.0000 0.0000 0.0000 -0.1109 -0.0208 0.0000 0.0000 0.1472 0.0000 0.0127 0.0000 0.0000 -0.3666 0.0000 0.0000 0.0000 -0.1068 0.0000 0.0000 -0.0476 0.0000 0.0000 0.0000 0.0931 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:F(3) AX2:F0.028745 Kappa=0.995450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-difluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-difluoroethane !Degree of planarity (1 is planar): 0.000000. C1f1f1c1h 3.9830 0.0000 0.0609 0.0977 0.0000 -0.1242 0.0000 0.0000 0.0334 -0.0858 0.0000 -0.1553 -0.2361 0.0000 0.0000 0.2241 -0.0426 0.0169 0.0000 0.0000 -0.0404 0.1312 0.0000 0.0000 0.0219 0.0338 Symmetrie: mz KS: X:C(1) Y:H(8) AX1:C-0.033853 AX2:H-0.033863 Kappa=0.996525;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoroethane !Degree of planarity (1 is planar): 0.000000. C1f1f1f1c 3.9788 0.0000 0.0000 0.0000 0.1121 0.1167 0.0000 0.0000 0.0000 0.0000 0.3318 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.2519 0.0485 0.0000 0.0000 0.0000 0.0000 0.0000 0.1703 0.0000 0.0000 Symmetrie: 3 KS: Z:C(5) Y:F(4) AX2:F-0.012287 AX1:C-0.012294 Kappa=0.989450;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoromethane !Degree of planarity (1 is planar): 0.000000. C1f1f1f1h 4.0081 0.0000 0.0000 0.0000 0.1213 0.1165 0.0000 0.0000 0.0000 0.0000 0.3457 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.2645 0.0735 0.0000 0.0000 0.0000 0.0000 0.0003 0.1592 0.0000 0.0000 Symmetrie: 3 KS: Z:H(5) Y:F(4) AX2:F-0.002035 AX1:H-0.002065 Kappa=0.985111;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(trifluoromethyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(trifluoromethyl)furan !Degree of planarity (1 is planar): 0.000000. C1f1f1f@5c 3.9404 0.0000 0.0782 -0.0517 -0.0361 -0.0335 -0.0497 0.0327 0.0325 -0.0738 0.3233 0.0189 -0.0119 -0.0098 0.0247 -0.0438 -0.2630 0.1100 -0.0168 0.0099 0.0048 -0.0115 0.0219 0.1345 0.0268 0.0293 Symmetrie: 1 KS: Z:F(3) Y:F(1) AX1:F0.054870 AX2:F-0.009867 Kappa=0.992891;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluoromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluoromethyl)benzene !Degree of planarity (1 is planar): 0.000000. C1f1f1f@6c 3.9298 0.0000 0.0000 0.0000 0.1072 0.1155 0.0000 0.0000 0.0000 0.0000 0.3280 0.0000 0.0000 0.0000 0.0000 0.2485 0.0000 0.0459 0.0000 0.0000 0.0000 0.0000 -0.1603 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:F(1) AX2:F-0.010353 AX1:C-0.016490 Kappa=0.996163;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difluoromethane !Degree of planarity (1 is planar): 0.000000. C1f1f1h1h 4.0361 0.0000 -0.0681 -0.0944 0.0000 0.1416 0.0000 0.0000 -0.0176 0.0527 0.0000 -0.1827 -0.2527 0.0000 0.0000 0.2184 -0.0683 0.0536 0.0000 0.0000 -0.0357 0.1086 0.0000 0.0000 0.0588 0.0456 Symmetrie: mz KS: X:F(2) Y:F(3) AX2:F0.025413 AX1:F0.025397 Kappa=0.990135;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-difluoroethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-difluoroethylbenzene !Degree of planarity (1 is planar): 0.000000. C1f1f@6c1c 3.8878 0.0000 0.0458 0.0966 0.0000 -0.1153 0.0000 0.0000 0.0298 -0.0807 0.0000 -0.1367 -0.2228 0.0000 0.0000 0.2068 -0.0315 0.0015 0.0000 0.0000 -0.0437 0.1144 0.0000 0.0000 0.0160 0.0228 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C-0.041401 AX2:C-0.041424 Kappa=1.008914;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoromethane !Degree of planarity (1 is planar): 0.000000. C1f1h1h1h 3.8800 0.0000 0.0000 0.0000 -0.0802 -0.1344 0.0000 0.0000 0.0000 0.0000 0.2803 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1957 0.0724 0.0000 0.0000 0.0000 0.0000 0.0000 0.0848 0.0000 0.0000 Symmetrie: 3 KS: Z:F(2) Y:H(5) AX1:F0.025945 AX2:H-0.052350 Kappa=1.005282;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(fluoro(furan-3-yl)methyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(fluoro(furan-3-yl)methyl)furan !Degree of planarity (1 is planar): 0.000001. C1f@5c@5c1h 3.9570 0.0000 0.0345 -0.0740 0.0000 0.0647 0.0000 0.0000 0.1041 0.0635 0.0000 -0.1587 -0.2109 0.0000 0.0000 0.1829 -0.0841 0.0409 0.0000 0.0000 -0.0064 0.0811 0.0000 0.0000 0.0583 0.0381 Symmetrie: mz KS: X:H(13) Y:F(1) AX2:F0.045925 AX1:H-0.074952 Kappa=1.008206;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(fluoromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(fluoromethyl)benzene !Degree of planarity (1 is planar): 0.000000. C1f@6c1h1h 3.9357 0.0000 -0.0842 -0.0024 0.0000 0.0780 0.0000 0.0000 -0.1145 -0.0088 0.0000 -0.1490 -0.2129 0.0000 0.0000 0.2010 -0.0373 0.0269 0.0000 0.0000 -0.0492 0.0779 0.0000 0.0000 0.0492 0.0246 Symmetrie: mz KS: X:F(1) Y:C(3) AX1:F0.041760 AX2:C0.025154 Kappa=1.009092;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoisobutane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoisobutane !Degree of planarity (1 is planar): 0.000000. C1n1c1c1c 4.0112 0.0000 0.0000 0.0000 -0.0207 -0.0425 0.0000 0.0000 0.0000 0.0000 0.2176 0.0000 0.0000 0.0000 0.0000 0.1771 0.0000 0.0611 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:N(14) X:C(10) AX1:N0.007380 AX2:C0.007360 Kappa=1.009330;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopropane !Degree of planarity (1 is planar): 0.000000. C1n1c1c1h 4.0339 0.0000 -0.0294 -0.0011 0.0000 0.0272 0.0000 0.0000 -0.0322 0.0024 0.0000 -0.1400 -0.1912 0.0000 0.0000 0.1836 -0.0328 0.0336 0.0000 0.0000 -0.0317 0.0750 0.0000 0.0000 0.0276 0.0319 Symmetrie: mz KS: X:N(11) Y:H(2) AX1:N0.014970 AX2:H-0.005678 Kappa=1.004739;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethanamine !Degree of planarity (1 is planar): 0.092206. C1n1c1h 2.9732 0.0000 -0.3926 0.4384 -0.0957 -0.0107 0.0721 -0.1701 -0.1186 0.0863 0.9855 -0.0287 -0.1158 0.1529 -0.1292 0.1307 -0.9372 0.3648 0.0742 0.1844 -0.0911 0.1404 -0.1345 0.8593 0.1700 -0.1661 Symmetrie: 1 KS: Z:Si(2) Y:N(6) AX2:N-0.014423 Kappa=4.095620;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylamine !Degree of planarity (1 is planar): 0.000004. C1n1c1h1h 3.8671 0.0000 -0.0199 0.0110 0.0000 0.0163 0.0000 0.0000 -0.0337 -0.0059 0.0000 -0.1339 -0.1720 0.0000 0.0000 0.1776 -0.0445 0.0086 0.0000 0.0000 -0.0279 0.0714 0.0000 0.0000 0.0321 0.0230 Symmetrie: mz KS: X:N(7) Y:C(3) AX1:N0.023588 AX2:C0.017112 Kappa=1.009768;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylamine !Degree of planarity (1 is planar): 0.000000. C1n1h1h1h 3.7963 0.0000 0.0000 0.0000 -0.0134 -0.0353 0.0000 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1632 0.0404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0723 0.0000 0.0000 Symmetrie: 3mx KS: Z:N(1) Y:H(5) AX1:N0.025403 AX2:H0.018465 Kappa=1.009611;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diaminoethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1-diaminoethane !Degree of planarity (1 is planar): 0.000583. C1n1n1c1h 3.9747 0.0000 0.0228 0.0189 0.0000 -0.0278 0.0000 0.0000 0.0058 -0.0147 0.0000 -0.1581 -0.2070 0.0000 0.0000 0.1709 -0.0624 0.0121 0.0000 0.0000 -0.0192 0.0908 0.0000 0.0000 0.0384 0.0304 Symmetrie: mz KS: X:C(8) Y:H(12) AX1:C0.004390 AX2:H0.004176 Kappa=1.004244;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triaminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triaminomethane !Degree of planarity (1 is planar): 0.000019. C1n1n1h1h 3.9287 0.0000 0.0000 0.0000 -0.0239 -0.0093 0.0000 0.0000 0.0418 0.0000 -0.0207 0.0000 0.0000 -0.3149 0.0000 0.0000 0.0000 -0.0791 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0667 0.0000 Symmetrie: mm2 KS: Z:DUM2 Y:N(4) AX2:N0.024390 Kappa=1.000554;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.1-triaminoethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1,1-triaminoethane !Degree of planarity (1 is planar): 0.000000. C1n1n1n1c 4.1002 0.0000 0.0000 0.0000 0.0315 0.0515 0.0000 0.0000 0.0000 0.0000 0.2675 0.0000 0.0000 0.0000 0.0000 0.2253 0.0000 0.0665 0.0000 0.0000 0.0000 0.0000 -0.1025 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(2) X:N(9) AX2:N0.011230 AX1:C-0.002230 Kappa=0.996913;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biguanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: biguanide !Degree of planarity (1 is planar): 0.000078. C1n1n1n1h 4.0126 0.0000 0.0000 0.0000 0.0344 0.0278 0.0000 0.0000 0.0000 0.0000 0.2600 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2248 0.0658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0972 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(10) Y:N(3) AX2:N0.015028 AX1:H0.003058 Kappa=0.999824;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylethane-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylethane-1.1-diamine !Degree of planarity (1 is planar): 0.000004. C1n1n@6c1c 4.0740 0.0000 0.0107 0.0285 0.0000 -0.0363 0.0000 0.0000 0.0111 -0.0180 0.0000 -0.1536 -0.2129 0.0000 0.0000 0.1771 -0.0512 0.0232 0.0000 0.0000 -0.0340 0.0903 0.0000 0.0000 0.0327 0.0229 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C-0.001506 AX2:C-0.014824 Kappa=1.002791;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanediamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanediamine !Degree of planarity (1 is planar): 0.000004. C1n1n@6c@6c 4.0490 0.0000 -0.0130 -0.0205 0.0000 0.0347 0.0000 0.0000 0.0037 0.0188 0.0000 -0.1368 -0.2040 0.0000 0.0000 0.1947 -0.0414 0.0324 0.0000 0.0000 -0.0344 0.0762 0.0000 0.0000 0.0348 0.0345 Symmetrie: mz KS: X:N(9) Y:N(1) AX1:N0.003123 AX2:N0.002615 Kappa=1.005310;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylethanamine !Degree of planarity (1 is planar): 0.000046. C1n@3c1c1h 3.9943 0.0000 -0.0029 -0.0022 -0.0248 -0.0413 0.0001 0.0003 0.0018 0.0067 0.2496 0.0350 -0.0115 0.0017 0.0163 -0.0458 -0.1812 0.0602 -0.0049 0.0010 0.0063 -0.0196 0.0185 0.0750 0.0021 0.0151 Symmetrie: 1 KS: Z:N(3) Y:C(4) AX1:N0.020435 AX2:C0.020269 Kappa=1.008878;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylmethanamine !Degree of planarity (1 is planar): 0.000013. C1n@3c1h1h 3.8603 0.0000 -0.0191 0.0089 0.0000 0.0161 0.0000 0.0000 -0.0292 -0.0064 0.0000 -0.1374 -0.1736 0.0000 0.0000 0.1836 -0.0464 0.0130 0.0000 0.0000 -0.0252 0.0706 0.0000 0.0000 0.0337 0.0270 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.032768 AX2:C0.022498 Kappa=1.013213;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-furan-3-ylpropan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-furan-3-ylpropan-2-amine !Degree of planarity (1 is planar): 0.000011. C1n@5c1c1c 4.0590 0.0000 -0.0243 -0.0084 0.0000 0.0197 0.0000 0.0000 -0.0294 0.0028 0.0000 -0.1440 -0.1834 0.0000 0.0000 0.1775 -0.0587 0.0210 0.0000 0.0000 -0.0252 0.0675 0.0000 0.0000 0.0457 0.0286 Symmetrie: mz KS: X:N(3) Y:C(4) AX1:N0.027634 AX2:C0.000912 Kappa=1.005562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furan-3-ylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furan-3-ylethanamine !Degree of planarity (1 is planar): 0.000148. C1n@5c1c1h 3.9913 0.0000 -0.0240 -0.0091 0.0025 0.0183 -0.0009 -0.0041 -0.0288 0.0034 -0.0030 -0.1460 -0.1827 -0.0189 -0.0050 0.1834 -0.0545 0.0144 0.0060 -0.0037 -0.0258 0.0725 0.0023 0.0148 0.0380 0.0254 Symmetrie: 1 KS: X:N(1) Y:C(4) AX1:N0.036684 AX2:C0.015367 Kappa=1.008070;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-ylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-ylmethanamine !Degree of planarity (1 is planar): 0.000014. C1n@5c1h1h 3.8725 0.0000 -0.0169 0.0004 0.0000 0.0155 0.0000 0.0000 -0.0273 -0.0005 0.0000 -0.1375 -0.1733 0.0000 0.0000 0.1857 -0.0464 0.0124 0.0000 0.0000 -0.0252 0.0666 0.0000 0.0000 0.0305 0.0258 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.041389 AX2:C0.021807 Kappa=1.011807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethanamine !Degree of planarity (1 is planar): 0.000000. C1n@5c@5c1h 3.9778 0.0000 0.0204 -0.0182 0.0000 0.0193 0.0000 0.0000 0.0241 0.0121 0.0000 -0.1240 -0.2085 0.0000 0.0000 0.1865 -0.0419 0.0384 0.0000 0.0000 -0.0301 0.0747 0.0000 0.0000 0.0303 0.0225 Symmetrie: mz KS: X:H(15) Y:N(1) AX2:N0.033220 AX1:H-0.008723 Kappa=1.010715;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpropan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpropan-2-amine !Degree of planarity (1 is planar): 0.000010. C1n@6c1c1c 4.0736 0.0000 0.0000 0.0000 -0.0240 -0.0402 0.0000 0.0000 0.0000 0.0000 0.2458 0.0000 0.0000 0.0000 0.0000 -0.0234 -0.1868 0.0632 0.0000 0.0000 0.0000 0.0000 0.0127 0.0721 0.0000 0.0000 Symmetrie: 3 KS: Z:N(3) Y:C(1) AX1:N0.007625 AX2:C0.002436 Kappa=1.005388;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylethanamine !Degree of planarity (1 is planar): 0.000131. C1n@6c1c1h 4.0161 0.0000 0.0004 -0.0023 -0.0292 -0.0363 -0.0046 -0.0016 0.0015 0.0059 0.2545 0.0108 -0.0024 0.0015 0.0065 0.0122 -0.1861 0.0522 0.0037 0.0023 0.0045 -0.0174 -0.0054 0.0798 -0.0016 -0.0035 Symmetrie: 1 KS: Z:N(1) Y:C(4) AX1:N0.021821 AX2:C0.016907 Kappa=1.007610;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylamine !Degree of planarity (1 is planar): 0.000035. C1n@6c1h1h 3.8037 0.0000 -0.0165 0.0079 0.0000 0.0169 0.0000 0.0000 -0.0267 -0.0057 0.0000 -0.1297 -0.1648 0.0000 0.0000 0.1732 -0.0410 0.0095 0.0000 0.0000 -0.0242 0.0602 0.0000 0.0000 0.0294 0.0223 Symmetrie: mz KS: X:N(8) Y:C(4) AX1:N0.027584 AX2:C0.021703 Kappa=1.016748;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylethanamine !Degree of planarity (1 is planar): 0.000052. C1n@6c@6c1c 4.0521 0.0000 0.0000 0.0000 -0.0246 -0.0332 0.0000 0.0000 0.0000 0.0000 0.2453 0.0000 0.0000 0.0000 0.0000 0.1838 0.0000 0.0587 0.0000 0.0000 0.0000 0.0000 -0.0707 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:N(9) X:C(3) AX1:N0.002796 AX2:C-0.000690 Kappa=1.007210;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanamine !Degree of planarity (1 is planar): 0.000014. C1n@6c@6c1h 3.9845 0.0000 0.0156 -0.0234 0.0000 0.0199 0.0000 0.0000 0.0210 0.0111 0.0000 -0.1186 -0.2030 0.0000 0.0000 0.1863 -0.0416 0.0352 0.0000 0.0000 -0.0310 0.0734 0.0000 0.0000 0.0276 0.0194 Symmetrie: mz KS: X:H(17) Y:N(1) AX2:N0.018241 AX1:H-0.004073 Kappa=1.011082;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobutanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobutanol !Degree of planarity (1 is planar): 0.000000. C1o1c1c1c 4.0663 0.0000 0.0000 0.0000 -0.0564 -0.0884 0.0000 0.0000 0.0000 0.0000 0.2577 0.0000 0.0000 0.0000 0.0000 0.1963 0.0000 0.0830 0.0000 0.0000 0.0000 0.0000 -0.0794 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(14) X:C(2) AX1:O0.013630 AX2:C0.008251 Kappa=1.002523;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-propanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-propanol !Degree of planarity (1 is planar): 0.000025. C1o1c1c1h 3.9491 0.0000 -0.0526 0.0037 0.0000 0.0464 0.0000 0.0000 -0.0694 -0.0014 0.0000 -0.1425 -0.1951 0.0000 0.0000 0.1916 -0.0303 0.0292 0.0000 0.0000 -0.0480 0.0772 0.0000 0.0000 0.0415 0.0271 Symmetrie: mz KS: X:O(11) Y:C(6) AX1:O0.020320 AX2:C0.014737 Kappa=1.008269;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanol !Degree of planarity (1 is planar): 0.000000. C1o1c1h1h 3.9671 0.0000 -0.0565 0.0017 0.0000 0.0389 0.0000 0.0000 -0.0749 -0.0032 0.0000 -0.1586 -0.1904 0.0000 0.0000 0.1947 -0.0629 0.0113 0.0000 0.0000 -0.0327 0.0850 0.0000 0.0000 0.0547 0.0159 Symmetrie: mz KS: X:O(1) Y:C(5) AX1:O0.024836 AX2:C0.019747 Kappa=1.006485;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanol !Degree of planarity (1 is planar): 0.000000. C1o1h1h1h 3.8259 0.0000 0.0000 0.0000 -0.0464 -0.0780 0.0000 0.0000 0.0000 0.0000 0.2666 0.0000 0.0000 0.0000 0.0000 0.1760 0.0000 0.0590 0.0000 0.0000 0.0000 0.0000 -0.0796 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(1) X:H(6) AX1:O0.027423 AX2:H0.021359 Kappa=1.006075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-2-hydroxypropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-hydroxy-2-aminopropane !Degree of planarity (1 is planar): 0.000218. C1o1n1c1c 4.0766 0.0000 -0.0471 -0.0262 0.0000 0.0740 0.0000 0.0000 -0.0554 0.0128 0.0000 -0.1377 -0.2154 0.0000 0.0000 0.2004 -0.0378 0.0510 0.0000 0.0000 -0.0478 0.0861 0.0000 0.0000 0.0407 0.0344 Symmetrie: mz KS: X:O(13) Y:N(10) AX1:O0.014920 AX2:N0.013551 Kappa=0.998703;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminohydroxymethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminohydroxymethane !Degree of planarity (1 is planar): 0.000000. C1o1n1h1h 3.9939 0.0000 -0.0042 -0.0567 0.0000 0.0651 0.0000 0.0000 0.0425 0.0482 0.0000 -0.1468 -0.2160 0.0000 0.0000 0.2090 -0.0381 0.0258 0.0000 0.0000 -0.0401 0.0968 0.0000 0.0000 0.0304 0.0455 Symmetrie: mz KS: X:N(4) Y:O(7) AX2:O0.038384 AX1:N0.021973 Kappa=0.996551;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-amino-1-phenylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-amino-1-phenylethanol !Degree of planarity (1 is planar): 0.000006. C1o1n@6c1c 4.0614 0.0000 -0.0063 -0.0522 -0.0045 0.0086 0.0056 0.0436 0.0670 -0.0022 0.2761 0.0000 -0.0001 0.0120 0.0019 -0.0024 -0.2146 0.0717 0.0004 0.0153 -0.0047 0.0062 0.0070 0.0989 0.0117 0.0028 Symmetrie: 1 KS: Z:N(3) Y:O(1) AX2:O0.020782 AX1:N0.007083 Kappa=1.001142;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dihydroxypropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2,2-dihydroxypropane !Degree of planarity (1 is planar): 0.000000. C1o1o1c1c 4.0641 0.0000 0.0304 0.0633 0.0000 -0.0794 0.0000 0.0000 0.0374 -0.0464 0.0000 -0.1525 -0.2323 0.0000 0.0000 0.2037 -0.0285 0.0332 0.0000 0.0000 -0.0574 0.1180 0.0000 0.0000 0.0263 0.0220 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C-0.022335 AX2:C-0.022348 Kappa=0.996733;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dihydroxyethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1-dihydroxyethane !Degree of planarity (1 is planar): 0.000020. C1o1o1c1h 4.0412 0.0000 0.0370 0.0642 0.0000 -0.0775 0.0000 0.0000 0.0249 -0.0433 0.0000 -0.1694 -0.2373 0.0000 0.0000 0.2058 -0.0565 0.0126 0.0000 0.0000 -0.0370 0.1222 0.0000 0.0000 0.0339 0.0344 Symmetrie: mz KS: X:C(4) Y:H(10) AX1:C0.000729 AX2:H-0.028031 Kappa=0.997766;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanediol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methandiol !Degree of planarity (1 is planar): 0.000000. C1o1o1h1h 3.9127 0.0000 0.0000 0.0000 -0.0612 -0.0195 0.0000 0.0000 0.0854 0.0000 -0.0164 0.0000 0.0000 -0.3429 0.0000 0.0000 0.0000 -0.0826 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 0.0952 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:O(4) AX2:O0.019603 Kappa=0.994061;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dihydroxy-1-aminoethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1-dihydroxy-1-aminoethane !Degree of planarity (1 is planar): 0.000021. C1o1o1n1c 4.0548 0.0000 0.0081 0.0584 -0.0007 -0.0627 0.0050 0.0000 -0.0267 -0.0413 0.0226 -0.1605 -0.2340 -0.0272 -0.0186 0.2083 -0.0607 -0.0051 -0.0102 -0.0003 -0.0430 0.1248 0.0050 0.0344 0.0502 0.0317 Symmetrie: 1 KS: X:N(6) Y:C(2) AX1:N-0.014617 AX2:C-0.019907 Kappa=0.993988;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethane-1.1.1-triol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethane-1.1.1-triol !Degree of planarity (1 is planar): 0.000154. C1o1o1o1c 4.0575 0.0000 0.0000 0.0000 0.0634 0.0888 0.0000 0.0000 0.0000 0.0000 0.3083 0.0000 0.0000 0.0000 0.0000 0.2473 0.0000 0.0592 0.0000 0.0000 0.0000 0.0000 -0.1446 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(4) X:O(3) AX2:O-0.000637 AX1:C-0.020073 Kappa=0.991100;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylethane-1.1-diol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylethane-1.1-diol !Degree of planarity (1 is planar): 0.000000. C1o1o@6c1c 4.0025 0.0000 -0.0349 -0.0498 0.0000 0.0833 0.0000 0.0000 -0.0114 0.0310 0.0000 -0.1488 -0.2133 0.0000 0.0000 0.2089 -0.0520 0.0626 0.0000 0.0000 -0.0344 0.0917 0.0000 0.0000 0.0411 0.0381 Symmetrie: mz KS: X:O(3) Y:O(4) AX1:O0.016509 AX2:O0.009103 Kappa=1.001939;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanediol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanediol !Degree of planarity (1 is planar): 0.000096. C1o1o@6c@6c 4.0168 0.0000 -0.0336 -0.0487 0.0000 0.0791 0.0000 0.0000 -0.0128 0.0339 0.0000 -0.1558 -0.2233 0.0000 0.0000 0.2110 -0.0576 0.0559 0.0000 0.0000 -0.0353 0.0966 0.0000 0.0000 0.0484 0.0391 Symmetrie: mz KS: X:O(9) Y:O(1) AX1:O0.010714 AX2:O0.010652 Kappa=1.003231;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylethanol !Degree of planarity (1 is planar): 0.000000. C1o@3c1c1h 3.9845 0.0000 -0.0528 0.0067 0.0000 0.0331 0.0000 0.0000 -0.0774 0.0032 0.0000 -0.1650 -0.1850 0.0000 0.0000 0.1797 -0.0854 0.0315 0.0000 0.0000 -0.0193 0.0750 0.0000 0.0000 0.0677 0.0300 Symmetrie: mz KS: X:O(3) Y:H(10) AX1:O0.023302 AX2:H-0.035591 Kappa=1.007150;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylmethanol !Degree of planarity (1 is planar): 0.000005. C1o@3c1h1h 3.9120 0.0000 -0.0537 0.0017 0.0000 0.0385 0.0000 0.0000 -0.0696 -0.0068 0.0000 -0.1583 -0.1889 0.0000 0.0000 0.1989 -0.0602 0.0134 0.0000 0.0000 -0.0312 0.0830 0.0000 0.0000 0.0537 0.0228 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.040150 AX2:C0.019180 Kappa=1.011038;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-(furan-2-yl)ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-(furan-2-yl)ethanol !Degree of planarity (1 is planar): 0.000025. C1o@5c1c1h 4.0024 0.0000 -0.0467 -0.0145 -0.0036 0.0511 -0.0044 0.0071 -0.0563 0.0127 -0.0529 -0.1505 -0.1959 0.0098 0.0173 0.2003 -0.0430 0.0373 0.0111 0.0213 -0.0483 0.0780 0.0059 -0.0138 0.0432 0.0280 Symmetrie: 1 KS: X:O(1) Y:C(5) AX1:O0.038408 AX2:C0.021702 Kappa=1.006151;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-ylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-ylmethanol !Degree of planarity (1 is planar): 0.000012. C1o@5c1h1h 3.9358 0.0000 -0.0536 -0.0076 0.0000 0.0421 0.0000 0.0000 -0.0677 -0.0025 0.0000 -0.1594 -0.1941 0.0000 0.0000 0.2004 -0.0601 0.0134 0.0000 0.0000 -0.0314 0.0837 0.0000 0.0000 0.0535 0.0220 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.050065 AX2:C0.020629 Kappa=1.010351;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-di(furan-3-yl)ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-di(furan-3-yl)ethanol !Degree of planarity (1 is planar): 0.000009. C1o@5c@5c1c 4.0059 0.0000 0.0149 0.0135 -0.0488 -0.0417 0.0422 0.0507 -0.0025 -0.0210 0.0332 -0.1422 -0.2103 0.0061 0.0029 0.1824 -0.0393 0.0260 -0.0175 -0.0168 -0.0342 0.0892 0.0052 -0.0080 0.0262 0.0278 Symmetrie: 1 KS: X:C(9) Y:C(3) AX2:C0.024908 AX1:C0.004712 Kappa=1.006478;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethanol !Degree of planarity (1 is planar): 0.000041. C1o@5c@5c1h 3.9549 0.0000 0.0298 -0.0444 0.0000 0.0386 0.0000 0.0000 0.0566 0.0316 0.0000 -0.1330 -0.2149 0.0000 0.0000 0.1949 -0.0588 0.0448 0.0000 0.0000 -0.0182 0.0829 0.0000 0.0000 0.0395 0.0331 Symmetrie: mz KS: X:H(14) Y:O(1) AX2:O0.039795 AX1:H-0.036601 Kappa=1.010299;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(1H-pyrrol-1-yl)propan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(1H-pyrrol-1-yl)propan-2-ol !Degree of planarity (1 is planar): 0.000008. C1o@5n1c1c 4.0206 0.0000 -0.0399 -0.0517 0.0000 0.0824 0.0000 0.0000 -0.0151 0.0363 0.0000 -0.1564 -0.2067 0.0000 0.0000 0.1933 -0.0493 0.0454 0.0000 0.0000 -0.0363 0.0795 0.0000 0.0000 0.0541 0.0385 Symmetrie: mz KS: X:O(4) Y:N(5) AX1:O0.012488 AX2:N0.011909 Kappa=1.003481;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylpropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylpropan-2-ol !Degree of planarity (1 is planar): 0.000052. C1o@6c1c1c 4.0474 0.0000 -0.0538 -0.0070 0.0000 0.0477 0.0000 0.0000 -0.0640 -0.0005 0.0000 -0.1435 -0.1945 0.0000 0.0000 0.1940 -0.0361 0.0369 0.0000 0.0000 -0.0505 0.0714 0.0000 0.0000 0.0428 0.0297 Symmetrie: mz KS: X:O(4) Y:C(5) AX1:O0.008213 AX2:C0.005251 Kappa=1.004815;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-phenylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-phenylethanol !Degree of planarity (1 is planar): 0.000026. C1o@6c1c1h 3.9336 0.0000 -0.0522 -0.0041 0.0042 0.0491 0.0011 -0.0100 -0.0620 0.0019 -0.0031 -0.1428 -0.1911 -0.0217 -0.0012 0.1897 -0.0272 0.0286 0.0066 -0.0062 -0.0456 0.0691 -0.0022 0.0134 0.0396 0.0265 Symmetrie: 1 KS: X:O(4) Y:C(5) AX1:O0.023209 AX2:C0.019064 Kappa=1.010959;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylalcohol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylalcohol !Degree of planarity (1 is planar): 0.000083. C1o@6c1h1h 3.8776 0.0000 -0.0504 0.0047 0.0000 0.0477 0.0000 0.0000 -0.0624 -0.0042 0.0000 -0.1357 -0.1884 0.0000 0.0000 0.1948 -0.0247 0.0232 0.0000 0.0000 -0.0426 0.0710 0.0000 0.0000 0.0346 0.0247 Symmetrie: mz KS: X:O(8) Y:C(4) AX1:O0.030375 AX2:C0.024560 Kappa=1.008783;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylethanol !Degree of planarity (1 is planar): 0.000005. C1o@6c@6c1c 4.0337 0.0000 0.0000 0.0000 -0.0537 -0.0822 0.0000 0.0000 0.0000 0.0000 0.2607 0.0000 0.0000 0.0000 0.0000 0.1960 0.0000 0.0807 0.0000 0.0000 0.0000 0.0000 -0.0759 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(9) X:C(3) AX1:O0.008707 AX2:C0.006117 Kappa=1.006853;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanol !Degree of planarity (1 is planar): 0.000019. C1o@6c@6c1h 3.9758 0.0000 -0.0556 0.0052 0.0000 0.0400 0.0000 0.0000 -0.0618 -0.0051 0.0000 -0.1594 -0.1911 0.0000 0.0000 0.1958 -0.0527 0.0389 0.0000 0.0000 -0.0360 0.0752 0.0000 0.0000 0.0403 0.0292 Symmetrie: mz KS: X:O(1) Y:H(16) AX1:O0.021632 AX2:H-0.030315 Kappa=1.009562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphonic_acid !Degree of planarity (1 is planar): 0.000000. C1p[1.5o1o1o]1h1h1h 3.6368 0.0000 0.0000 0.0000 0.0018 -0.0137 0.0000 0.0000 0.0000 0.0000 0.1720 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1624 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(2) Y:H(7) AX1:P0.027435 AX2:H0.026843 Kappa=1.019475;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 0.000013. C1p[1.5o1o@6c]1c1h1h 3.8295 0.0000 -0.0049 0.0127 0.0000 0.0058 0.0000 0.0000 -0.0140 -0.0014 0.0000 -0.0858 -0.1815 0.0000 0.0000 0.1421 -0.0228 0.0024 0.0000 0.0000 -0.0365 0.0491 0.0000 0.0000 0.0196 0.0117 Symmetrie: mz KS: X:P(2) Y:C(5) AX1:P0.023689 AX2:C0.023376 Kappa=1.014335;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 0.000015. C1p[1.5o1o@6c]1h1h1h 3.7025 0.0000 0.0000 0.0000 0.0071 -0.0123 0.0000 0.0000 0.0000 0.0000 0.1740 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1684 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0490 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(2) Y:H(14) AX1:P0.026803 AX2:H0.026251 Kappa=1.019525;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylphosphinesulfide !Degree of planarity (1 is planar): 0.000000. C1p[1.5s1c1c]1h1h1h 3.8010 0.0000 0.0000 0.0000 0.0108 -0.0179 0.0000 0.0000 0.0000 0.0000 0.1802 0.0000 0.0000 0.0000 0.0000 -0.0488 0.1650 0.0279 0.0000 0.0000 0.0000 0.0000 0.0153 -0.0518 0.0000 0.0000 Symmetrie: 3 KS: Z:P(2) Y:C(4) AX1:P0.026843 Kappa=1.011114;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphenylthiophospane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphenylthiophospane !Degree of planarity (1 is planar): 0.000002. C1p[1.5s@6c1c]1h1h1h 3.7823 0.0000 0.0000 0.0000 0.0083 -0.0213 0.0000 0.0000 0.0000 0.0000 0.1786 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1720 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0529 0.0000 0.0000 Symmetrie: 3 KS: Z:P(6) Y:H(18) AX1:P0.027403 AX2:H0.025651 Kappa=1.012392;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:25 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/gess3/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: gess3 !Degree of planarity (1 is planar): 0.000008. C1p[1.5s@6c@6c]1h1h1h 3.7663 0.0000 0.0000 0.0000 0.0052 -0.0231 0.0000 0.0000 0.0000 0.0000 0.1773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1707 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(2) Y:H(22) AX1:P0.027210 AX2:H0.026997 Kappa=1.012881;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:25 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butyldimethylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butyldimethylphosphine !Degree of planarity (1 is planar): 0.000000. C1p[1c1c]1c1c1c 4.1110 0.0000 0.0000 0.0000 0.0113 -0.0101 0.0000 0.0000 0.0000 0.0000 0.1826 0.0000 0.0000 0.0000 0.0000 0.1801 0.0000 0.0279 0.0000 0.0000 0.0000 0.0000 -0.0587 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(4) X:C(7) AX1:P0.006715 AX2:C0.001900 Kappa=1.002096;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butyldimethylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butyldimethylphosphine !Degree of planarity (1 is planar): 0.000013. C1p[1c1c]1h1h1h 3.8818 0.0000 0.0000 0.0000 0.0294 -0.0043 0.0000 0.0000 0.0000 0.0000 0.1802 0.0000 0.0000 0.0000 0.0000 0.1680 0.0000 0.0153 0.0000 0.0000 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(4) X:H(15) AX1:P0.026294 AX2:H0.024431 Kappa=1.009305;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphosphane !Degree of planarity (1 is planar): 0.000013. C1p[1c1h]1h1h1h 3.9631 0.0000 0.0000 0.0000 0.0234 -0.0106 0.0000 0.0000 0.0000 0.0000 0.1894 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1766 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0628 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(1) Y:H(4) AX1:P0.025608 AX2:H0.025187 Kappa=1.004109;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methyl)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methyl)phosphane !Degree of planarity (1 is planar): 0.000000. C1p[1cl]1h1h1h 4.0786 0.0000 0.0000 0.0000 0.0277 -0.0116 0.0000 0.0000 0.0000 0.0000 0.1972 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1850 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0660 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(2) Y:H(4) AX1:P0.024756 AX2:H0.023562 Kappa=0.999208;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butylphosphine !Degree of planarity (1 is planar): 0.000000. C1p[1h1h]1c1c1c 4.0200 0.0000 0.0000 0.0000 0.0050 -0.0198 0.0000 0.0000 0.0000 0.0000 0.1810 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1773 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(4) Y:C(3) AX1:P0.006624 AX2:C0.002944 Kappa=1.009915;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isopropylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isopropylphosphine !Degree of planarity (1 is planar): 0.000000. C1p[1h1h]1c1c1h 4.0690 0.0000 0.0042 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0179 0.0005 0.0000 -0.1105 -0.1856 0.0000 0.0000 0.1388 -0.0481 0.0136 0.0000 0.0000 -0.0181 0.0608 0.0000 0.0000 0.0208 0.0193 Symmetrie: mz KS: X:P(1) Y:C(3) AX1:P0.024492 AX2:C0.008579 Kappa=1.001075;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylphosphine !Degree of planarity (1 is planar): 0.000015. C1p[1h1h]1c1h1h 4.0071 0.0000 0.0099 0.0042 0.0000 0.0130 0.0000 0.0000 -0.0151 0.0005 0.0000 -0.1009 -0.1821 0.0000 0.0000 0.1429 -0.0384 0.0075 0.0000 0.0000 -0.0224 0.0581 0.0000 0.0000 0.0159 0.0171 Symmetrie: mz KS: X:P(1) Y:C(3) AX1:P0.026167 AX2:C0.023630 Kappa=1.002082;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphine !Degree of planarity (1 is planar): 0.000000. C1p[1h1h]1h1h1h 3.9415 0.0000 0.0000 0.0000 0.0166 -0.0182 0.0000 0.0000 0.0000 0.0000 0.1873 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.1742 0.0210 0.0000 0.0000 0.0000 0.0000 0.0049 0.0598 0.0000 0.0000 Symmetrie: 3 KS: Z:P(1) Y:H(7) AX1:P0.028100 AX2:H-0.071020 Kappa=1.002995;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenmethylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenmethylphosphonate !Degree of planarity (1 is planar): 0.000003. C1p[2o1o1o]1h1h1h 3.6887 0.0000 0.0000 0.0000 0.0029 -0.0118 0.0000 0.0000 0.0000 0.0000 0.1763 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1665 0.0322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(2) Y:H(7) AX1:P0.027252 AX2:H0.026465 Kappa=1.018662;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethyl(phenyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethyl(phenyl)phosphine !Degree of planarity (1 is planar): 0.000004. C1p[@6c1c]1h1h1h 3.8790 0.0000 0.0000 0.0000 0.0278 -0.0079 0.0000 0.0000 0.0000 0.0000 0.1823 0.0000 0.0000 0.0000 0.0000 0.1711 0.0000 0.0188 0.0000 0.0000 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(2) X:H(11) AX1:P0.026006 AX2:H0.024468 Kappa=1.010544;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphenylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphenylphosphane !Degree of planarity (1 is planar): 0.000002. C1p[@6c1h]1h1h1h 3.9171 0.0000 0.0000 0.0000 0.0190 -0.0169 0.0000 0.0000 0.0000 0.0000 0.1857 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1756 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0587 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(12) Y:H(15) AX1:P0.026781 AX2:H-0.069801 Kappa=1.007998;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylphosphinemethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylphosphinemethane !Degree of planarity (1 is planar): 0.000009. C1p[@6c@6c]1h1h1h 3.8501 0.0000 0.0000 0.0000 0.0258 -0.0101 0.0000 0.0000 0.0000 0.0000 0.1779 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1653 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0521 0.0000 0.0000 Symmetrie: 3mx KS: Z:P(1) Y:H(25) AX1:P0.025989 AX2:H0.025130 Kappa=1.009874;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylphosphinemethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylphosphinemethane !Degree of planarity (1 is planar): 0.000042. C1p[@6c@6c]1p[@6c@6c]1h1h 3.5811 0.0000 0.0000 0.0000 -0.0194 -0.0131 0.0000 0.0000 0.0229 0.0000 0.1389 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0086 0.0000 Symmetrie: mm2 KS: Z:H(39) Y:H(38) AX1:H-0.071900 AX2:H-0.071964 Kappa=1.024846;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiolate_anion !Degree of planarity (1 is planar): 0.000000. C1s1h1h1h 3.4260 0.0000 0.0000 0.0000 0.0403 0.0062 0.0000 0.0000 0.0000 0.0000 0.1609 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1189 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0576 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(5) AX1:S0.019897 AX2:H0.019885 Kappa=1.021420;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylcarbamodithioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. C1s1s1n 3.9739 0.0000 -0.0361 0.0008 0.0000 -0.1834 0.0000 0.0000 -0.0319 -0.0016 0.0000 -0.0200 0.0012 0.0000 0.0000 0.2205 -0.0003 -0.0002 0.0000 0.0000 -0.0073 0.0014 0.0000 0.0000 0.0513 0.0047 Symmetrie: mz KS: X:N(2) Y:S(5) AX1:N0.078541 AX2:S0.066698 Kappa=1.015247;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylsulfoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylsulfoxide !Degree of planarity (1 is planar): 0.000003. C1s[1.5o1c]1h1h1h 4.0026 0.0000 0.0000 0.0000 0.0189 -0.0452 0.0000 0.0000 0.0000 0.0000 0.2040 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.1859 0.0493 0.0000 0.0000 0.0000 0.0000 0.0036 0.0604 0.0000 0.0000 Symmetrie: 3 KS: Z:S(1) Y:H(3) AX1:S0.027854 AX2:H-0.034835 Kappa=1.001603;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 0.000003. C1s[1.5o@5c]1h1h1h 3.9889 0.0000 0.0000 0.0000 0.0098 -0.0606 0.0000 0.0000 0.0000 0.0000 0.2015 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1907 0.0527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0583 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(9) AX1:S0.027676 AX2:H0.026812 Kappa=1.003985;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butylmethylsulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butylmethylsulfide !Degree of planarity (1 is planar): 0.000000. C1s[1c]1c1c1c 3.7906 0.0000 0.0000 0.0000 0.0016 -0.0432 0.0000 0.0000 0.0005 0.0000 0.1562 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0340 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0005 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(3) AX1:S0.008596 AX2:C0.006416 Kappa=1.020519;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isopropyl-methyl-sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isopropyl-methyl-sulfane !Degree of planarity (1 is planar): 0.000049. C1s[1c]1c1c1h 4.0577 0.0000 0.0085 0.0053 0.0000 -0.0298 0.0000 0.0000 0.0113 -0.0130 0.0000 -0.1156 -0.1737 0.0000 0.0000 0.1677 -0.0380 0.0161 0.0000 0.0000 -0.0351 0.0572 0.0000 0.0000 0.0333 0.0225 Symmetrie: mz KS: X:H(9) Y:C(1) AX2:C0.013286 AX1:H-0.053930 Kappa=1.001329;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylmethylsulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylmethylsulfane !Degree of planarity (1 is planar): 0.000000. C1s[1c]1c1h1h 4.0653 0.0000 -0.0142 -0.0027 0.0000 0.0324 0.0000 0.0000 -0.0477 -0.0029 0.0000 -0.1233 -0.1944 0.0000 0.0000 0.1553 -0.0478 0.0060 0.0000 0.0000 -0.0283 0.0749 0.0000 0.0000 0.0254 0.0133 Symmetrie: mz KS: X:S(5) Y:C(1) AX1:S0.024360 AX2:C0.024335 Kappa=1.000930;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylsulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylsulfide !Degree of planarity (1 is planar): 0.000000. C1s[1c]1h1h1h 3.9954 0.0000 0.0000 0.0000 -0.0069 -0.0523 0.0000 0.0000 0.0000 0.0000 0.2151 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1854 0.0346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0713 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(1) Y:H(4) AX1:S0.027214 AX2:H0.025988 Kappa=1.000746;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylthiomethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylthiomethanamine !Degree of planarity (1 is planar): 0.000000. C1s[1c]1n1h1h 4.0941 0.0000 -0.0243 -0.0239 0.0000 0.0616 0.0000 0.0000 0.0206 0.0392 0.0000 -0.1594 -0.1920 0.0000 0.0000 0.1823 -0.0195 0.0236 0.0000 0.0000 -0.0429 0.0840 0.0000 0.0000 0.0152 0.0249 Symmetrie: mz KS: X:N(1) Y:S(3) AX2:S0.026014 AX1:N0.025995 Kappa=0.995826;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(methylthio)propan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(methylthio)propan-2-ol !Degree of planarity (1 is planar): 0.000018. C1s[1c]1o1c1c 4.1070 0.0000 -0.0499 -0.0241 0.0000 0.0784 0.0000 0.0000 -0.0147 0.0330 0.0000 -0.1698 -0.1876 0.0000 0.0000 0.1771 -0.0441 0.0366 0.0000 0.0000 -0.0488 0.0737 0.0000 0.0000 0.0539 0.0259 Symmetrie: mz KS: X:O(1) Y:S(5) AX2:S0.018951 AX1:O0.014377 Kappa=0.995179;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylthiomethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylthiomethanol !Degree of planarity (1 is planar): 0.000222. C1s[1c]1o1h1h 4.0583 0.0000 -0.0508 -0.0175 0.0000 0.0730 0.0000 0.0000 -0.0241 0.0242 0.0000 -0.1653 -0.1894 0.0000 0.0000 0.1948 -0.0234 0.0318 0.0000 0.0000 -0.0452 0.0800 0.0000 0.0000 0.0385 0.0193 Symmetrie: mz KS: X:O(1) Y:S(3) AX2:S0.027032 AX1:O0.022153 Kappa=0.993329;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-bis(methylthio)ethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-bis(methylthio)ethane !Degree of planarity (1 is planar): 0.000015. C1s[1c]1s[1c]1c1h 4.1970 0.0000 0.0199 0.0159 0.0000 -0.0540 0.0000 0.0000 0.0161 -0.0337 0.0000 -0.1172 -0.1764 0.0000 0.0000 0.1789 -0.0368 0.0255 0.0000 0.0000 -0.0345 0.0588 0.0000 0.0000 0.0354 0.0245 Symmetrie: mz KS: X:H(10) Y:C(1) AX2:C-0.037349 AX1:H-0.053140 Kappa=0.993387;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthiomethyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthiomethyl-furan !Degree of planarity (1 is planar): 0.000002. C1s[1c]@5c1h1h 4.0372 0.0000 -0.0138 -0.0088 0.0000 0.0357 0.0000 0.0000 -0.0469 -0.0045 0.0000 -0.1193 -0.1979 0.0000 0.0000 0.1595 -0.0434 0.0095 0.0000 0.0000 -0.0280 0.0702 0.0000 0.0000 0.0253 0.0157 Symmetrie: mz KS: X:S(2) Y:C(4) AX1:S0.049566 AX2:C0.025527 Kappa=1.003073;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isobutanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isobutanethiol !Degree of planarity (1 is planar): 0.000000. C1s[1h]1c1c1c 4.1189 0.0000 0.0000 0.0000 -0.0269 -0.0749 0.0000 0.0000 0.0000 0.0000 0.2009 0.0000 0.0000 0.0000 0.0000 0.1925 0.0000 0.0464 0.0000 0.0000 0.0000 0.0000 -0.0679 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:S(14) X:C(6) AX1:S0.008951 AX2:C0.008930 Kappa=0.998213;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isopropanthiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isopropanthiol !Degree of planarity (1 is planar): 0.000024. C1s[1h]1c1c1h 4.0851 0.0000 -0.0269 0.0047 0.0000 0.0324 0.0000 0.0000 -0.0643 -0.0022 0.0000 -0.1199 -0.1906 0.0000 0.0000 0.1474 -0.0592 0.0228 0.0000 0.0000 -0.0151 0.0641 0.0000 0.0000 0.0313 0.0268 Symmetrie: mz KS: X:S(11) Y:H(10) AX1:S0.025148 AX2:H-0.061972 Kappa=0.999341;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethiol !Degree of planarity (1 is planar): 0.000059. C1s[1h]1c1h1h 4.0209 0.0000 -0.0214 0.0043 0.0000 0.0360 0.0000 0.0000 -0.0545 -0.0058 0.0000 -0.0968 -0.1939 0.0000 0.0000 0.1633 -0.0166 0.0109 0.0000 0.0000 -0.0374 0.0623 0.0000 0.0000 0.0173 0.0220 Symmetrie: mz KS: X:S(6) Y:C(2) AX1:S0.026672 AX2:C0.025385 Kappa=0.999403;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiol !Degree of planarity (1 is planar): 0.000000. C1s[1h]1h1h1h 3.9912 0.0000 0.0000 0.0000 -0.0180 -0.0653 0.0000 0.0000 0.0000 0.0000 0.2134 0.0000 0.0000 0.0000 0.0000 0.0171 -0.1846 0.0362 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0687 0.0000 0.0000 Symmetrie: 3 KS: Z:S(1) Y:H(4) AX1:S0.028659 AX2:H0.028631 Kappa=0.998114;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-ethanedithiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-ethanedithiol !Degree of planarity (1 is planar): 0.000025. C1s[1h]1s[1h]1c1h 4.2044 0.0000 0.0124 0.0348 0.0000 -0.0674 0.0000 0.0000 0.0064 -0.0429 0.0000 -0.1236 -0.1749 0.0000 0.0000 0.1799 -0.0569 0.0209 0.0000 0.0000 -0.0138 0.0730 0.0000 0.0000 0.0267 0.0288 Symmetrie: mz KS: X:C(4) Y:H(10) AX1:C-0.044577 AX2:H-0.054996 Kappa=0.990401;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylmethanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylmethanethiol !Degree of planarity (1 is planar): 0.000000. C1s[1h]@6c1h1h 4.0230 0.0000 -0.0263 0.0003 0.0000 0.0439 0.0000 0.0000 -0.0599 -0.0013 0.0000 -0.1199 -0.1964 0.0000 0.0000 0.1486 -0.0488 0.0082 0.0000 0.0000 -0.0238 0.0638 0.0000 0.0000 0.0263 0.0168 Symmetrie: mz KS: X:S(1) Y:C(3) AX1:S0.037123 AX2:C0.027963 Kappa=1.002993;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butyldisulfane !Degree of planarity (1 is planar): 0.000001. C1s[1s]1c1c1c 4.0794 0.0000 0.0038 0.0059 0.0000 -0.0454 0.0000 0.0000 0.0056 -0.0177 0.0000 -0.1104 -0.1612 0.0000 0.0000 0.1692 -0.0385 0.0047 0.0000 0.0000 -0.0274 0.0701 0.0000 0.0000 0.0227 0.0174 Symmetrie: mz KS: X:C(3) Y:C(4) AX1:C0.012435 AX2:C0.006309 Kappa=1.000835;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldisulfane !Degree of planarity (1 is planar): 0.000003. C1s[1s]1c1h1h 4.0849 0.0000 -0.0174 -0.0055 0.0000 0.0453 0.0000 0.0000 -0.0562 0.0054 0.0000 -0.1276 -0.2000 0.0000 0.0000 0.1519 -0.0514 0.0140 0.0000 0.0000 -0.0313 0.0734 0.0000 0.0000 0.0293 0.0126 Symmetrie: mz KS: X:S(3) Y:C(1) AX1:S0.027172 AX2:C0.026626 Kappa=0.999638;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyldisulfane !Degree of planarity (1 is planar): 0.000013. C1s[1s]1h1h1h 4.0291 0.0000 0.0000 0.0000 -0.0025 -0.0553 0.0000 0.0000 0.0000 0.0000 0.2211 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1859 0.0513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0700 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(7) AX1:S0.028644 AX2:H0.025113 Kappa=0.997385;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-disulfanylpropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-disulfanylpropan-2-ol !Degree of planarity (1 is planar): 0.000291. C1s[1s]1o1c1c 4.0670 0.0000 -0.0481 -0.0223 0.0000 0.0784 0.0000 0.0000 -0.0054 0.0330 0.0000 -0.1708 -0.1728 0.0000 0.0000 0.1750 -0.0333 0.0387 0.0000 0.0000 -0.0385 0.0710 0.0000 0.0000 0.0511 0.0238 Symmetrie: mz KS: X:O(3) Y:S(5) AX2:S0.022439 AX1:O0.009653 Kappa=0.998044;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/disulfanylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: disulfanylmethanol !Degree of planarity (1 is planar): 0.000001. C1s[1s]1o1h1h 4.0779 0.0000 -0.0064 -0.0263 -0.0521 -0.0439 -0.0007 0.0332 0.0638 0.0024 0.2885 -0.0235 0.0188 -0.0191 -0.0127 0.0354 -0.1863 0.0663 -0.0015 -0.0073 -0.0148 0.0156 -0.0178 0.0878 0.0017 -0.0041 Symmetrie: 1 KS: Z:O(1) Y:S(3) AX2:S0.025424 AX1:O0.023644 Kappa=0.996511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1-phenylethyl)disulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1-phenylethyl)disulfane !Degree of planarity (1 is planar): 0.000018. C1s[1s]@6c1c1h 3.9441 0.0000 0.0152 0.0223 0.0000 -0.0443 0.0000 0.0000 0.0078 -0.0314 0.0000 -0.0961 -0.1609 0.0000 0.0000 0.1689 -0.0224 0.0124 0.0000 0.0000 -0.0333 0.0531 0.0000 0.0000 0.0235 0.0183 Symmetrie: mz KS: X:C(5) Y:C(4) AX1:C0.026252 AX2:C0.015553 Kappa=0.999621;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzyldisulfane !Degree of planarity (1 is planar): 0.000002. C1s[1s]@6c1h1h 4.0487 0.0000 -0.0181 -0.0002 0.0000 0.0470 0.0000 0.0000 -0.0599 0.0011 0.0000 -0.1210 -0.2015 0.0000 0.0000 0.1491 -0.0516 0.0164 0.0000 0.0000 -0.0262 0.0658 0.0000 0.0000 0.0300 0.0144 Symmetrie: mz KS: X:S(2) Y:C(4) AX1:S0.038831 AX2:C0.028026 Kappa=1.001699;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1.1-diphenylethyl)disulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1.1-diphenylethyl)disulfane !Degree of planarity (1 is planar): 0.000229. C1s[1s]@6c@6c1c 4.0633 0.0000 0.0010 0.0153 0.0000 -0.0390 0.0000 0.0000 -0.0049 -0.0236 0.0000 -0.0982 -0.1715 0.0000 0.0000 0.1598 -0.0309 0.0264 0.0000 0.0000 -0.0239 0.0560 0.0000 0.0000 0.0171 0.0158 Symmetrie: mz KS: X:C(11) Y:C(4) AX1:C0.007821 AX2:C0.004529 Kappa=1.004064;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trityldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trityldisulfane !Degree of planarity (1 is planar): 0.000567. C1s[1s]@6c@6c@6c 4.0665 0.0000 0.0043 0.0068 0.0000 -0.0400 0.0000 0.0000 0.0148 -0.0147 0.0000 -0.1017 -0.1613 0.0000 0.0000 0.1679 -0.0308 0.0051 0.0000 0.0000 -0.0225 0.0608 0.0000 0.0000 0.0137 0.0231 Symmetrie: mz KS: X:C(10) Y:C(16) AX1:C0.002069 AX2:C0.000871 Kappa=1.004734;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(Methylsulfonyl)ethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(Methylsulfonyl)ethane !Degree of planarity (1 is planar): 0.000053. C1s[2o2o1c]1c1h1h 3.8786 0.0000 -0.0146 0.0124 0.0000 0.0283 0.0000 0.0000 -0.0519 -0.0149 0.0000 -0.0775 -0.1869 0.0000 0.0000 0.1476 -0.0117 0.0154 0.0000 0.0000 -0.0435 0.0420 0.0000 0.0000 0.0257 0.0147 Symmetrie: mz KS: X:S(3) Y:C(1) AX1:S0.025465 AX2:C0.024463 Kappa=1.009566;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsulfonylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsulfonylmethane !Degree of planarity (1 is planar): 0.000000. C1s[2o2o1c]1h1h1h 3.7593 0.0000 0.0000 0.0000 -0.0024 -0.0548 0.0000 0.0000 0.0000 0.0000 0.1813 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1724 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0469 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(7) AX1:S0.028312 AX2:H0.028311 Kappa=1.013500;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanesulfonamide !Degree of planarity (1 is planar): 0.000000. C1s[2o2o1n]1h1h1h 3.7146 0.0000 0.0000 0.0000 -0.0106 -0.0616 0.0000 0.0000 0.0000 0.0000 0.1828 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1736 0.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0480 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(8) AX1:S0.029133 AX2:H0.029107 Kappa=1.015779;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylmethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylmethanesulfonate !Degree of planarity (1 is planar): 0.000000. C1s[2o2o1o]1h1h1h 3.6943 0.0000 0.0000 0.0000 -0.0208 -0.0694 0.0000 0.0000 0.0000 0.0000 0.1799 0.0000 0.0000 0.0000 0.0000 0.1735 0.0000 0.0458 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:S(2) X:H(12) AX1:S0.029526 AX2:H0.028067 Kappa=1.017301;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoromethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoromethanesulfonate !Degree of planarity (1 is planar): 0.000000. C1s[2o2o2o]1f1f1f 4.0365 0.0000 0.0000 0.0000 0.1344 0.1181 0.0000 0.0000 0.0000 0.0000 0.2990 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2378 0.0414 0.0000 0.0000 0.0000 0.0000 0.0000 0.1496 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:F(5) AX1:S-0.012041 AX2:F-0.012042 Kappa=0.989648;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(methylsulfonyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylsulfonyl-benzene !Degree of planarity (1 is planar): 0.000000. C1s[2o2o@6c]1h1h1h 3.7344 0.0000 0.0000 0.0000 -0.0064 -0.0591 0.0000 0.0000 0.0000 0.0000 0.1809 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1748 0.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0475 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(17) AX1:S0.028682 AX2:H0.026949 Kappa=1.017461;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylcyclopenta-2.4-dienethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylcyclopenta-2.4-dienethione !Degree of planarity (1 is planar): 0.000006. C1s[@5c1c]1h1h1h 3.9519 0.0000 0.0000 0.0000 -0.0041 -0.0720 0.0000 0.0000 0.0000 0.0000 0.2036 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1914 0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0591 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(11) AX1:S0.029178 AX2:H0.026612 Kappa=1.006832;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthio-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthio-furan !Degree of planarity (1 is planar): 0.000008. C1s[@5c]1h1h1h 3.9557 0.0000 0.0000 0.0000 -0.0097 -0.0612 0.0000 0.0000 0.0000 0.0000 0.2113 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1840 0.0379 0.0000 0.0000 0.0000 0.0000 0.0000 0.0667 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(9) AX1:S0.027904 AX2:H0.027875 Kappa=1.003496;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl(phenyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.000000. C1s[@6c]1h1h1h 3.9011 0.0000 0.0000 0.0000 -0.0073 -0.0544 0.0000 0.0000 0.0000 0.0000 0.2020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1737 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0615 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(2) Y:H(11) AX1:S0.027328 AX2:H0.027032 Kappa=1.004318;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-thiochromeno[4.3-c]furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-thiochromeno[4.3-c]furan !Degree of planarity (1 is planar): 0.000011. C1s[@6c]@5c1h1h 4.0050 0.0000 -0.0163 -0.0042 0.0000 0.0378 0.0000 0.0000 -0.0504 0.0010 0.0000 -0.1096 -0.2020 0.0000 0.0000 0.1623 -0.0288 0.0110 0.0000 0.0000 -0.0289 0.0636 0.0000 0.0000 0.0199 0.0234 Symmetrie: mz KS: X:S(8) Y:C(6) AX1:S0.051353 AX2:C0.027082 Kappa=1.007271;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetramethylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetramethylsilane !Degree of planarity (1 is planar): 0.000000. C1si[1c1c1c]1h1h1h 3.6597 0.0000 0.0000 0.0000 0.0301 0.0292 0.0000 0.0000 0.0000 0.0000 0.1598 0.0000 0.0000 0.0000 0.0000 0.1585 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0571 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(1) X:H(4) AX1:Si0.023527 AX2:H-0.067613 Kappa=1.021865;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloro(methyl)silane !Degree of planarity (1 is planar): 0.000000. C1si[1cl1cl1cl]1h1h1h 2.9066 0.0000 0.0000 0.0000 0.0574 0.0444 0.0000 0.0000 0.0000 0.0000 0.0989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) Y:H(8) AX1:Si0.025649 AX2:H0.025622 Kappa=1.034807;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoro(methyl)silane !Degree of planarity (1 is planar): 0.000000. C1si[1f1f1f]1h1h1h 2.9447 0.0000 0.0000 0.0000 0.0651 0.0547 0.0000 0.0000 0.0000 0.0000 0.0968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) Y:H(8) AX1:Si0.025495 AX2:H-0.015855 Kappa=1.036203;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilane !Degree of planarity (1 is planar): 0.000000. C1si[1h1h1h]1h1h1h 3.7162 0.0000 0.0000 0.0000 0.0172 0.0144 0.0000 0.0000 0.0000 0.0000 0.1648 0.0000 0.0000 0.0000 0.0000 0.1648 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 -0.0579 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) X:H(6) AX1:Si0.024850 AX2:H0.024850 Kappa=1.017741;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylsilylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylsilylamine !Degree of planarity (1 is planar): 0.000000. C1si[1n1c1c]1h1h1h 3.7264 0.0000 0.0000 0.0000 0.0360 0.0328 0.0000 0.0000 0.0000 0.0000 0.1649 0.0000 0.0000 0.0000 0.0000 0.1605 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 -0.0573 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) X:H(8) AX1:Si0.023291 AX2:H0.023265 Kappa=1.017737;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldimethylhydroxysilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldimethylhydroxysilane !Degree of planarity (1 is planar): 0.000004. C1si[1o1c1c]1c1h1h 3.8208 0.0000 0.0233 0.0148 0.0000 -0.0157 0.0000 0.0000 0.0274 0.0068 0.0000 -0.0792 -0.1736 0.0000 0.0000 0.1338 -0.0115 -0.0001 0.0000 0.0000 -0.0274 0.0544 0.0000 0.0000 0.0037 0.0210 Symmetrie: mz KS: X:Si(2) Y:C(6) AX1:Si0.021142 AX2:C0.019883 Kappa=1.013486;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silamethypropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silamethypropan-2-ol !Degree of planarity (1 is planar): 0.000000. C1si[1o1c1c]1h1h1h 3.7634 0.0000 0.0000 0.0000 -0.0026 -0.0055 0.0000 0.0000 0.0000 0.0000 0.1938 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1467 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0506 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(8) Y:H(7) AX1:H0.023211 AX2:H0.023033 Kappa=1.019524;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-phenylsilabutan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-phenylsilabutan-2-ol !Degree of planarity (1 is planar): 0.000006. C1si[1o1c1c]@6c1c1h 3.8961 0.0000 0.0056 0.0047 0.0139 0.0233 0.0057 0.0004 0.0029 -0.0041 0.1654 0.0267 0.0095 0.0156 0.0217 -0.0435 -0.1729 0.0216 0.0035 0.0019 -0.0056 -0.0121 0.0146 0.0524 0.0047 0.0164 Symmetrie: 1 KS: Z:Si(3) Y:C(7) AX1:Si0.028894 AX2:C0.020546 Kappa=1.013724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenylsilabutan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenylsilabutan-2-ol !Degree of planarity (1 is planar): 0.000002. C1si[1o@6c1c]1c1h1h 3.7949 0.0000 0.0181 0.0134 0.0000 -0.0160 0.0000 0.0000 0.0247 0.0048 0.0000 -0.0824 -0.1728 0.0000 0.0000 0.1346 -0.0198 0.0007 0.0000 0.0000 -0.0288 0.0575 0.0000 0.0000 0.0067 0.0155 Symmetrie: mz KS: X:Si(2) Y:C(5) AX1:Si0.020869 AX2:C0.020591 Kappa=1.015960;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silapropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silapropan-2-ol !Degree of planarity (1 is planar): 0.000000. C1si[1o@6c1c]1h1h1h 3.6966 0.0000 0.0000 0.0000 -0.0006 -0.0063 0.0000 0.0000 0.0000 0.0000 0.1882 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1430 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0470 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(12) Y:H(13) AX1:H0.024125 AX2:H0.024008 Kappa=1.022442;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butylimethylsilylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (tert-butyldimethylsilyl)phosphine !Degree of planarity (1 is planar): 0.000000. C1si[1p1c1c]1c1c1c 4.0138 0.0000 0.0000 0.0000 0.0121 0.0207 0.0000 0.0000 0.0000 0.0000 0.1814 0.0000 0.0000 0.0000 0.0000 0.1802 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(5) X:C(4) AX1:Si0.000485 AX2:C0.000373 Kappa=1.005319;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (trimethylsilyl)phosphine !Degree of planarity (1 is planar): 0.000000. C1si[1p1c1c]1h1h1h 3.8053 0.0000 0.0000 0.0000 0.0290 0.0228 0.0000 0.0000 0.0000 0.0000 0.1705 0.0000 0.0000 0.0000 0.0000 0.1683 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 -0.0614 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) X:H(6) AX1:Si0.024562 AX2:H0.024544 Kappa=1.012438;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethyl(phenyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethyl(phenyl)silane !Degree of planarity (1 is planar): 0.000000. C1si[@6c1c1c]1h1h1h 3.6349 0.0000 0.0000 0.0000 0.0268 0.0266 0.0000 0.0000 0.0000 0.0000 0.1587 0.0000 0.0000 0.0000 0.0000 0.1580 0.0000 0.0122 0.0000 0.0000 0.0000 0.0000 -0.0555 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) X:H(11) AX1:Si0.024054 AX2:H0.024037 Kappa=1.023648;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 0.999995. C2c1.5c[1.5c1s]1h 3.9347 0.0000 0.0455 0.0022 0.0000 -0.1229 0.0000 0.0000 0.0256 0.0135 0.0000 0.0366 0.0055 0.0000 0.0000 0.2103 -0.0345 0.0247 0.0000 0.0000 0.0107 -0.0081 0.0000 0.0000 0.0064 -0.0006 Symmetrie: mz KS: X:C(7) Y:C(4) AX1:C0.190484 AX2:C0.096353 Kappa=1.017475;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-2H-chromen-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-2H-chromen-5-ol !Degree of planarity (1 is planar): 0.999585. C2c1.5c[2c1c]1h 4.0016 0.0000 0.0446 0.0076 0.0000 -0.1769 0.0000 0.0000 0.0546 -0.0083 0.0000 0.0493 0.0129 0.0000 0.0000 0.2260 0.0354 0.0134 0.0000 0.0000 0.0199 -0.0100 0.0000 0.0000 -0.0174 -0.0163 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.200806 AX2:C0.090322 Kappa=1.014915;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-2H-chromen-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-2H-chromen-5-ol !Degree of planarity (1 is planar): 0.994050. C2c1.5c[2c1h]1c 4.0270 0.0000 0.0445 0.0109 0.0000 -0.1568 0.0000 0.0000 0.0451 -0.0215 0.0000 0.0412 0.0117 0.0000 0.0000 0.2201 0.0214 0.0124 0.0000 0.0000 0.0158 -0.0002 0.0000 0.0000 -0.0085 -0.0122 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.192108 AX2:C0.090322 Kappa=1.017921;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 0.998053. C2c1.5c[2c1h]1s[1n] 4.1331 0.0000 0.0494 0.0233 0.0000 -0.1506 0.0000 0.0000 0.1003 -0.0513 0.0000 0.0469 0.0021 0.0000 0.0000 0.2129 0.0162 0.0054 0.0000 0.0000 0.0169 0.0014 0.0000 0.0000 -0.0344 -0.0058 Symmetrie: mz KS: X:C(1) Y:C(6) AX1:C0.198171 AX2:C0.086634 Kappa=1.004329;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 0.999996. C2c1.5c[2c1s]1h 3.9508 0.0000 0.0490 0.0029 0.0000 -0.1266 0.0000 0.0000 0.0343 0.0095 0.0000 0.0411 0.0024 0.0000 0.0000 0.2138 -0.0362 0.0249 0.0000 0.0000 0.0140 -0.0088 0.0000 0.0000 0.0013 -0.0004 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.198471 AX2:C0.086634 Kappa=1.016757;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methacrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methacrylonitrile !Degree of planarity (1 is planar): 1.000000. C2c1.5c[3n]1c 4.0723 0.0000 0.0635 -0.0227 0.0000 -0.1553 0.0000 0.0000 0.0622 0.0197 0.0000 0.0582 0.0010 0.0000 0.0000 0.2346 -0.0173 0.0052 0.0000 0.0000 0.0152 0.0013 0.0000 0.0000 -0.0125 0.0064 Symmetrie: mz KS: X:C(5) Y:C(2) AX1:C0.204859 AX2:C0.104269 Kappa=1.016296;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-phenylacrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-phenylacrylonitrile !Degree of planarity (1 is planar): 1.000000. C2c1.5c[3n]1h 3.9320 0.0000 0.0572 -0.0165 0.0000 -0.1271 0.0000 0.0000 0.0462 0.0074 0.0000 0.0497 0.0088 0.0000 0.0000 0.2221 0.0330 0.0127 0.0000 0.0000 0.0132 -0.0127 0.0000 0.0000 -0.0178 -0.0110 Symmetrie: mz KS: X:C(4) Y:C(2) AX1:C0.192827 AX2:C0.120623 Kappa=1.029317;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)acrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)acrylonitrile !Degree of planarity (1 is planar): 1.000000. C2c1.5c[3n]@5c 4.0420 0.0000 0.0589 -0.0184 0.0000 -0.1517 0.0000 0.0000 0.0625 0.0244 0.0000 0.0535 -0.0075 0.0000 0.0000 0.2396 -0.0285 0.0079 0.0000 0.0000 0.0161 0.0070 0.0000 0.0000 -0.0254 0.0180 Symmetrie: mz KS: X:C(1) Y:C(8) AX1:C0.198640 AX2:C0.101649 Kappa=1.017523;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methyl-7H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methyl-7H-indazole !Degree of planarity (1 is planar): 1.000000. C2c1.5c[@5c1h]1h 3.9982 0.0000 0.0464 0.0047 0.0000 -0.1630 0.0000 0.0000 0.0356 -0.0025 0.0000 0.0434 0.0130 0.0000 0.0000 0.2315 0.0033 0.0179 0.0000 0.0000 0.0116 -0.0098 0.0000 0.0000 -0.0041 -0.0069 Symmetrie: mz KS: X:C(8) Y:C(6) AX1:C0.192592 AX2:C0.093434 Kappa=1.018514;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 0.998988. C2c1.5n[1s1h]1h 3.9531 0.0000 0.0693 -0.0085 0.0000 -0.1662 0.0000 0.0000 0.0641 0.0345 0.0000 0.0430 -0.0079 0.0000 0.0000 0.2441 -0.0452 0.0193 0.0000 0.0000 0.0233 -0.0182 0.0000 0.0000 -0.0098 0.0353 Symmetrie: mz KS: X:C(8) Y:N(6) AX1:C0.190484 AX2:N0.089180 Kappa=1.016189;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylprop-1-ene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylprop-1-ene !Degree of planarity (1 is planar): 1.000000. C2c1c1c 4.0371 0.0000 0.0000 0.0000 0.0598 0.1395 0.0000 0.0000 -0.1163 0.0000 0.1592 0.0000 0.0000 0.1902 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0171 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(5) AX1:C0.208270 AX2:C0.035800 Kappa=1.016077;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propene !Degree of planarity (1 is planar): 1.000000. C2c1c1h 4.0265 0.0000 0.0608 0.0077 0.0000 -0.1771 0.0000 0.0000 0.0555 -0.0018 0.0000 0.0589 0.0031 0.0000 0.0000 0.2264 0.0238 0.0144 0.0000 0.0000 0.0228 -0.0089 0.0000 0.0000 -0.0121 -0.0077 Symmetrie: mz KS: X:C(2) Y:C(6) AX1:C0.211690 AX2:C0.042460 Kappa=1.012569;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloropropene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloropropene !Degree of planarity (1 is planar): 1.000000. C2c1cl1c 4.1268 0.0000 -0.0838 -0.0482 0.0000 -0.1298 0.0000 0.0000 -0.1229 0.0510 0.0000 -0.0331 -0.0529 0.0000 0.0000 0.2292 -0.0233 0.0124 0.0000 0.0000 -0.0117 0.0199 0.0000 0.0000 0.0206 0.0067 Symmetrie: mz KS: X:Cl(4) Y:C(3) AX2:C0.046407 AX1:Cl-0.026878 Kappa=1.000672;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dichloroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dichloroethene !Degree of planarity (1 is planar): 1.000000. C2c1cl1cl 4.1681 0.0000 0.0000 0.0000 0.1159 0.1537 0.0000 0.0000 -0.0191 0.0000 0.1619 0.0000 0.0000 0.2059 0.0000 0.0000 0.0000 -0.0275 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0221 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:Cl(3) AX1:C0.216580 AX2:Cl0.000485 Kappa=0.996202;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloroethene !Degree of planarity (1 is planar): 1.000000. C2c1cl1h 4.1009 0.0000 -0.0826 0.0453 0.0000 -0.1329 0.0000 0.0000 -0.1058 -0.0594 0.0000 -0.0364 0.0523 0.0000 0.0000 0.2296 0.0437 0.0193 0.0000 0.0000 0.0001 -0.0204 0.0000 0.0000 0.0193 -0.0101 Symmetrie: mz KS: X:Cl(3) Y:C(1) AX2:C0.218477 AX1:Cl-0.006908 Kappa=0.998699;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoropropene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoropropene !Degree of planarity (1 is planar): 1.000000. C2c1f1c 4.0114 0.0000 -0.1213 -0.0467 0.0000 -0.1282 0.0000 0.0000 -0.1456 0.0539 0.0000 -0.0605 -0.0550 0.0000 0.0000 0.2526 -0.0284 0.0181 0.0000 0.0000 -0.0221 0.0238 0.0000 0.0000 0.0413 0.0124 Symmetrie: mz KS: X:F(4) Y:C(3) AX2:C0.052881 AX1:F-0.022268 Kappa=1.010506;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-difluoroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-difluoroethene !Degree of planarity (1 is planar): 1.000000. C2c1f1f 3.8898 0.0000 0.0000 0.0000 0.1687 0.1663 0.0000 0.0000 -0.0090 0.0000 0.1590 0.0000 0.0000 0.2599 0.0000 0.0000 0.0000 -0.0638 0.0000 0.0000 -0.0366 0.0000 0.0000 0.0000 0.0358 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:F(3) AX1:C0.223600 AX2:F0.015343 Kappa=1.015291;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoroethene !Degree of planarity (1 is planar): 1.000000. C2c1f1h 3.9336 0.0000 -0.1188 0.0505 0.0000 -0.1275 0.0000 0.0000 -0.1305 -0.0618 0.0000 -0.0634 0.0543 0.0000 0.0000 0.2546 0.0406 0.0259 0.0000 0.0000 -0.0110 -0.0241 0.0000 0.0000 0.0389 -0.0170 Symmetrie: mz KS: X:F(3) Y:C(1) AX2:C0.221578 AX1:F-0.010392 Kappa=1.012449;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethene !Degree of planarity (1 is planar): 1.000000. C2c1h1h 3.9346 0.0000 0.0000 0.0000 0.0644 0.1329 0.0000 0.0000 -0.1180 0.0000 0.1525 0.0000 0.0000 0.1882 0.0000 0.0000 0.0000 -0.0159 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0000 0.0228 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(3) AX1:C0.213910 AX2:H0.033213 Kappa=1.016040;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethenamine !Degree of planarity (1 is planar): 1.000000. C2c1n 3.8041 0.0000 0.3199 -0.6267 0.0000 0.1113 0.0000 0.0000 0.2010 0.0221 0.0000 0.6761 -0.4687 0.0000 0.0000 0.9112 0.2196 0.8685 0.0000 0.0000 0.2226 0.5031 0.0000 0.0000 0.2112 0.3283 Symmetrie: mz KS: X:C(6) Y:N(5) AX1:C0.198531 AX2:N0.069179 Kappa=1.503205;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-propenamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-propenamide !Degree of planarity (1 is planar): 0.995070. C2c1n1c 4.0926 0.0000 0.0715 -0.0210 0.0000 -0.1738 0.0000 0.0000 0.0722 0.0226 0.0000 0.0607 -0.0071 0.0000 0.0000 0.2513 0.0058 0.0057 0.0000 0.0000 0.0226 -0.0073 0.0000 0.0000 -0.0311 0.0096 Symmetrie: mz KS: X:C(2) Y:N(9) AX1:C0.201340 AX2:N0.068208 Kappa=1.008547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoethene !Degree of planarity (1 is planar): 0.994636. C2c1n1h 3.9353 0.0000 -0.0383 0.0563 0.0000 -0.1633 0.0000 0.0000 -0.0347 -0.0659 0.0000 -0.0428 0.0370 0.0000 0.0000 0.2262 0.0420 0.0058 0.0000 0.0000 0.0039 -0.0241 0.0000 0.0000 0.0266 0.0000 Symmetrie: mz KS: X:N(3) Y:C(6) AX2:C0.204956 AX1:N0.075593 Kappa=1.012566;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminoethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminoethene !Degree of planarity (1 is planar): 1.000000. C2c1n1n 4.0875 0.0000 0.0000 0.0000 0.0820 0.1585 0.0000 0.0000 -0.1001 0.0000 0.1881 0.0000 0.0000 0.2250 0.0000 0.0000 0.0000 -0.0564 0.0000 0.0000 -0.0314 0.0000 0.0000 0.0000 0.0139 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(5) AX1:C0.197890 AX2:N0.065424 Kappa=1.006511;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxypropene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxypropene !Degree of planarity (1 is planar): 1.000000. C2c1o1c 4.0630 0.0000 0.0834 -0.0469 0.0000 -0.1654 0.0000 0.0000 0.0828 0.0589 0.0000 0.0725 -0.0165 0.0000 0.0000 0.2637 -0.0055 0.0102 0.0000 0.0000 0.0273 -0.0005 0.0000 0.0000 -0.0462 0.0175 Symmetrie: mz KS: X:C(2) Y:O(9) AX1:C0.206800 AX2:O0.030112 Kappa=1.008470;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethenol !Degree of planarity (1 is planar): 1.000000. C2c1o1h 4.0040 0.0000 -0.0823 0.0490 0.0000 -0.1505 0.0000 0.0000 -0.0841 -0.0665 0.0000 -0.0520 0.0540 0.0000 0.0000 0.2641 0.0157 0.0166 0.0000 0.0000 0.0002 -0.0263 0.0000 0.0000 0.0409 -0.0213 Symmetrie: mz KS: X:O(5) Y:C(2) AX2:C0.213760 AX1:O0.032471 Kappa=1.011292;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-aminoethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethenol !Degree of planarity (1 is planar): 0.997131. C2c1o1n 4.0647 0.0000 0.0994 -0.0268 0.0000 -0.1626 0.0000 0.0000 0.0907 0.0376 0.0000 0.0764 -0.0129 0.0000 0.0000 0.2843 -0.0151 0.0050 0.0000 0.0000 0.0257 0.0092 0.0000 0.0000 -0.0699 0.0089 Symmetrie: mz KS: X:C(1) Y:O(3) AX1:C0.200020 AX2:O0.034373 Kappa=1.006010;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-2-yl)ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-2-yl)ethenol !Degree of planarity (1 is planar): 1.000000. C2c1o@5c 4.0317 0.0000 0.0809 -0.0417 0.0000 -0.1649 0.0000 0.0000 0.0768 0.0528 0.0000 0.0640 -0.0265 0.0000 0.0000 0.2751 -0.0208 0.0081 0.0000 0.0000 0.0223 0.0022 0.0000 0.0000 -0.0476 0.0247 Symmetrie: mz KS: X:C(8) Y:O(1) AX1:C0.198608 AX2:O0.031046 Kappa=1.012901;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylethenol !Degree of planarity (1 is planar): 0.999619. C2c1o@6c 4.0309 0.0000 0.0808 -0.0470 0.0000 -0.1611 0.0000 0.0000 0.0807 0.0581 0.0000 0.0669 -0.0235 0.0000 0.0000 0.2645 -0.0177 0.0087 0.0000 0.0000 0.0220 -0.0001 0.0000 0.0000 -0.0480 0.0209 Symmetrie: mz KS: X:C(1) Y:O(3) AX1:C0.202361 AX2:O0.028908 Kappa=1.012837;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-prop-1-en-2-yl-sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-prop-1-en-2-yl-sulfane !Degree of planarity (1 is planar): 1.000000. C2c1s[1c]1c 4.1676 0.0000 -0.0430 0.0469 0.0000 -0.1600 0.0000 0.0000 -0.0561 -0.0600 0.0000 -0.0235 0.0489 0.0000 0.0000 0.2154 0.0635 0.0074 0.0000 0.0000 -0.0008 -0.0202 0.0000 0.0000 0.0122 -0.0092 Symmetrie: mz KS: X:S(3) Y:C(1) AX2:C0.205448 AX1:S0.017786 Kappa=1.001039;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene-1.1-dioxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene-1.1-dioxide !Degree of planarity (1 is planar): 1.000000. C2c1s[2o2o1c]1h 3.9637 0.0000 -0.0328 0.0618 0.0000 -0.1313 0.0000 0.0000 -0.0854 -0.0137 0.0000 -0.0170 0.0440 0.0000 0.0000 0.1911 -0.0408 0.0171 0.0000 0.0000 -0.0077 -0.0100 0.0000 0.0000 0.0247 -0.0014 Symmetrie: mz KS: X:S(2) Y:C(4) AX2:C0.210006 AX1:S-0.002481 Kappa=1.014187;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trichlorosilyl)ethenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trichlorosilyl)ethenamine !Degree of planarity (1 is planar): 0.980041. C2c1si[1cl1cl1cl]1n 4.0219 0.0000 0.0623 -0.0230 0.0000 -0.1617 0.0000 0.0000 0.0631 0.0162 0.0000 0.0472 -0.0289 0.0000 0.0000 0.2308 0.0209 0.0026 0.0000 0.0000 0.0153 -0.0058 0.0000 0.0000 -0.0276 0.0118 Symmetrie: mz KS: X:C(6) Y:N(5) AX1:C0.199613 AX2:N0.070840 Kappa=1.009750;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/allene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. C2c2c 4.1016 0.0000 0.0000 0.0000 -0.0001 0.3157 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0904 0.0000 0.0000 0.0000 -0.0149 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0025 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:C(1) AX1:C0.238780 AX2:C0.238780 Kappa=1.017938;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/prop-1-en-2-ylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: prop-1-en-2-ylcyclopropane !Degree of planarity (1 is planar): 0.999992. C2c@3c1c 4.0527 0.0000 0.0597 -0.0024 0.0000 -0.1752 0.0000 0.0000 0.0580 -0.0008 0.0000 0.0596 0.0001 0.0000 0.0000 0.2321 0.0055 0.0080 0.0000 0.0000 0.0237 0.0026 0.0000 0.0000 -0.0139 0.0030 Symmetrie: mz KS: X:C(6) Y:C(3) AX1:C0.207643 AX2:C0.048711 Kappa=1.014221;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/vinylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: vinylcyclopropane !Degree of planarity (1 is planar): 0.999922. C2c@3c1h 3.9702 0.0000 0.0552 0.0044 0.0000 -0.1742 0.0000 0.0000 0.0579 -0.0032 0.0000 0.0608 0.0056 0.0000 0.0000 0.2233 0.0354 0.0153 0.0000 0.0000 0.0210 -0.0065 0.0000 0.0000 -0.0223 -0.0136 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.210453 AX2:C0.057215 Kappa=1.018584;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dicyclopropylethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dicyclopropylethene !Degree of planarity (1 is planar): 0.999971. C2c@3c@3c 4.0057 0.0000 0.0598 0.0023 0.0000 -0.1751 0.0000 0.0000 0.0550 0.0000 0.0000 0.0575 -0.0016 0.0000 0.0000 0.2271 -0.0048 0.0101 0.0000 0.0000 0.0248 0.0000 0.0000 0.0000 -0.0159 -0.0001 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.204129 AX2:C0.050892 Kappa=1.017662;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. C2c@5c1h 3.9906 0.0000 -0.0270 0.0470 0.0000 -0.1754 0.0000 0.0000 -0.0276 -0.0486 0.0000 -0.0331 0.0428 0.0000 0.0000 0.2309 0.0280 0.0163 0.0000 0.0000 -0.0144 -0.0109 0.0000 0.0000 0.0151 -0.0110 Symmetrie: mz KS: X:H(18) Y:C(15) AX2:C0.205547 AX1:H0.031783 Kappa=1.015444;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(prop-1-en-2-yl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(prop-1-en-2-yl)benzene !Degree of planarity (1 is planar): 0.999861. C2c@6c1c 4.0696 0.0000 0.0560 0.0008 0.0000 -0.1740 0.0000 0.0000 0.0546 -0.0011 0.0000 0.0547 0.0033 0.0000 0.0000 0.2325 0.0072 0.0086 0.0000 0.0000 0.0190 0.0020 0.0000 0.0000 -0.0090 0.0027 Symmetrie: mz KS: X:C(9) Y:C(3) AX1:C0.203254 AX2:C0.054803 Kappa=1.013393;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/styrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: styrene !Degree of planarity (1 is planar): 1.000000. C2c@6c1h 3.9625 0.0000 0.0580 0.0163 0.0000 -0.1707 0.0000 0.0000 0.0585 -0.0063 0.0000 0.0525 0.0069 0.0000 0.0000 0.2207 0.0365 0.0128 0.0000 0.0000 0.0173 -0.0067 0.0000 0.0000 -0.0134 -0.0094 Symmetrie: mz KS: X:C(12) Y:C(1) AX1:C0.206244 AX2:C0.071724 Kappa=1.021404;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1-cyclopropylvinyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1-cyclopropylvinyl)benzene !Degree of planarity (1 is planar): 0.999872. C2c@6c@3c 4.0311 0.0000 0.0539 0.0030 0.0000 -0.1717 0.0000 0.0000 0.0555 -0.0002 0.0000 0.0547 0.0019 0.0000 0.0000 0.2294 -0.0013 0.0095 0.0000 0.0000 0.0181 -0.0004 0.0000 0.0000 -0.0195 0.0010 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.202725 AX2:C0.052488 Kappa=1.016746;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:26 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylethene !Degree of planarity (1 is planar): 1.000000. C2c@6c@6c 4.0496 0.0000 0.0000 0.0000 0.0529 0.1303 0.0000 0.0000 -0.1148 0.0000 0.1668 0.0000 0.0000 0.1898 0.0000 0.0000 0.0000 -0.0176 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0142 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(3) AX1:C0.200200 AX2:C0.052885 Kappa=1.016433;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:26 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetimidoyl_cyanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetimidoyl_cyanide !Degree of planarity (1 is planar): 1.000000. C2n1.5c[3n]1c 4.0573 0.0000 0.0000 -0.0340 0.0705 0.1658 0.0000 0.0166 -0.1205 0.0000 0.1892 0.0000 -0.0401 0.2062 0.0000 0.0000 -0.0174 -0.0263 0.0000 0.0275 -0.0058 0.0000 0.0000 0.0139 0.0143 0.0000 Symmetrie: mx KS: Z:N(5) Y:C(3) AX1:N0.194560 AX2:C0.085011 Kappa=1.015748;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformimidoamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylformimidoamine !Degree of planarity (1 is planar): 0.999446. C2n1.5n[1c1c]1h 3.9769 0.0000 -0.0388 0.0504 0.0000 -0.1913 0.0000 0.0000 -0.0181 -0.0725 0.0000 -0.0160 0.0319 0.0000 0.0000 0.2696 0.0516 0.0016 0.0000 0.0000 0.0139 -0.0275 0.0000 0.0000 0.0556 -0.0131 Symmetrie: mz KS: X:N(1) Y:N(5) AX2:N0.184852 AX1:N0.100827 Kappa=1.014257;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-imidomethylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-imidomethylamide !Degree of planarity (1 is planar): 1.000000. C2n1.5n[1c1h]1h 4.0044 0.0000 -0.0442 0.0496 0.0000 -0.1985 0.0000 0.0000 -0.0227 -0.0661 0.0000 -0.0205 0.0344 0.0000 0.0000 0.2728 0.0500 0.0080 0.0000 0.0000 0.0091 -0.0309 0.0000 0.0000 0.0467 -0.0120 Symmetrie: mz KS: X:N(1) Y:N(5) AX2:N0.186016 AX1:N0.105790 Kappa=1.013407;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylamine !Degree of planarity (1 is planar): 0.995073. C2n1.5n[1c1h]1s[1h] 4.0917 0.0000 0.0808 0.0010 0.0057 -0.1785 -0.0079 0.0023 0.0842 -0.0529 0.0034 0.0325 -0.0095 -0.0023 -0.0127 0.2655 -0.0112 0.0038 -0.0023 -0.0012 0.0208 -0.0079 -0.0042 -0.0136 -0.0341 0.0350 Symmetrie: 1 KS: X:N(3) Y:N(4) AX1:N0.192898 AX2:N0.099916 Kappa=1.005616;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/iminoaminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: iminoaminomethane !Degree of planarity (1 is planar): 0.997763. C2n1.5n[1h1h]1h 4.0386 0.0000 -0.0498 0.0531 0.0000 -0.2041 0.0000 0.0000 -0.0413 -0.0684 0.0000 -0.0259 0.0380 0.0000 0.0000 0.2669 0.0712 0.0071 0.0000 0.0000 0.0118 -0.0282 0.0000 0.0000 0.0396 -0.0172 Symmetrie: mz KS: X:N(3) Y:N(4) AX2:N0.192721 AX1:N0.089491 Kappa=1.006972;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-thiomethylaminphenyl_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-thiomethylaminphenyl_cation !Degree of planarity (1 is planar): 0.998471. C2n1.5n[@6c1h]1s[1h] 4.0164 0.0000 0.0841 -0.0148 0.0000 -0.1755 0.0000 0.0000 0.0979 -0.0453 0.0000 0.0315 -0.0096 0.0000 0.0000 0.2588 0.0042 0.0061 0.0000 0.0000 0.0199 -0.0038 0.0000 0.0000 -0.0397 0.0253 Symmetrie: mz KS: X:N(1) Y:N(4) AX1:N0.194963 AX2:N0.093021 Kappa=1.012854;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propaneimide !Degree of planarity (1 is planar): 1.000000. C2n1c1c 4.0312 0.0000 0.0000 0.0000 0.0629 0.1619 0.0000 0.0000 -0.1448 0.0000 0.1853 0.0000 0.0000 0.1958 0.0000 0.0000 0.0000 -0.0240 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0165 0.0000 Symmetrie: mm2 KS: Z:N(2) Y:C(4) AX1:N0.192730 AX2:C0.034252 Kappa=1.016657;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanimine !Degree of planarity (1 is planar): 1.000000. C2n1c1h 4.0044 0.0000 0.0632 0.0111 0.0000 -0.2117 0.0000 0.0000 0.0579 0.0036 0.0000 0.0528 0.0075 0.0000 0.0000 0.2453 0.0400 0.0111 0.0000 0.0000 0.0265 -0.0077 0.0000 0.0000 -0.0161 -0.0183 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.197420 AX2:C0.039278 Kappa=1.012061;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methaneimide !Degree of planarity (1 is planar): 1.000000. C2n1h1h 3.9176 0.0000 0.0000 0.0000 0.0743 0.1573 0.0000 0.0000 -0.1424 0.0000 0.1751 0.0000 0.0000 0.1963 0.0000 0.0000 0.0000 -0.0184 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0000 0.0219 0.0000 Symmetrie: mm2 KS: Z:N(1) Y:H(4) AX1:N0.199298 AX2:H0.021979 Kappa=1.013248;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.999875. C2n1n1n 4.0821 0.0000 0.0879 -0.0012 0.0000 -0.2024 0.0000 0.0000 0.0882 -0.0154 0.0000 0.0432 -0.0047 0.0000 0.0000 0.2871 -0.0346 -0.0003 0.0000 0.0000 0.0244 -0.0027 0.0000 0.0000 -0.0587 0.0268 Symmetrie: mz KS: X:N(2) Y:N(4) AX1:N0.187034 AX2:N0.075280 Kappa=1.006684;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-N-methylfuran-2-carboxamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-N-methylfuran-2-carboxamidine !Degree of planarity (1 is planar): 0.998296. C2n1n@5c 4.0231 0.0000 0.0700 -0.0175 0.0000 -0.1836 0.0000 0.0000 0.0693 -0.0148 0.0000 0.0370 -0.0093 0.0000 0.0000 0.2785 -0.0484 0.0054 0.0000 0.0000 0.0139 -0.0101 0.0000 0.0000 -0.0287 0.0168 Symmetrie: mz KS: X:N(8) Y:N(1) AX1:N0.186344 AX2:N0.079397 Kappa=1.016442;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamidine !Degree of planarity (1 is planar): 0.996831. C2n1n@6c 4.0482 0.0000 0.0672 -0.0216 0.0000 -0.2041 0.0000 0.0000 0.0716 0.0028 0.0000 0.0397 -0.0064 0.0000 0.0000 0.2739 -0.0275 0.0024 0.0000 0.0000 0.0200 -0.0136 0.0000 0.0000 -0.0338 0.0304 Symmetrie: mz KS: X:N(1) Y:N(3) AX1:N0.184846 AX2:N0.083806 Kappa=1.013913;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetimidic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetimidic_acid !Degree of planarity (1 is planar): 1.000000. C2n1o1c 4.0648 0.0000 0.0886 -0.0504 0.0000 -0.1932 0.0000 0.0000 0.1086 0.0234 0.0000 0.0532 -0.0205 0.0000 0.0000 0.2827 -0.0421 0.0068 0.0000 0.0000 0.0269 -0.0052 0.0000 0.0000 -0.0153 0.0585 Symmetrie: mz KS: X:N(4) Y:O(3) AX1:N0.201997 AX2:O0.036442 Kappa=1.009171;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylethanethioimidate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylethanethioimidate !Degree of planarity (1 is planar): 1.000000. C2n1s[1c]1c 4.1027 0.0000 -0.0375 0.0536 0.0000 -0.1928 0.0000 0.0000 -0.0851 -0.0467 0.0000 -0.0112 0.0388 0.0000 0.0000 0.2389 -0.0113 0.0093 0.0000 0.0000 -0.0053 -0.0207 0.0000 0.0000 0.0034 -0.0132 Symmetrie: mz KS: X:S(3) Y:N(5) AX2:N0.195571 AX1:S-0.006395 Kappa=1.005813;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethioimidicacid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethioimidicacid !Degree of planarity (1 is planar): 1.000000. C2n1s[1h]1c 4.1106 0.0000 -0.0490 0.0504 0.0000 -0.1921 0.0000 0.0000 -0.0926 -0.0506 0.0000 -0.0126 0.0401 0.0000 0.0000 0.2411 0.0059 0.0088 0.0000 0.0000 -0.0048 -0.0222 0.0000 0.0000 0.0078 -0.0141 Symmetrie: mz KS: X:S(3) Y:N(4) AX2:N0.199506 AX1:S-0.014358 Kappa=1.004409;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(iminomethylene)methanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(iminomethylene)methanamine !Degree of planarity (1 is planar): 1.000000. C2n2n 4.0162 0.0000 -0.0073 -0.0163 0.0021 0.3709 -0.0411 -0.0437 -0.0021 -0.0006 0.0002 -0.0081 0.0338 -0.0098 -0.0526 -0.0057 0.0008 -0.0526 0.0106 0.0078 -0.0000 0.0035 0.0065 -0.0012 0.0023 -0.0003 Symmetrie: 1 KS: Z:N(3) Y:N(1) AX1:N0.255050 AX2:N0.236886 Kappa=1.032453;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furan-3-ylethanimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furan-3-ylethanimine !Degree of planarity (1 is planar): 0.999978. C2n@5c1c 4.0331 0.0000 0.0625 -0.0057 0.0000 -0.2090 0.0000 0.0000 0.0580 0.0170 0.0000 0.0443 0.0075 0.0000 0.0000 0.2538 0.0273 0.0054 0.0000 0.0000 0.0227 0.0017 0.0000 0.0000 -0.0117 -0.0161 Symmetrie: mz KS: X:N(1) Y:C(4) AX1:N0.187696 AX2:C0.061466 Kappa=1.015393;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furanyl-4H-4.9-diazabenzoazulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furanyl-4H-4.9-diazabenzoazulene !Degree of planarity (1 is planar): 0.999025. C2n@5c1h 3.9393 0.0000 0.0414 0.0161 0.0000 -0.2003 0.0000 0.0000 0.0458 -0.0020 0.0000 0.0382 0.0058 0.0000 0.0000 0.2484 0.0683 0.0176 0.0000 0.0000 0.0158 -0.0086 0.0000 0.0000 -0.0172 -0.0105 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.185245 AX2:C0.093750 Kappa=1.019853;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylethaneimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylethaneimine !Degree of planarity (1 is planar): 1.000000. C2n@6c1c 4.0452 0.0000 0.0565 -0.0004 0.0000 -0.2100 0.0000 0.0000 0.0543 -0.0096 0.0000 0.0438 0.0015 0.0000 0.0000 0.2543 -0.0183 0.0057 0.0000 0.0000 0.0232 -0.0007 0.0000 0.0000 -0.0098 0.0173 Symmetrie: mz KS: X:N(9) Y:C(3) AX1:N0.187968 AX2:C0.049106 Kappa=1.014653;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylidenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylidenamine !Degree of planarity (1 is planar): 1.000000. C2n@6c1h 3.9625 0.0000 -0.0261 0.0542 0.0000 -0.2092 0.0000 0.0000 -0.0063 -0.0649 0.0000 -0.0205 0.0398 0.0000 0.0000 0.2490 0.0396 0.0116 0.0000 0.0000 0.0016 -0.0231 0.0000 0.0000 0.0200 -0.0105 Symmetrie: mz KS: X:C(1) Y:N(12) AX2:N0.192021 AX1:C0.068986 Kappa=1.018427;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(diphenylmethylene)methanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(diphenylmethylene)methanamine !Degree of planarity (1 is planar): 0.999997. C2n@6c@6c 4.0236 0.0000 0.0529 -0.0050 0.0000 -0.1864 0.0000 0.0000 0.0489 -0.0160 0.0000 0.0460 0.0081 0.0000 0.0000 0.2511 -0.0376 0.0090 0.0000 0.0000 0.0173 -0.0050 0.0000 0.0000 -0.0131 -0.0022 Symmetrie: mz KS: X:N(2) Y:C(10) AX1:N0.189893 AX2:C0.047711 Kappa=1.019956;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N'-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N'-methylacetohydrazide !Degree of planarity (1 is planar): 0.999618. C2o1.5n[1.5n1c]1h 3.9503 0.0000 0.0685 -0.0067 0.0000 -0.2293 0.0000 0.0000 0.0896 0.0089 0.0000 0.0088 0.0140 0.0000 0.0000 0.2902 0.0045 0.0163 0.0000 0.0000 0.0120 -0.0203 0.0000 0.0000 -0.0587 0.0198 Symmetrie: mz KS: X:O(7) Y:N(5) AX1:O0.190749 AX2:N0.093014 Kappa=1.017482;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methyleneformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N`-methyleneformohydrazide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1.5n1h]1h 3.9172 0.0000 0.0728 -0.0182 0.0000 -0.2365 0.0000 0.0000 0.0952 0.0240 0.0000 0.0156 0.0066 0.0000 0.0000 0.2785 0.0051 0.0187 0.0000 0.0000 0.0108 -0.0147 0.0000 0.0000 -0.0618 0.0136 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.190682 AX2:N0.092806 Kappa=1.018077;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylazetidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylazetidin-2-one !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1c1c]1c 3.9795 0.0000 0.0541 -0.0112 0.0000 -0.2225 0.0000 0.0000 0.1179 0.0067 0.0000 0.0068 0.0063 0.0000 0.0000 0.2640 -0.0006 0.0104 0.0000 0.0000 0.0030 -0.0115 0.0000 0.0000 -0.0820 0.0052 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.193425 AX2:N0.094458 Kappa=1.019119;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-oxooxazolidine-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-oxooxazolidine-3-carbaldehyde !Degree of planarity (1 is planar): 0.999979. C2o1.5n[1c1c]1h 3.9205 0.0000 0.0728 -0.0277 0.0000 -0.2386 0.0000 0.0000 0.0888 0.0300 0.0000 0.0162 0.0052 0.0000 0.0000 0.2884 -0.0051 0.0285 0.0000 0.0000 0.0067 -0.0120 0.0000 0.0000 -0.0533 0.0184 Symmetrie: mz KS: X:O(8) Y:N(6) AX1:O0.191604 AX2:N0.085272 Kappa=1.017946;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azetidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azetidin-2-one !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1c1h]1c 3.9785 0.0000 0.0605 -0.0159 0.0000 -0.2276 0.0000 0.0000 0.1213 0.0076 0.0000 0.0103 0.0046 0.0000 0.0000 0.2653 0.0042 0.0096 0.0000 0.0000 0.0015 -0.0112 0.0000 0.0000 -0.0856 0.0011 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.197116 AX2:N0.092237 Kappa=1.018051;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylformamide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1c1h]1h 3.9179 0.0000 0.0660 -0.0072 0.0000 -0.2325 0.0000 0.0000 0.0868 0.0069 0.0000 0.0096 0.0146 0.0000 0.0000 0.2797 0.0120 0.0142 0.0000 0.0000 0.0169 -0.0206 0.0000 0.0000 -0.0543 0.0014 Symmetrie: mz KS: X:O(2) Y:N(3) AX1:O0.185270 AX2:N0.107326 Kappa=1.019748;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylcarbonylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylcarbonylamide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1c1h]1o 3.9784 0.0000 0.0850 0.0316 0.0000 -0.2239 0.0000 0.0000 0.0884 -0.0443 0.0000 0.0098 0.0180 0.0000 0.0000 0.3129 0.0261 0.0086 0.0000 0.0000 0.0095 -0.0126 0.0000 0.0000 -0.0794 -0.0176 Symmetrie: mz KS: X:O(5) Y:N(1) AX1:O0.187070 AX2:N0.111910 Kappa=1.013642;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formamide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1h1h]1h 3.9517 0.0000 -0.0498 0.0515 0.0000 -0.2408 0.0000 0.0000 -0.0386 -0.0765 0.0000 0.0016 0.0201 0.0000 0.0000 0.2789 0.0632 0.0147 0.0000 0.0000 0.0146 -0.0210 0.0000 0.0000 0.0468 -0.0367 Symmetrie: mz KS: X:N(4) Y:O(2) AX2:O0.188627 AX1:N0.106760 Kappa=1.016107;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carboxylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carboxylamide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1h1h]1o 4.0110 0.0000 0.0894 0.0275 0.0000 -0.2324 0.0000 0.0000 0.0977 -0.0398 0.0000 0.0153 0.0150 0.0000 0.0000 0.3130 0.0223 0.0057 0.0000 0.0000 0.0072 -0.0128 0.0000 0.0000 -0.0919 -0.0098 Symmetrie: mz KS: X:O(1) Y:N(4) AX1:O0.190040 AX2:N0.109514 Kappa=1.010009;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formohydrazide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1n1h]1h 3.8997 0.0000 0.0700 -0.0139 0.0000 -0.2347 0.0000 0.0000 0.0931 0.0166 0.0000 0.0131 0.0078 0.0000 0.0000 0.2711 0.0092 0.0192 0.0000 0.0000 0.0109 -0.0154 0.0000 0.0000 -0.0564 0.0051 Symmetrie: mz KS: X:O(4) Y:N(1) AX1:O0.187813 Kappa=1.016922;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoacetamide !Degree of planarity (1 is planar): 0.999094. C2o1.5n[1p1h]1c 3.9280 0.0000 0.0696 -0.0246 0.0000 -0.2332 0.0000 0.0000 0.0856 0.0217 0.0000 0.0118 0.0024 0.0000 0.0000 0.2800 -0.0039 0.0159 0.0000 0.0000 0.0069 -0.0075 0.0000 0.0000 -0.0294 0.0250 Symmetrie: mz KS: X:O(4) Y:N(2) AX1:O0.184086 AX2:N0.088068 Kappa=1.015020;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoformamide !Degree of planarity (1 is planar): 1.000000. C2o1.5n[1p1h]1h 3.8916 0.0000 0.0730 -0.0137 0.0000 -0.2382 0.0000 0.0000 0.0881 0.0170 0.0000 0.0133 0.0086 0.0000 0.0000 0.2804 0.0136 0.0175 0.0000 0.0000 0.0118 -0.0186 0.0000 0.0000 -0.0610 0.0085 Symmetrie: mz KS: X:O(4) Y:N(2) AX1:O0.190750 AX2:N0.091689 Kappa=1.015818;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-furan-3-yl-formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-furan-3-yl-formamide !Degree of planarity (1 is planar): 0.999998. C2o1.5n[@5c1h]1h 3.9042 0.0000 0.0734 -0.0151 0.0000 -0.2329 0.0000 0.0000 0.0917 0.0157 0.0000 0.0155 0.0111 0.0000 0.0000 0.2786 0.0096 0.0163 0.0000 0.0000 0.0109 -0.0164 0.0000 0.0000 -0.0612 0.0002 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.187646 AX2:N0.099059 Kappa=1.021665;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcarbamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcarbamic_acid !Degree of planarity (1 is planar): 1.000000. C2o1.5n[@6c1h]1o 3.9686 0.0000 0.0908 0.0238 0.0000 -0.2210 0.0000 0.0000 0.1016 -0.0383 0.0000 0.0113 0.0163 0.0000 0.0000 0.3051 0.0316 0.0080 0.0000 0.0000 0.0112 -0.0109 0.0000 0.0000 -0.0825 -0.0192 Symmetrie: mz KS: X:O(5) Y:N(2) AX1:O0.190533 AX2:N0.102278 Kappa=1.016896;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetone !Degree of planarity (1 is planar): 1.000000. C2o1c1c 3.9988 0.0000 -0.0334 -0.0540 0.0000 -0.2614 0.0000 0.0000 -0.0329 0.0658 0.0000 -0.0119 -0.0192 0.0000 0.0000 0.2733 -0.0247 0.0097 0.0000 0.0000 -0.0086 0.0172 0.0000 0.0000 0.0114 0.0151 Symmetrie: mz KS: X:C(3) Y:C(7) AX1:C0.025408 AX2:C0.025408 Kappa=1.017195;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetaldehyde !Degree of planarity (1 is planar): 1.000000. C2o1c1h 3.9491 0.0000 0.0678 0.0125 0.0000 -0.2617 0.0000 0.0000 0.0746 -0.0126 0.0000 0.0282 0.0037 0.0000 0.0000 0.2734 0.0188 0.0205 0.0000 0.0000 0.0167 -0.0094 0.0000 0.0000 -0.0262 0.0005 Symmetrie: mz KS: X:O(4) Y:C(3) AX1:O0.194933 AX2:C0.038757 Kappa=1.014875;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formaldehyde !Degree of planarity (1 is planar): 1.000000. C2o1h1h 3.8135 0.0000 0.0000 0.0000 0.0831 0.2009 0.0000 0.0000 -0.1752 0.0000 0.2035 0.0000 0.0000 0.1938 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 0.0206 0.0000 Symmetrie: mm2 KS: Z:O(1) Y:H(3) AX1:O0.198890 AX2:H0.009711 Kappa=1.023959;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/succinimid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: succinimid !Degree of planarity (1 is planar): 1.000000. C2o1n1c 3.9572 0.0000 0.0708 -0.0273 0.0000 -0.2359 0.0000 0.0000 0.1061 0.0245 0.0000 0.0171 -0.0042 0.0000 0.0000 0.2706 -0.0080 0.0112 0.0000 0.0000 0.0019 -0.0030 0.0000 0.0000 -0.0623 0.0101 Symmetrie: mz KS: X:O(1) Y:N(5) AX1:O0.194928 AX2:N0.075072 Kappa=1.020050;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/barbiturc_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: barbiturc_acid !Degree of planarity (1 is planar): 1.000000. C2o1n1n 3.9836 0.0000 0.0937 0.0014 0.0000 -0.2246 0.0000 0.0000 0.0952 0.0039 0.0000 0.0146 -0.0001 0.0000 0.0000 0.3019 0.0059 0.0107 0.0000 0.0000 0.0075 -0.0002 0.0000 0.0000 -0.0673 0.0083 Symmetrie: mz KS: X:O(3) Y:N(4) AX1:O0.192309 AX2:N0.076447 Kappa=1.016311;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(furan-2-carbonyl)thiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(furan-2-carbonyl)thiourea !Degree of planarity (1 is planar): 0.988599. C2o1n@5c 3.9723 0.0000 0.0862 -0.0291 0.0000 -0.2252 0.0000 0.0000 0.0707 0.0302 0.0000 0.0103 -0.0141 0.0000 0.0000 0.2968 -0.0108 0.0125 0.0000 0.0000 0.0070 0.0094 0.0000 0.0000 -0.0282 0.0199 Symmetrie: mz KS: X:O(11) Y:N(4) AX1:O0.184266 AX2:N0.056861 Kappa=1.014376;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methylenebenzohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenebenzohydrazide !Degree of planarity (1 is planar): 0.999748. C2o1n@6c 3.9642 0.0000 -0.0607 -0.0451 0.0000 -0.2259 0.0000 0.0000 -0.0537 0.0721 0.0000 -0.0062 -0.0093 0.0000 0.0000 0.2811 -0.0587 0.0150 0.0000 0.0000 0.0026 0.0125 0.0000 0.0000 0.0477 0.0295 Symmetrie: mz KS: X:N(3) Y:C(6) AX1:N0.077244 AX2:C0.039818 Kappa=1.021724;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetic_acid !Degree of planarity (1 is planar): 1.000000. C2o1o1c 4.0074 0.0000 0.0814 -0.0457 0.0000 -0.2482 0.0000 0.0000 0.0968 0.0504 0.0000 0.0219 -0.0057 0.0000 0.0000 0.2938 -0.0213 0.0144 0.0000 0.0000 0.0145 -0.0010 0.0000 0.0000 -0.0578 0.0183 Symmetrie: mz KS: X:O(2) Y:O(3) AX1:O0.195860 AX2:O0.043156 Kappa=1.013147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formic acid !Degree of planarity (1 is planar): 1.000000. C2o1o1h 3.9228 0.0000 -0.0844 0.0545 0.0000 -0.2412 0.0000 0.0000 -0.0789 -0.0943 0.0000 -0.0131 0.0242 0.0000 0.0000 0.2854 0.0367 0.0224 0.0000 0.0000 0.0058 -0.0162 0.0000 0.0000 0.0510 -0.0424 Symmetrie: mz KS: X:O(4) Y:O(2) AX2:O0.208160 AX1:O0.048482 Kappa=1.018949;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-oxooxazolidine-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-oxooxazolidine-3-carbaldehyde !Degree of planarity (1 is planar): 0.999898. C2o1o1n 3.9341 0.0000 0.0952 -0.0217 0.0000 -0.2210 0.0000 0.0000 0.1291 0.0037 0.0000 0.0202 -0.0044 0.0000 0.0000 0.2991 0.0048 0.0062 0.0000 0.0000 0.0082 0.0033 0.0000 0.0000 -0.0957 0.0093 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.203925 AX2:O0.046845 Kappa=1.021121;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropanecarboxylic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropanecarboxylic_acid !Degree of planarity (1 is planar): 1.000000. C2o1o@3c 3.9495 0.0000 0.0783 -0.0436 0.0000 -0.2459 0.0000 0.0000 0.0913 0.0513 0.0000 0.0193 -0.0091 0.0000 0.0000 0.2926 -0.0210 0.0124 0.0000 0.0000 0.0083 -0.0003 0.0000 0.0000 -0.0616 0.0192 Symmetrie: mz KS: X:O(1) Y:O(3) AX1:O0.191640 AX2:O0.043498 Kappa=1.018157;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzoic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzoic_acid !Degree of planarity (1 is planar): 1.000000. C2o1o@6c 3.9888 0.0000 0.0778 -0.0438 0.0000 -0.2417 0.0000 0.0000 0.0853 0.0499 0.0000 0.0167 -0.0152 0.0000 0.0000 0.3037 -0.0254 0.0143 0.0000 0.0000 0.0075 0.0018 0.0000 0.0000 -0.0649 0.0190 Symmetrie: mz KS: X:O(12) Y:O(11) AX1:O0.191519 AX2:O0.043394 Kappa=1.015931;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-aminothiazol-2-5H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-aminothiazol-2-5H-one !Degree of planarity (1 is planar): 1.000000. C2o1s[1c]1n 4.0033 0.0000 0.0674 0.0055 0.0000 -0.2220 0.0000 0.0000 0.1443 -0.0440 0.0000 0.0058 -0.0137 0.0000 0.0000 0.2504 0.0442 0.0184 0.0000 0.0000 0.0063 0.0036 0.0000 0.0000 -0.0511 -0.0049 Symmetrie: mz KS: X:O(1) Y:N(3) AX1:O0.204080 AX2:N0.072976 Kappa=1.014512;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-1-oxopropane-1-sulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-1-oxopropane-1-sulfonamide !Degree of planarity (1 is planar): 0.997251. C2o1s[2o2o1n]1c 3.9472 0.0000 0.0724 0.0484 0.0000 -0.2349 0.0000 0.0000 0.1213 -0.0609 0.0000 0.0141 -0.0023 0.0000 0.0000 0.2278 0.0360 0.0203 0.0000 0.0000 0.0057 -0.0140 0.0000 0.0000 -0.0283 -0.0141 Symmetrie: mz KS: X:O(8) Y:C(2) AX1:O0.209647 AX2:C0.005218 Kappa=1.021781;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. C2o@5c1h 3.8699 0.0000 0.0693 0.0062 0.0000 -0.2504 0.0000 0.0000 0.0755 -0.0069 0.0000 0.0211 0.0093 0.0000 0.0000 0.2700 0.0157 0.0183 0.0000 0.0000 0.0118 -0.0108 0.0000 0.0000 -0.0295 -0.0068 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.187905 AX2:C0.077548 Kappa=1.023276;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetophenone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetophenone !Degree of planarity (1 is planar): 1.000000. C2o@6c1c 3.9937 0.0000 0.0588 -0.0014 0.0000 -0.2542 0.0000 0.0000 0.0660 0.0001 0.0000 0.0173 0.0063 0.0000 0.0000 0.2777 0.0024 0.0152 0.0000 0.0000 0.0131 0.0001 0.0000 0.0000 -0.0174 0.0025 Symmetrie: mz KS: X:O(17) Y:C(1) AX1:O0.184250 AX2:C0.042432 Kappa=1.016945;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzaldehyde !Degree of planarity (1 is planar): 1.000000. C2o@6c1h 3.8896 0.0000 0.0636 0.0119 0.0000 -0.2531 0.0000 0.0000 0.0781 -0.0110 0.0000 0.0214 0.0102 0.0000 0.0000 0.2683 0.0180 0.0181 0.0000 0.0000 0.0132 -0.0101 0.0000 0.0000 -0.0326 -0.0073 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.189916 AX2:C0.063128 Kappa=1.023434;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyne/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propyne !Degree of planarity (1 is planar): 1.000000. C3c1.5c[1h1h1h] 4.1069 0.0000 0.0000 0.0000 0.1113 0.2626 0.0000 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(7) AX1:C0.339220 Kappa=1.022968;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/buta-1.3-diyne/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: buta-1.3-diyne !Degree of planarity (1 is planar): 1.000000. C3c1.5c[3c] 4.0604 0.0000 0.0000 0.0000 0.1099 0.2679 0.0000 0.0000 0.0000 0.0000 -0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:DUM2 AX1:C0.334330 Kappa=1.029920;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ethynyl-N-phenylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-ethynyl-N-phenylbenzenamine !Degree of planarity (1 is planar): 1.000000. C3c1.5n[@6c@6c] 4.0352 0.0000 0.0000 0.0000 0.1296 0.2430 0.0000 0.0000 0.0000 0.0000 -0.1267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:N(3) AX1:C0.336803 AX2:N0.121559 Kappa=1.031177;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/but-2-yne/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: but-2-yne !Degree of planarity (1 is planar): 1.000000. C3c1c 4.1312 0.0000 0.0000 0.0000 0.1088 0.2492 0.0000 0.0000 0.0000 0.0000 -0.0859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:C(1) AX1:C0.337240 AX2:C0.082570 Kappa=1.023165;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylene !Degree of planarity (1 is planar): 1.000000. C3c1h 4.0808 0.0000 0.0000 0.0000 0.1143 0.2650 0.0000 0.0000 0.0000 0.0000 -0.0882 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:DUM0 AX1:C0.342010 Kappa=1.020857;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/buta-1.2-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: buta-1.2-diene !Degree of planarity (1 is planar): 1.000000. C3c2c 4.0903 0.0000 0.0002 0.0003 0.0015 0.2854 0.0000 0.0000 -0.0144 -0.0146 -0.0166 0.0000 0.0000 -0.0579 -0.0585 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0011 0.0011 0.0000 0.0000 0.0006 -0.0006 Symmetrie: 1 KS: Z:C(3) Y:C(1) AX1:C0.275140 AX2:C0.227350 Kappa=1.023949;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethynylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethynylcyclopropane !Degree of planarity (1 is planar): 1.000000. C3c@3c 4.0685 0.0000 0.0000 0.0000 0.1080 0.2635 0.0000 0.0000 0.0000 0.0000 -0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(3) AX1:C0.337376 AX2:C0.105721 Kappa=1.025008;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethynylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethynylfuran !Degree of planarity (1 is planar): 1.000000. C3c@5c 4.0906 0.0000 0.0000 0.0000 0.1073 0.2657 0.0000 0.0000 0.0000 0.0000 -0.0888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(3) AX1:C0.336931 AX2:C0.124637 Kappa=1.023360;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethynylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethynylbenzene !Degree of planarity (1 is planar): 1.000000. C3c@6c 4.1064 0.0000 0.0000 0.0000 0.1003 0.2706 0.0000 0.0000 0.0000 0.0000 -0.0887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(3) AX1:C0.336580 AX2:C0.113620 Kappa=1.022655;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyanide_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyanide !Degree of planarity (1 is planar): 1.000000. C3n 3.9900 0.0000 0.0000 0.0000 0.0488 0.3196 0.0000 0.0000 0.0000 0.0000 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:DUM0 AX1:N0.291610 Kappa=1.021786;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-4H-pyran-4-ylidene-malononitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-4H-pyran-4-ylidene-malononitrile !Degree of planarity (1 is planar): 1.000000. C3n1.5c[1.5c@6c] 4.0754 0.0000 0.0000 0.0000 0.1503 0.3057 0.0000 0.0000 0.0000 0.0000 -0.0641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.308514 AX2:C0.119219 Kappa=1.033408;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-N-hydroxyacetimidoyl_cyanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-N-hydroxyacetimidoyl_cyanide !Degree of planarity (1 is planar): 1.000000. C3n1.5c[1.5n1c] 4.0845 0.0000 0.0000 0.0000 0.1500 0.3028 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:C(2) AX1:N0.311472 AX2:C0.105926 Kappa=1.030594;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylisothiocyanate !Degree of planarity (1 is planar): 1.000000. C3n1.5c[1h1h1h] 3.8043 0.0000 0.0000 0.0000 0.0091 0.2208 0.0000 0.0000 0.0000 0.0000 -0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(4) AX1:N0.304090 AX2:C0.090700 Kappa=1.035630;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methacrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methacrylonitrile !Degree of planarity (1 is planar): 1.000000. C3n1.5c[2c1c] 4.0979 0.0000 0.0000 0.0000 0.1475 0.3155 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.310294 AX2:C0.104269 Kappa=1.033660;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-3-phenylacrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-3-phenylacrylonitrile !Degree of planarity (1 is planar): 1.000000. C3n1.5c[2c1h] 4.1285 0.0000 0.0000 0.0000 0.1397 0.3229 0.0000 0.0000 0.0000 0.0000 -0.0644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.308504 AX2:C0.120623 Kappa=1.029317;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(furan-3-yl)acrylonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(furan-3-yl)acrylonitrile !Degree of planarity (1 is planar): 1.000000. C3n1.5c[2c@5c] 4.0835 0.0000 0.0000 0.0000 0.1473 0.3045 0.0000 0.0000 0.0000 0.0000 -0.0625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:C(2) AX1:N0.311093 AX2:C0.101649 Kappa=1.030292;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetimidoyl_cyanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetimidoyl_cyanide !Degree of planarity (1 is planar): 1.000000. C3n1.5c[2n1c] 4.0813 0.0000 0.0000 0.0000 0.1512 0.3047 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) X:C(2) AX1:N0.312280 AX2:C0.085011 Kappa=1.033220;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyanamide_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyanamide_anion !Degree of planarity (1 is planar): 1.000000. C3n1.5n[1.5c] 4.0962 0.0000 0.0000 0.0000 0.1291 0.3040 0.0000 0.0000 0.0000 0.0000 -0.0785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:N(3) AX1:N0.293178 AX2:N0.158480 Kappa=1.021547;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyanamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyanamide !Degree of planarity (1 is planar): 1.000000. C3n1.5n[1h1h] 4.0959 0.0000 0.0000 0.0000 0.1748 0.3106 0.0000 0.0000 0.0000 0.0000 -0.1072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:DUM1 AX1:N0.317559 Kappa=1.035784;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiocyanate_anion !Degree of planarity (1 is planar): 1.000000. C3n1.5s 4.2449 0.0000 0.0000 0.0000 0.0931 0.3026 0.0000 0.0000 0.0000 0.0000 -0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:DUM2 AX1:N0.290980 Kappa=1.004708;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetonitrile !Degree of planarity (1 is planar): 1.000000. C3n1c 4.1266 0.0000 0.0000 0.0000 0.1572 0.3126 0.0000 0.0000 0.0000 0.0000 -0.0697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.313420 AX2:C0.084070 Kappa=1.031240;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylisothiocyanate !Degree of planarity (1 is planar): 1.000000. C3n2s 4.0805 0.0000 0.0000 0.0000 0.0275 0.3171 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(9) Y:N(7) AX2:N0.274795 AX1:S0.207349 Kappa=1.011899;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carbonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carbonitrile !Degree of planarity (1 is planar): 1.000000. C3n@5c 4.0699 0.0000 0.0000 0.0000 0.1553 0.3135 0.0000 0.0000 0.0000 0.0000 -0.0678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.310407 AX2:C0.123005 Kappa=1.036007;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzonitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzonitrile !Degree of planarity (1 is planar): 1.000000. C3n@6c 4.0904 0.0000 0.0000 0.0000 0.1453 0.3071 0.0000 0.0000 0.0000 0.0000 -0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(11) Y:DUM0 AX1:N0.310478 Kappa=1.030637;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbonmonoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbonmonoxide !Degree of planarity (1 is planar): 1.000000. C3o 3.9977 0.0000 0.0000 0.0000 0.0022 0.3625 0.0000 0.0000 0.0000 0.0000 0.1019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(2) Y:DUM0 AX1:O0.273020 Kappa=1.032173;=1.078826;=1.078826;=1.078826;=1.078826;=1.078826; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-propylltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-propylltetrahedrane !Degree of planarity (1 is planar): 0.000000. C@333c1c1c1h 3.9722 0.0000 -0.0174 -0.0011 0.0000 0.0036 0.0000 0.0000 -0.0147 -0.0024 0.0000 -0.1433 -0.1773 0.0000 0.0000 0.1635 -0.0608 0.0265 0.0000 0.0000 -0.0175 0.0724 0.0000 0.0000 0.0411 0.0300 Symmetrie: mz KS: X:C(4) Y:H(11) AX1:C0.053790 AX2:H0.005732 Kappa=1.014294;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyltetrahedrane !Degree of planarity (1 is planar): 0.000000. C@333c1c1h1h 3.8818 0.0000 -0.0142 0.0045 0.0000 0.0109 0.0000 0.0000 -0.0099 0.0017 0.0000 -0.1255 -0.1815 0.0000 0.0000 0.1762 -0.0282 0.0106 0.0000 0.0000 -0.0382 0.0759 0.0000 0.0000 0.0269 0.0198 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.058752 AX2:C0.021742 Kappa=1.019752;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyltetrahedrane !Degree of planarity (1 is planar): 0.000000. C@333c1h1h1h 3.7832 0.0000 0.0000 0.0000 -0.0086 -0.0121 0.0000 0.0000 0.0000 0.0000 0.2344 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1727 0.0365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0795 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(2) Y:H(7) AX1:C0.062290 AX2:H0.023870 Kappa=1.025142;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylcyclopropane !Degree of planarity (1 is planar): 0.000000. C@3c1c1h1h 3.8845 0.0000 0.0006 0.0037 0.0000 0.0035 0.0000 0.0000 -0.0040 -0.0019 0.0000 -0.1130 -0.1825 0.0000 0.0000 0.1680 -0.0134 0.0086 0.0000 0.0000 -0.0385 0.0684 0.0000 0.0000 0.0167 0.0170 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.021175 AX2:C0.021144 Kappa=1.018142;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylcyclopropane !Degree of planarity (1 is planar): 0.000000. C@3c1h1h1h 3.7386 0.0000 0.0000 0.0000 0.0140 -0.0021 0.0000 0.0000 0.0000 0.0000 0.2149 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1637 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(7) Y:H(11) AX1:C0.030221 AX2:H0.023479 Kappa=1.023645;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.000014. C@3n1c1h1h 3.8371 0.0000 -0.0168 0.0045 0.0000 0.0210 0.0000 0.0000 -0.0444 -0.0156 0.0000 -0.1318 -0.1783 0.0000 0.0000 0.1789 -0.0427 0.0194 0.0000 0.0000 -0.0428 0.0671 0.0000 0.0000 0.0388 0.0143 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.022386 AX2:C0.019618 Kappa=1.018325;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.000014. C@3n1h1h1h 3.6995 0.0000 0.0000 0.0000 -0.0068 -0.0444 0.0000 0.0000 0.0000 0.0000 0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1664 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0664 0.0000 0.0000 Symmetrie: 3mx KS: Z:N(2) Y:H(5) AX1:N0.026551 AX2:H0.020701 Kappa=1.023306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 0.000000. C@4n1h1h1h 3.8317 0.0000 0.0000 0.0000 -0.0454 -0.0554 0.0000 0.0000 0.0000 0.0000 0.2566 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1810 0.0351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0837 0.0000 0.0000 Symmetrie: 3mx KS: Z:N(2) Y:H(18) AX1:N0.023064 AX2:H0.022444 Kappa=1.014816;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-(propan-2-ylidene)cyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-(propan-2-ylidene)cyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. C@5c1c1c 4.0502 0.0000 0.0000 0.0000 0.0460 0.1442 0.0000 0.0000 -0.1432 0.0000 0.1714 0.0000 0.0000 0.1874 0.0000 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0000 0.0172 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:C(1) AX1:C0.185140 AX2:C0.039953 Kappa=1.013858;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-tert-butylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-tert-butylfuran !Degree of planarity (1 is planar): 0.000000. C@5c1c1c1c 4.0613 0.0000 0.0000 0.0000 -0.0134 -0.0122 0.0000 0.0000 0.0000 0.0000 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1819 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0705 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(4) Y:C(7) AX1:C0.035936 AX2:C0.004829 Kappa=1.008944;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-isopropylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-isopropylfuran !Degree of planarity (1 is planar): 0.000001. C@5c1c1c1h 3.9852 0.0000 -0.0111 -0.0047 0.0000 0.0035 0.0000 0.0000 -0.0103 -0.0025 0.0000 -0.1396 -0.1743 0.0000 0.0000 0.1555 -0.0620 0.0235 0.0000 0.0000 -0.0142 0.0651 0.0000 0.0000 0.0372 0.0250 Symmetrie: mz KS: X:C(4) Y:H(12) AX1:C0.044564 AX2:H0.001139 Kappa=1.012817;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethylpyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethylpyrrole !Degree of planarity (1 is planar): 0.000000. C@5c1c1h1h 3.9236 0.0000 -0.0038 0.0067 0.0000 -0.0001 0.0000 0.0000 -0.0068 -0.0042 0.0000 -0.1183 -0.1785 0.0000 0.0000 0.1706 -0.0283 0.0044 0.0000 0.0000 -0.0329 0.0706 0.0000 0.0000 0.0206 0.0184 Symmetrie: mz KS: X:C(5) Y:C(11) AX1:C0.042305 AX2:C0.019899 Kappa=1.015610;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. C@5c1h1h 3.8525 0.0000 0.0000 0.0000 0.0611 0.1363 0.0000 0.0000 -0.1314 0.0000 0.1575 0.0000 0.0000 0.1791 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0000 0.0226 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(8) AX1:C0.200770 AX2:H0.033485 Kappa=1.023091;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylfuran !Degree of planarity (1 is planar): 0.000000. C@5c1h1h1h 3.7450 0.0000 0.0000 0.0000 0.0037 -0.0071 0.0000 0.0000 0.0000 0.0000 0.2190 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1653 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0681 0.0000 0.0000 Symmetrie: 3 KS: Z:C(4) Y:H(7) AX1:C0.055827 AX2:H0.027304 Kappa=1.025518;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(1-(furan-3-yl)ethylidene)-4-methylfuran-2(3H)-one !Degree of planarity (1 is planar): 0.998132. C@5c@5c1c 4.0443 0.0000 0.0358 -0.0084 0.0000 -0.1917 0.0000 0.0000 0.0403 0.0038 0.0000 0.0423 -0.0017 0.0000 0.0000 0.2357 0.0074 0.0113 0.0000 0.0000 0.0108 -0.0006 0.0000 0.0000 -0.0140 0.0088 Symmetrie: mz KS: X:C(3) Y:C(9) AX1:C0.180022 AX2:C0.071831 Kappa=1.015045;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:27 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(2-(furan-3-yl)propan-2-yl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(2-(furan-3-yl)propan-2-yl)furan !Degree of planarity (1 is planar): 0.000001. C@5c@5c1c1c 4.0499 0.0000 -0.0066 -0.0089 0.0000 0.0092 0.0000 0.0000 -0.0008 0.0022 0.0000 -0.1303 -0.1831 0.0000 0.0000 0.1660 -0.0480 0.0181 0.0000 0.0000 -0.0224 0.0646 0.0000 0.0000 0.0311 0.0248 Symmetrie: mz KS: X:C(3) Y:C(9) AX1:C0.022743 AX2:C0.022732 Kappa=1.008827;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:27 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1-(furan-3-yl)ethyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1-(furan-3-yl)ethyl)furan !Degree of planarity (1 is planar): 0.000000. C@5c@5c1c1h 3.9696 0.0000 -0.0056 -0.0079 0.0014 0.0124 -0.0021 -0.0025 0.0007 -0.0012 0.0373 -0.1224 -0.1826 0.0042 -0.0107 0.1718 -0.0340 0.0189 -0.0102 -0.0160 -0.0277 0.0652 -0.0058 0.0017 0.0220 0.0220 Symmetrie: 1 KS: X:C(3) Y:C(8) AX2:C0.030677 AX1:C0.030667 Kappa=1.014161;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. C@5c@5c1h 3.9623 0.0000 0.0345 0.0129 0.0000 -0.2036 0.0000 0.0000 0.0380 -0.0197 0.0000 0.0283 0.0149 0.0000 0.0000 0.2291 0.0373 0.0180 0.0000 0.0000 0.0144 -0.0132 0.0000 0.0000 -0.0131 -0.0110 Symmetrie: mz KS: X:C(1) Y:C(7) AX1:C0.170829 AX2:C0.125679 Kappa=1.017968;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethane !Degree of planarity (1 is planar): 0.000003. C@5c@5c1h1h 3.8815 0.0000 -0.0024 -0.0015 0.0000 0.0071 0.0000 0.0000 -0.0026 0.0014 0.0000 -0.1145 -0.1847 0.0000 0.0000 0.1756 -0.0215 0.0070 0.0000 0.0000 -0.0315 0.0667 0.0000 0.0000 0.0150 0.0190 Symmetrie: mz KS: X:C(1) Y:C(3) AX2:C0.040516 AX1:C0.035376 Kappa=1.019251;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-isopropyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-isopropyl-1H-pyrrole !Degree of planarity (1 is planar): 0.000000. C@5n1c1c1h 3.9762 0.0000 0.0123 -0.0462 0.0000 0.0310 0.0000 0.0000 0.0504 0.0420 0.0000 -0.1358 -0.1973 0.0000 0.0000 0.1623 -0.0612 0.0307 0.0000 0.0000 -0.0154 0.0669 0.0000 0.0000 0.0432 0.0290 Symmetrie: mz KS: X:H(12) Y:N(4) AX2:N0.024558 AX1:H-0.001089 Kappa=1.009642;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethyl-1H-pyrrole !Degree of planarity (1 is planar): 0.000000. C@5n1c1h1h 3.9103 0.0000 -0.0417 0.0026 0.0000 0.0411 0.0000 0.0000 -0.0527 -0.0046 0.0000 -0.1311 -0.1933 0.0000 0.0000 0.1893 -0.0236 0.0173 0.0000 0.0000 -0.0472 0.0704 0.0000 0.0000 0.0350 0.0183 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.025127 AX2:C0.025095 Kappa=1.014271;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrole !Degree of planarity (1 is planar): 0.000000. C@5n1h1h1h 3.7861 0.0000 0.0000 0.0000 -0.0328 -0.0613 0.0000 0.0000 0.0000 0.0000 0.2496 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.1758 0.0499 0.0000 0.0000 0.0000 0.0000 0.0026 0.0709 0.0000 0.0000 Symmetrie: 3 KS: Z:N(2) Y:H(4) AX1:N0.027102 AX2:H0.023442 Kappa=1.018449;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-1-yl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-1-yl)ethanamine !Degree of planarity (1 is planar): 0.000271. C@5n1n1c1h 3.9814 0.0000 0.0006 -0.0486 -0.0152 -0.0085 -0.0078 0.0283 0.0520 0.0140 0.2661 0.0185 -0.0149 -0.0056 -0.0035 0.0276 -0.1976 0.0551 0.0047 0.0077 0.0107 -0.0159 -0.0082 0.0893 0.0105 -0.0040 Symmetrie: 1 KS: Z:N(1) Y:N(4) AX1:N0.019058 AX2:N0.012784 Kappa=1.006562;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-tert-butylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-tert-butylbenzene !Degree of planarity (1 is planar): 0.000000. C@6c1c1c1c 4.0391 0.0000 0.0000 0.0000 -0.0085 -0.0094 0.0000 0.0000 0.0000 0.0000 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1790 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(5) Y:C(4) AX1:C0.004395 AX2:C0.003796 Kappa=1.010719;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cumene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cumene !Degree of planarity (1 is planar): 0.000000. C@6c1c1c1h 3.9390 0.0000 -0.0028 -0.0063 0.0000 -0.0017 0.0000 0.0000 -0.0091 0.0044 0.0000 -0.1364 -0.1687 0.0000 0.0000 0.1441 -0.0628 0.0216 0.0000 0.0000 -0.0135 0.0600 0.0000 0.0000 0.0264 0.0200 Symmetrie: mz KS: X:C(4) Y:H(13) AX1:C0.022058 AX2:H0.003461 Kappa=1.015244;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethylidene-4-hydroxynaphthalen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethylidene-4-hydroxynaphthalen-2-one !Degree of planarity (1 is planar): 0.997114. C@6c1c1h 3.9370 0.0000 0.0466 0.0191 0.0000 -0.2101 0.0000 0.0000 0.0441 -0.0243 0.0000 0.0432 0.0093 0.0000 0.0000 0.2172 0.0454 0.0153 0.0000 0.0000 0.0134 -0.0141 0.0000 0.0000 -0.0031 -0.0144 Symmetrie: mz KS: X:C(12) Y:C(14) AX1:C0.183037 AX2:C0.053767 Kappa=1.018947;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylbenzene !Degree of planarity (1 is planar): 0.000000. C@6c1c1h1h 3.9077 0.0000 0.0047 0.0069 0.0000 0.0084 0.0000 0.0000 0.0015 0.0006 0.0000 -0.1249 -0.1776 0.0000 0.0000 0.1644 -0.0285 0.0093 0.0000 0.0000 -0.0323 0.0637 0.0000 0.0000 0.0204 0.0212 Symmetrie: mz KS: X:C(6) Y:C(8) AX1:C0.030527 AX2:C0.023455 Kappa=1.015835;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. C@6c1h1h 3.8597 0.0000 0.0000 0.0000 0.0519 0.1242 0.0000 0.0000 -0.1359 0.0000 0.1605 0.0000 0.0000 0.1733 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0000 0.0222 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(15) AX1:C0.190481 AX2:H0.036810 Kappa=1.021683;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/toluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: toluene !Degree of planarity (1 is planar): 0.000000. C@6c1h1h1h 3.8152 0.0000 0.0000 0.0000 0.0105 -0.0042 0.0000 0.0000 0.0000 0.0000 0.2189 0.0000 0.0000 0.0000 0.0000 0.1664 0.0000 0.0291 0.0000 0.0000 0.0000 0.0000 -0.0668 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(2) X:H(12) AX1:C0.032907 AX2:H0.023706 Kappa=1.018201;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-phenyl-2H-pyrrol-2-ylidenemethyl-1H-pyrrole !Degree of planarity (1 is planar): 0.999997. C@6c@5c@5c 4.0034 0.0000 0.0273 0.0000 0.0000 -0.2003 0.0000 0.0000 0.0297 -0.0138 0.0000 0.0277 0.0146 0.0000 0.0000 0.2348 0.0119 0.0111 0.0000 0.0000 0.0110 -0.0082 0.0000 0.0000 -0.0152 -0.0134 Symmetrie: mz KS: X:C(9) Y:C(1) AX1:C0.156751 AX2:C0.111430 Kappa=1.019328;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-((1H-imidazol-2-yl)(phenyl)methyl)-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-((1H-imidazol-2-yl)(phenyl)methyl)-1H-imidazole !Degree of planarity (1 is planar): 0.000003. C@6c@5c@5c1h 3.9731 0.0000 0.0001 -0.0105 -0.0095 0.0044 -0.0015 0.0101 0.0093 0.0007 0.2261 0.0197 0.0172 0.0147 0.0187 -0.0340 -0.1771 0.0287 -0.0073 -0.0016 -0.0061 -0.0069 0.0111 0.0678 0.0025 0.0129 Symmetrie: 1 KS: Z:C(8) Y:C(13) AX1:C0.028923 AX2:C0.026896 Kappa=1.014815;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-diphenylpropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-diphenylpropane !Degree of planarity (1 is planar): 0.000243. C@6c@6c1c1c 4.0717 0.0000 0.0000 0.0000 -0.0035 -0.0002 0.0000 0.0000 0.0065 0.0000 -0.0011 0.0000 0.0000 -0.2840 0.0000 0.0000 0.0000 -0.0664 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0000 0.0467 0.0000 Symmetrie: mm2 KS: Z:DUM7 Y:C(10) AX2:C0.001772 Kappa=1.008826;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylethane !Degree of planarity (1 is planar): 0.000008. C@6c@6c1c1h 3.9911 0.0000 0.0016 -0.0007 0.0000 -0.0042 0.0000 0.0000 0.0030 0.0014 0.0000 -0.1244 -0.1852 0.0000 0.0000 0.1608 -0.0477 0.0184 0.0000 0.0000 -0.0271 0.0567 0.0000 0.0000 0.0380 0.0198 Symmetrie: mz KS: X:H(18) Y:C(9) AX2:C0.022390 AX1:H0.003191 Kappa=1.013441;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-benzylidenecyclohexa-2.5-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-benzylidenecyclohexa-2,5-dienone !Degree of planarity (1 is planar): 0.999573. C@6c@6c1h 3.9392 0.0000 -0.0165 0.0371 0.0000 -0.1846 0.0000 0.0000 0.0100 -0.0486 0.0000 -0.0170 0.0355 0.0000 0.0000 0.2145 0.0621 0.0164 0.0000 0.0000 0.0042 -0.0113 0.0000 0.0000 0.0029 -0.0180 Symmetrie: mz KS: X:C(4) Y:C(8) AX2:C0.176148 AX1:C0.083269 Kappa=1.019237;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethane !Degree of planarity (1 is planar): 0.000005. C@6c@6c1h1h 3.7259 0.0000 0.0000 0.0000 0.0141 -0.0064 0.0000 0.0000 0.0061 0.0000 -0.0082 0.0000 0.0000 -0.2548 0.0000 0.0000 0.0000 -0.0483 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 0.0304 0.0000 Symmetrie: mm2 KS: Z:DUM5 Y:C(3) AX2:C0.024591 Kappa=1.029533;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylmethane_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylmethane_cation !Degree of planarity (1 is planar): 1.000000. C@6c@6c@6c 4.0215 0.0000 0.0000 0.0000 -0.0001 0.0641 0.0000 0.0000 -0.1052 0.0000 0.1924 0.0000 0.0000 0.1411 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0000 0.0068 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(13) AX2:C0.080821 AX1:C0.080742 Kappa=1.019764;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylmethane !Degree of planarity (1 is planar): 0.000000. C@6c@6c@6c1h 3.8120 0.0000 0.0000 0.0000 -0.0029 0.0018 0.0000 0.0000 0.0000 0.0000 0.1923 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1719 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0379 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(20) Y:C(1) AX2:C0.012931 AX1:H0.012831 Kappa=1.028313;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-tert-butylborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-tert-butylborazine !Degree of planarity (1 is planar): 0.000000. C@6n1c1c1c 4.0617 0.0000 0.0000 0.0000 -0.0492 -0.0675 0.0000 0.0000 0.0000 0.0000 0.2419 0.0000 0.0000 0.0000 0.0000 0.1903 0.0000 0.0602 0.0000 0.0000 0.0000 0.0000 -0.0748 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:N(6) X:C(14) AX1:N0.006669 AX2:C0.001357 Kappa=1.005345;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-propylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-propylpyridinium_cation !Degree of planarity (1 is planar): 0.000000. C@6n1c1c1h 3.9312 0.0000 -0.0818 -0.0028 0.0000 0.0730 0.0000 0.0000 -0.1266 0.0195 0.0000 -0.1346 -0.1904 0.0000 0.0000 0.1289 -0.0738 0.0325 0.0000 0.0000 -0.0217 0.0514 0.0000 0.0000 0.0501 0.0205 Symmetrie: mz KS: X:N(4) Y:H(13) AX1:N0.027270 AX2:H-0.050327 Kappa=1.010395;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ethylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylpyridinium_cation !Degree of planarity (1 is planar): 0.000000. C@6n1c1h1h 3.8694 0.0000 -0.0723 0.0079 0.0000 0.0734 0.0000 0.0000 -0.1143 -0.0109 0.0000 -0.1109 -0.2007 0.0000 0.0000 0.1648 -0.0251 0.0181 0.0000 0.0000 -0.0483 0.0573 0.0000 0.0000 0.0413 0.0127 Symmetrie: mz KS: X:N(3) Y:C(1) AX1:N0.028074 AX2:C0.028061 Kappa=1.014234;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyridinum_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyridinum_cation !Degree of planarity (1 is planar): 0.000000. C@6n1h1h1h 3.7193 0.0000 0.0000 0.0000 -0.0359 -0.1086 0.0000 0.0000 0.0000 0.0000 0.2181 0.0000 0.0000 0.0000 0.0000 0.1649 0.0000 0.0644 0.0000 0.0000 0.0000 0.0000 -0.0520 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:N(2) X:H(8) AX1:N0.031158 AX2:H0.028404 Kappa=1.013819;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-benzylpyrido-2H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-benzylpyrido-2H-one !Degree of planarity (1 is planar): 0.000027. C@6n@6c1h1h 3.8517 0.0000 -0.0482 0.0040 0.0000 0.0547 0.0000 0.0000 -0.0660 -0.0096 0.0000 -0.1147 -0.1878 0.0000 0.0000 0.1777 -0.0226 0.0181 0.0000 0.0000 -0.0374 0.0548 0.0000 0.0000 0.0347 0.0205 Symmetrie: mz KS: X:N(7) Y:C(9) AX1:N0.028732 AX2:C0.028621 Kappa=1.014564;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloride_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloride !Degree of planarity (1 is planar): 1.000000. Cl 8.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: chemcon?? KS: Z:DUM0 Y:DUM0 Kappa=1.010613;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perchloric_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perchloric_acid_anion !Degree of planarity (1 is planar): 0.000000. Cl1.5o1.5o1.5o1.5o 6.1570 0.0000 0.0000 0.0000 0.0011 -0.0025 0.0000 0.0000 0.0000 0.0000 0.2603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0551 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(2) Y:O(5) AX1:O0.183000 AX2:O0.182980 Kappa=1.011306;=0.948270;=0.948270;=0.948270;=0.948270;=0.948270; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aluminiumtetrachloride_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aluminiumtetrachloride_anion !Degree of planarity (1 is planar): 1.000000. Cl1al[1cl1cl1cl] 7.0878 0.0000 0.0000 0.0000 -0.0241 -0.0285 0.0000 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Al(1) Y:Cl(4) AX1:Al-0.107020 Kappa=1.000174;=1.085018;=1.085018;=1.085018;=1.085018;=1.085018; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorborane !Degree of planarity (1 is planar): 1.000000. Cl1b 7.0914 0.0000 0.0000 0.0000 -0.0063 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(1) Y:H(4) AX1:B-0.019503 Kappa=1.003139;=0.970174;=0.970174;=0.970174;=0.970174;=0.970174; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloromethane !Degree of planarity (1 is planar): 1.000000. Cl1c 7.1484 0.0000 0.0000 0.0000 -0.0405 -0.1605 0.0000 0.0000 0.0000 0.0000 0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C-0.062470 Kappa=1.002388;=0.975316;=0.975316;=0.975316;=0.975316;=0.975316; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diborochloramin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diborochloramin !Degree of planarity (1 is planar): 1.000000. Cl1n 7.0725 0.0000 0.0000 0.0000 -0.0512 -0.2247 0.0000 0.0000 0.0000 0.0000 0.1038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:B(2) AX1:N-0.019377 Kappa=1.006179;=0.963439;=0.963439;=0.963439;=0.963439;=0.963439; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methylene)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methylene)phosphane !Degree of planarity (1 is planar): 1.000000. Cl1p[1.5c] 7.1356 0.0000 0.0000 0.0000 0.0326 -0.0903 0.0000 0.0000 0.0000 0.0000 0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:C(3) AX1:P-0.093351 Kappa=1.004330;=0.884807;=0.884807;=0.884807;=0.884807;=0.884807; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methyl)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methyl)phosphane !Degree of planarity (1 is planar): 1.000000. Cl1p[1c] 7.2021 0.0000 0.0000 0.0000 0.0382 -0.0836 0.0000 0.0000 0.0000 0.0000 0.0897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:C(3) AX1:P-0.087154 Kappa=1.002046;=0.848298;=0.848298;=0.848298;=0.848298;=0.848298; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hexachlorophosphate(V)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hexachlorophosphate(V)_anion !Degree of planarity (1 is planar): 1.000000. Cl1p[1cl1cl1cl1cl1cl] 7.2221 0.0000 0.0000 0.0000 0.0105 -0.1230 0.0000 0.0000 0.0000 0.0000 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:Cl(7) AX1:P-0.194147 Kappa=1.002457;=0.911469;=0.911469;=0.911469;=0.911469;=0.911469; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurhexachloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurhexachloride !Degree of planarity (1 is planar): 1.000000. Cl1s[1cl1cl1cl1cl1cl] 7.0451 0.0000 0.0000 0.0000 0.0064 -0.1930 0.0000 0.0000 0.0000 0.0000 0.0665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:Cl(7) AX1:S-0.178635 Kappa=1.008217;=0.958144;=0.958144;=0.958144;=0.958144;=0.958144; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_dichloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_dichloride !Degree of planarity (1 is planar): 1.000000. Cl1s[2o2o1cl] 7.0380 0.0000 0.0000 0.0000 0.0009 -0.1591 0.0000 0.0000 0.0000 0.0000 0.0568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:Cl(4) AX1:S-0.067590 Kappa=1.010030;=0.973222;=0.973222;=0.973222;=0.973222;=0.973222; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. Cl1s[2o2o1o] 7.1262 0.0000 0.0000 0.0000 -0.0004 -0.1506 0.0000 0.0000 0.0000 0.0000 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(5) AX1:S-0.075872 Kappa=1.004639;=0.976061;=0.976061;=0.976061;=0.976061;=0.976061; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylchloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylchloride !Degree of planarity (1 is planar): 1.000000. Cl1s[2o2o@6c] 7.1736 0.0000 0.0000 0.0000 0.0121 -0.1365 0.0000 0.0000 0.0042 0.0000 0.0584 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0002 0.0000 Symmetrie: mm2 KS: Z:S(7) Y:C(4) AX1:S-0.116010 Kappa=1.003900;=0.950439;=0.950439;=0.950439;=0.950439;=0.950439; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloro(methyl)silane !Degree of planarity (1 is planar): 1.000000. Cl1si[1cl1cl1c] 7.3266 0.0000 0.0000 0.0000 0.2197 0.0374 0.0000 0.0000 0.0000 0.0000 0.1757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:C(3) AX1:Si-0.040284 Kappa=0.997593;=0.631572;=0.631572;=0.631572;=0.631572;=0.631572; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylguanidinsilantrichlorid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylguanidinsilantrichlorid !Degree of planarity (1 is planar): 1.000000. Cl1si[1cl1cl1n1n] 7.0989 0.0000 0.0000 0.0000 -0.0205 -0.0695 0.0000 0.0000 0.0000 0.0000 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(6) Y:N(5) AX1:Si-0.078809 Kappa=1.002036;=0.999664;=0.999664;=0.999664;=0.999664;=0.999664; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dichlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dichlorosilane !Degree of planarity (1 is planar): 1.000000. Cl1si[1cl1h1h] 7.0332 0.0000 0.0000 0.0000 -0.0195 -0.0587 0.0000 0.0000 0.0000 0.0000 0.0389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:Cl(5) AX1:Si-0.041721 Kappa=1.003677;=1.081322;=1.081322;=1.081322;=1.081322;=1.081322; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorosilane !Degree of planarity (1 is planar): 1.000000. Cl1si[1h1h1h] 7.0817 0.0000 0.0000 0.0000 -0.0186 -0.0629 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(1) Y:H(3) AX1:Si-0.056786 Kappa=1.002828;=1.052656;=1.052656;=1.052656;=1.052656;=1.052656; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorocyclopropane !Degree of planarity (1 is planar): 1.000000. Cl@3c 7.1379 0.0000 0.0000 0.0000 -0.0346 -0.1518 0.0000 0.0000 0.0000 0.0000 0.1010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(5) AX1:C-0.040909 Kappa=1.003291;=0.971095;=0.971095;=0.971095;=0.971095;=0.971095; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-chlorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-chlorofuran !Degree of planarity (1 is planar): 1.000000. Cl@5c 7.0801 0.0000 0.0000 0.0000 -0.0414 -0.1474 0.0000 0.0000 0.0000 0.0000 0.1040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C0.011167 Kappa=1.005198;=0.992000;=0.992000;=0.992000;=0.992000;=0.992000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-chloroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-chloroborazine !Degree of planarity (1 is planar): 1.000000. Cl@6b 7.1957 0.0000 0.0000 0.0000 -0.0010 -0.0685 0.0000 0.0000 0.0000 0.0000 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(5) Y:N(6) AX1:B-0.064025 Kappa=1.000649;=0.922588;=0.922588;=0.922588;=0.922588;=0.922588; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorobenzene !Degree of planarity (1 is planar): 1.000000. Cl@6c 7.1278 0.0000 0.0000 0.0000 -0.0316 -0.1420 0.0000 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C-0.014350 Kappa=1.003934;=0.980840;=0.980840;=0.980840;=0.980840;=0.980840; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoride_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoride !Degree of planarity (1 is planar): 1.000000. F 8.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: chemcon?? KS: Z: Y: Kappa=1.000000;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorborane !Degree of planarity (1 is planar): 1.000000. F1b 7.0683 0.0000 0.0000 0.0000 -0.0294 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(1) Y:H(4) AX1:B0.007466 Kappa=1.004405;=1.856626;=1.856626;=1.856626;=1.856626;=1.856626; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoromethane !Degree of planarity (1 is planar): 1.000000. F1c 7.1497 0.0000 0.0000 0.0000 -0.0585 -0.1043 0.0000 0.0000 0.0000 0.0000 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C-0.052350 Kappa=0.999210;=1.194089;=1.194089;=1.194089;=1.194089;=1.194089; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethenamine !Degree of planarity (1 is planar): 1.000000. F1f 9.3577 0.0000 0.0000 0.0000 0.4337 -0.0561 0.0000 0.0000 0.0000 0.0000 -0.3122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(10) AX1:F-0.140156 Kappa=0.624162;=0.817578;=0.817578;=0.817578;=0.817578;=0.817578; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diborofluoramin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diborofluoramin !Degree of planarity (1 is planar): 1.000000. F1n 7.1249 0.0000 0.0000 0.0000 -0.0574 -0.1623 0.0000 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:B(2) AX1:N-0.068201 Kappa=1.001223;=1.206762;=1.206762;=1.206762;=1.206762;=1.206762; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hexafluorophosphate(V)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hexafluorophosphate(V)_anion !Degree of planarity (1 is planar): 1.000000. F1p[1f1f1f1f1f] 7.1497 0.0000 0.0000 0.0000 -0.0360 -0.0582 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:F(7) AX1:P-0.036191 Kappa=0.999418;=1.186640;=1.186640;=1.186640;=1.186640;=1.186640; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurhexafluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurhexafluoride !Degree of planarity (1 is planar): 1.000000. F1s[1f1f1f1f1f] 7.1240 0.0000 0.0000 0.0000 -0.0325 -0.0926 0.0000 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:F(7) AX1:S0.003680 Kappa=1.000668;=1.573610;=1.573610;=1.573610;=1.573610;=1.573610; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_difluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_difluoride !Degree of planarity (1 is planar): 1.000000. F1s[2o2o1f] 7.0973 0.0000 0.0000 0.0000 -0.0348 -0.0785 0.0000 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:F(4) AX1:S0.026764 Kappa=1.002496;=1.621935;=1.621935;=1.621935;=1.621935;=1.621935; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. F1s[2o2o1o] 7.1337 0.0000 0.0000 0.0000 -0.0333 -0.0736 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(5) AX1:S0.009016 Kappa=1.000598;=1.518659;=1.518659;=1.518659;=1.518659;=1.518659; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylfluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylfluoride !Degree of planarity (1 is planar): 1.000000. F1s[2o2o@6c] 7.1566 0.0000 0.0000 0.0000 -0.0289 -0.0732 0.0000 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(10) AX1:S-0.014326 Kappa=1.000106;=1.630694;=1.630694;=1.630694;=1.630694;=1.630694; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethenamine !Degree of planarity (1 is planar): 0.075550. F1si1f1f 1.9377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:Si(2) Y:C(4) Kappa=0.624162;=0.817578;=0.817578;=0.817578;=0.817578;=0.817578; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoro(methyl)silane !Degree of planarity (1 is planar): 1.000000. F1si[1f1f1c] 7.2975 0.0000 0.0000 0.0000 0.1062 0.0385 0.0000 0.0000 0.0000 0.0000 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:C(3) AX1:Si0.032038 Kappa=0.990998;=0.452778;=0.452778;=0.452778;=0.452778;=0.452778; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difluorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difluorosilane !Degree of planarity (1 is planar): 1.000000. F1si[1f1h1h] 7.0491 0.0000 0.0000 0.0000 -0.0246 -0.0217 0.0000 0.0000 0.0000 0.0000 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:F(5) AX1:Si0.024514 Kappa=1.003184;=2.099217;=2.099217;=2.099217;=2.099217;=2.099217; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsilan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsilan !Degree of planarity (1 is planar): 1.000000. F1si[1h1h1h] 7.0855 0.0000 0.0000 0.0000 -0.0257 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(4) AX1:Si0.008870 Kappa=1.000929;=2.170283;=2.170283;=2.170283;=2.170283;=2.170283; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorocyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorocyclopropane !Degree of planarity (1 is planar): 1.000000. F@3c 7.1436 0.0000 0.0000 0.0000 -0.0545 -0.0981 0.0000 0.0000 0.0000 0.0000 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(5) AX1:C-0.040474 Kappa=1.000468;=1.218894;=1.218894;=1.218894;=1.218894;=1.218894; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-fluorofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-fluorofuran !Degree of planarity (1 is planar): 1.000000. F@5c 7.1117 0.0000 0.0000 0.0000 -0.0570 -0.0907 0.0000 0.0000 0.0000 0.0000 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C0.001321 Kappa=1.002703;=1.259556;=1.259556;=1.259556;=1.259556;=1.259556; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-fluoroborazine !Degree of planarity (1 is planar): 1.000000. F@6b 7.1053 0.0000 0.0000 0.0000 -0.0315 -0.0334 0.0000 0.0000 0.0000 0.0000 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(5) Y:N(6) AX1:B-0.016538 Kappa=1.002838;=1.672073;=1.672073;=1.672073;=1.672073;=1.672073; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorobenzene !Degree of planarity (1 is planar): 1.000000. F@6c 7.1283 0.0000 0.0000 0.0000 -0.0492 -0.0902 0.0000 0.0000 0.0000 0.0000 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(1) AX1:C-0.013760 Kappa=1.002244;=1.362400;=1.362400;=1.362400;=1.362400;=1.362400; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorborane !Degree of planarity (1 is planar): 1.000000. H1b[1cl1h] 1.0332 0.0000 0.0000 0.0000 0.1287 0.0486 0.0000 0.0000 0.0000 0.0000 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(1) Y:H(4) AX1:B-0.029774 Kappa=1.118733;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorborane !Degree of planarity (1 is planar): 1.000000. H1b[1f1h] 1.0884 0.0000 0.0000 0.0000 0.1329 0.0505 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(1) Y:H(4) AX1:B-0.037312 Kappa=1.100103;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diboromethylamin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diboromethylamin !Degree of planarity (1 is planar): 1.000000. H1b[1n1h] 1.1295 0.0000 0.0000 0.0000 0.1343 0.0488 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(2) Y:N(1) AX1:B-0.032502 Kappa=1.087317;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trispyrazolylborate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trispyrazolylborate_anion !Degree of planarity (1 is planar): 1.000000. H1b[@5n@5n@5n] 1.2141 0.0000 0.0000 0.0000 0.1322 0.0510 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(2) Y:N(1) AX1:B-0.045864 Kappa=1.061491;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylborane !Degree of planarity (1 is planar): 1.000000. H1b[@6c1h] 1.1352 0.0000 0.0000 0.0000 0.1335 0.0482 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(1) Y:C(2) AX1:B-0.038076 Kappa=1.084447;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylacetonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylacetonate_anion !Degree of planarity (1 is planar): 1.000000. H1c[1.5c1.5c] 1.1354 0.0000 0.0000 0.0000 0.1498 0.0494 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(3) AX1:C0.033194 Kappa=1.085127;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propyne/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propyne !Degree of planarity (1 is planar): 1.000000. H1c[1.5c1h1h] 1.0368 0.0000 0.0000 0.0000 0.1570 0.0679 0.0000 0.0000 0.0000 0.0000 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.024625 Kappa=1.118899;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. H1c[1.5c1n] 1.0646 0.0000 0.0000 0.0000 0.1911 0.0913 0.0000 0.0000 0.0000 0.0000 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(5) Y:N(6) AX1:C0.042377 Kappa=1.103620;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 1.000000. H1c[1.5c1o] 0.9483 0.0000 0.0000 0.0000 0.1498 0.0671 0.0000 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:O(7) AX1:C0.030532 Kappa=1.163194;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 1.000000. H1c[1.5c@5c] 0.9894 0.0000 0.0000 0.0000 0.1512 0.0620 0.0000 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:C(2) AX1:C0.031811 Kappa=1.146028;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-2-phosphinoacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-2-phosphinoacrylaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[1.5n1.5c] 0.9771 0.0000 0.0000 0.0000 0.1531 0.0636 0.0000 0.0000 0.0000 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(5) Y:N(6) AX1:C0.031709 Kappa=1.148054;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-N-methylformamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-N-methylformamidine_cation !Degree of planarity (1 is planar): 1.000000. H1c[1.5n1.5n] 0.8929 0.0000 0.0000 0.0000 0.1625 0.0745 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.033061 Kappa=1.176949;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethaniminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethaniminium_cation !Degree of planarity (1 is planar): 1.000000. H1c[1.5n1c] 0.8938 0.0000 0.0000 0.0000 0.1651 0.0825 0.0000 0.0000 0.0000 0.0000 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:N(1) AX1:C0.029425 Kappa=1.180068;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:28 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. H1c[1.5n@6c] 1.0800 0.0000 0.0000 0.0000 0.1368 0.0605 0.0000 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(8) Y:N(9) AX1:C0.016169 Kappa=1.106559;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:28 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-hydroxy-2-methylbut-2-enal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-hydroxy-2-methylbut-2-enal !Degree of planarity (1 is planar): 1.000000. H1c[1.5o1.5c] 1.0127 0.0000 0.0000 0.0000 0.1506 0.0838 0.0000 0.0000 0.0000 0.0000 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:O(4) AX1:C0.013699 Kappa=1.139187;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformamid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylformamid !Degree of planarity (1 is planar): 1.000000. H1c[1.5o1.5n] 1.0098 0.0000 0.0000 0.0000 0.1421 0.0668 0.0000 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(10) Y:O(11) AX1:C0.012078 Kappa=1.133697;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formic acid anion !Degree of planarity (1 is planar): 1.000000. H1c[1.5o1.5o] 1.3133 0.0000 0.0000 0.0000 0.1212 0.0683 0.0000 0.0000 0.0000 0.0000 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(2) AX1:C-0.019961 Kappa=0.998456;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[1.5o@5c] 1.0174 0.0000 0.0000 0.0000 0.1408 0.0695 0.0000 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(10) Y:O(11) AX1:C0.006065 Kappa=1.133656;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methylene)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methylene)phosphane !Degree of planarity (1 is planar): 1.000000. H1c[1.5p1h] 0.9439 0.0000 0.0000 0.0000 0.1287 0.0315 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(5) AX1:C0.030690 Kappa=1.120358;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethioamide !Degree of planarity (1 is planar): 1.000000. H1c[1.5s1.5n] 0.9292 0.0000 0.0000 0.0000 0.1367 0.0646 0.0000 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.026261 Kappa=1.162834;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dithioformic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dithioformic acid anion !Degree of planarity (1 is planar): 1.000000. H1c[1.5s1.5s] 0.8347 0.0000 0.0000 0.0000 0.1251 0.0479 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:S(3) AX1:C0.023066 Kappa=1.231341;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylpropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylpropane !Degree of planarity (1 is planar): 1.000000. H1c[1c1c1c] 1.0722 0.0000 0.0000 0.0000 0.1501 0.0739 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(7) AX1:C0.020040 Kappa=1.112970;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propane !Degree of planarity (1 is planar): 1.000000. H1c[1c1c1h] 1.0404 0.0000 0.0000 0.0000 0.1444 0.0627 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.022260 Kappa=1.127115;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethane !Degree of planarity (1 is planar): 1.000000. H1c[1c1h1h] 1.0614 0.0000 0.0000 0.0000 0.1512 0.0630 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.024630 Kappa=1.114404;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloroethane !Degree of planarity (1 is planar): 1.000000. H1c[1cl1c1h] 0.9302 0.0000 0.0000 0.0000 0.1341 0.0617 0.0000 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.029093 Kappa=1.168110;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dichloroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dichloroethane !Degree of planarity (1 is planar): 1.000000. H1c[1cl1cl1c] 0.8356 0.0000 0.0000 0.0000 0.1243 0.0594 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(1) AX1:C0.031987 Kappa=1.216087;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloromethane !Degree of planarity (1 is planar): 1.000000. H1c[1cl1cl1cl] 0.7503 0.0000 0.0000 0.0000 0.1176 0.0589 0.0000 0.0000 0.0000 0.0000 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:Cl(4) AX1:C0.034579 Kappa=1.263090;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dichloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dichloromethane !Degree of planarity (1 is planar): 1.000000. H1c[1cl1cl1h] 0.8196 0.0000 0.0000 0.0000 0.1227 0.0591 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.033207 Kappa=1.221121;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloromethane !Degree of planarity (1 is planar): 1.000000. H1c[1cl1h1h] 0.9278 0.0000 0.0000 0.0000 0.1350 0.0605 0.0000 0.0000 0.0000 0.0000 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.030751 Kappa=1.163527;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(chloro(furan-3-yl)methyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(chloro(furan-3-yl)methyl)furan !Degree of planarity (1 is planar): 1.000000. H1c[1cl@5c@5c] 0.9071 0.0000 0.0000 0.0000 0.1374 0.0683 0.0000 0.0000 0.0000 0.0000 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:Cl(1) AX1:C0.026737 Kappa=1.182620;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(chloromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(chloromethyl)benzene !Degree of planarity (1 is planar): 1.000000. H1c[1cl@6c1h] 0.9319 0.0000 0.0000 0.0000 0.1392 0.0649 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(10) AX1:C0.030149 Kappa=1.168180;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoroethane !Degree of planarity (1 is planar): 1.000000. H1c[1f1c1h] 0.9631 0.0000 0.0000 0.0000 0.1330 0.0578 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.024207 Kappa=1.157792;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-difluoroethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-difluoroethane !Degree of planarity (1 is planar): 1.000000. H1c[1f1f1c] 0.8958 0.0000 0.0000 0.0000 0.1247 0.0599 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:F(3) AX1:C0.024161 Kappa=1.188409;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoromethane !Degree of planarity (1 is planar): 1.000000. H1c[1f1f1f] 0.8078 0.0000 0.0000 0.0000 0.1135 0.0572 0.0000 0.0000 0.0000 0.0000 0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:F(4) AX1:C0.026411 Kappa=1.228361;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difluoromethane !Degree of planarity (1 is planar): 1.000000. H1c[1f1f1h] 0.8807 0.0000 0.0000 0.0000 0.1196 0.0565 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.025413 Kappa=1.192906;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoromethane !Degree of planarity (1 is planar): 1.000000. H1c[1f1h1h] 0.9901 0.0000 0.0000 0.0000 0.1402 0.0615 0.0000 0.0000 0.0000 0.0000 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.025945 Kappa=1.139734;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-flurophenylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: flurophenylmethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1f1n@6c] 0.9531 0.0000 0.0000 0.0000 0.1423 0.0748 0.0000 0.0000 0.0000 0.0000 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:F(3) AX1:C0.023452 Kappa=1.166893;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(fluoro(furan-3-yl)methyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(fluoro(furan-3-yl)methyl)furan !Degree of planarity (1 is planar): 1.000000. H1c[1f@5c@5c] 0.9260 0.0000 0.0000 0.0000 0.1340 0.0625 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:F(1) AX1:C0.021746 Kappa=1.177843;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(fluoromethyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(fluoromethyl)benzene !Degree of planarity (1 is planar): 1.000000. H1c[1f@6c1h] 0.9584 0.0000 0.0000 0.0000 0.1379 0.0611 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(10) AX1:C0.025149 Kappa=1.161645;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminopropane !Degree of planarity (1 is planar): 1.000000. H1c[1n1c1c] 1.0338 0.0000 0.0000 0.0000 0.1346 0.0628 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:N(11) AX1:C0.014970 Kappa=1.133107;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylamine !Degree of planarity (1 is planar): 1.000000. H1c[1n1c1h] 1.0738 0.0000 0.0000 0.0000 0.1508 0.0758 0.0000 0.0000 0.0000 0.0000 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(10) AX1:C0.016680 Kappa=1.113134;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n1c] 0.1455 0.0000 0.0000 0.0000 1.3975 1.3188 0.0000 0.0000 0.0000 0.0000 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:N(6) AX1:C0.021450 Kappa=0.000000;=0.000000;=0.000000;=0.000000;=0.000000;=0.000000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylamine !Degree of planarity (1 is planar): 1.000000. H1c[1n1h1h] 1.0683 0.0000 0.0000 0.0000 0.1518 0.0722 0.0000 0.0000 0.0000 0.0000 0.0313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(6) AX1:C0.018465 Kappa=1.112822;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diaminoethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1-diaminoethane !Degree of planarity (1 is planar): 1.000000. H1c[1n1n1c] 1.0702 0.0000 0.0000 0.0000 0.1429 0.0765 0.0000 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:N(5) AX1:C0.015703 Kappa=1.110292;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triaminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triaminomethane !Degree of planarity (1 is planar): 1.000000. H1c[1n1n1h] 1.0327 0.0000 0.0000 0.0000 0.1439 0.0752 0.0000 0.0000 0.0000 0.0000 0.0384 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.024390 Kappa=1.130367;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biguanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: biguanide !Degree of planarity (1 is planar): 1.000000. H1c[1n1n1n] 1.0075 0.0000 0.0000 0.0000 0.1295 0.0675 0.0000 0.0000 0.0000 0.0000 0.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(1) AX1:C0.015028 Kappa=1.141117;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@3c1c] 1.0022 0.0000 0.0000 0.0000 0.1392 0.0669 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.020435 Kappa=1.146114;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylmethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@3c1h] 1.0535 0.0000 0.0000 0.0000 0.1486 0.0736 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(9) AX1:C0.015464 Kappa=1.124413;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furan-3-ylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furan-3-ylethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@5c1c] 1.0264 0.0000 0.0000 0.0000 0.1398 0.0678 0.0000 0.0000 0.0000 0.0000 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(4) AX1:C0.015367 Kappa=1.137139;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-ylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-ylmethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@5c1h] 1.0357 0.0000 0.0000 0.0000 0.1492 0.0742 0.0000 0.0000 0.0000 0.0000 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(11) AX1:C0.016751 Kappa=1.130550;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@5c@5c] 1.0062 0.0000 0.0000 0.0000 0.1373 0.0635 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C0.017057 Kappa=1.144829;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@6c1c] 1.0256 0.0000 0.0000 0.0000 0.1372 0.0672 0.0000 0.0000 0.0000 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(1) AX1:C0.016907 Kappa=1.138583;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@6c1h] 1.0639 0.0000 0.0000 0.0000 0.1571 0.0801 0.0000 0.0000 0.0000 0.0000 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(7) Y:H(15) AX1:C0.018264 Kappa=1.122384;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1n@6c@6c] 1.0243 0.0000 0.0000 0.0000 0.1404 0.0691 0.0000 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C0.018241 Kappa=1.139694;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-propanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-propanol !Degree of planarity (1 is planar): 1.000000. H1c[1o1c1c] 1.0564 0.0000 0.0000 0.0000 0.1399 0.0689 0.0000 0.0000 0.0000 0.0000 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(11) AX1:C0.017772 Kappa=1.113812;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o1c1h] 1.0105 0.0000 0.0000 0.0000 0.1342 0.0587 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(9) AX1:C0.019747 Kappa=1.138636;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanol !Degree of planarity (1 is planar): 1.000000. H1c[1o1h1h] 1.0374 0.0000 0.0000 0.0000 0.1455 0.0684 0.0000 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(6) AX1:C0.021359 Kappa=1.123015;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-aminohydroxythiomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminohydroxythiomethane !Degree of planarity (1 is planar): 1.000000. H1c[1o1n1c] 1.0496 0.0000 0.0000 0.0000 0.1455 0.0784 0.0000 0.0000 0.0000 0.0000 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:N(9) AX1:C0.020278 Kappa=1.114602;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminohydroxymethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminohydroxymethane !Degree of planarity (1 is planar): 1.000000. H1c[1o1n1h] 0.9814 0.0000 0.0000 0.0000 0.1311 0.0628 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.021960 Kappa=1.148541;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminophenylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminophenylmethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o1n@6c] 0.9603 0.0000 0.0000 0.0000 0.1306 0.0633 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.020787 Kappa=1.164714;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dihydroxyethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1,1-dihydroxyethane !Degree of planarity (1 is planar): 1.000000. H1c[1o1o1c] 0.9675 0.0000 0.0000 0.0000 0.1196 0.0520 0.0000 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(2) AX1:C0.015699 Kappa=1.157766;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanediol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methandiol !Degree of planarity (1 is planar): 1.000000. H1c[1o1o1h] 0.9911 0.0000 0.0000 0.0000 0.1411 0.0775 0.0000 0.0000 0.0000 0.0000 0.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.028676 Kappa=1.145995;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@3c1c] 0.9678 0.0000 0.0000 0.0000 0.1362 0.0662 0.0000 0.0000 0.0000 0.0000 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(3) AX1:C0.022866 Kappa=1.160181;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylmethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@3c1h] 1.0110 0.0000 0.0000 0.0000 0.1370 0.0613 0.0000 0.0000 0.0000 0.0000 0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(8) AX1:C0.018640 Kappa=1.139203;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-(furan-2-yl)ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-(furan-2-yl)ethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@5c1c] 0.9410 0.0000 0.0000 0.0000 0.1356 0.0664 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.021702 Kappa=1.168948;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-ylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-ylmethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@5c1h] 0.9905 0.0000 0.0000 0.0000 0.1358 0.0590 0.0000 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(10) AX1:C0.020629 Kappa=1.146732;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@5c@5c] 0.9747 0.0000 0.0000 0.0000 0.1356 0.0629 0.0000 0.0000 0.0000 0.0000 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.019466 Kappa=1.158087;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-pyrrol-1-ylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-pyrrol-1-ylethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@5n1c] 0.9705 0.0000 0.0000 0.0000 0.1376 0.0680 0.0000 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(10) Y:N(7) AX1:C0.021656 Kappa=1.161188;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-phenylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-phenylethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@6c1c] 1.0247 0.0000 0.0000 0.0000 0.1450 0.0740 0.0000 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(4) AX1:C0.019064 Kappa=1.141072;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylalcohol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylalcohol !Degree of planarity (1 is planar): 1.000000. H1c[1o@6c1h] 1.0072 0.0000 0.0000 0.0000 0.1478 0.0754 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(7) Y:O(8) AX1:C0.020587 Kappa=1.143290;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanol !Degree of planarity (1 is planar): 1.000000. H1c[1o@6c@6c] 0.9876 0.0000 0.0000 0.0000 0.1384 0.0679 0.0000 0.0000 0.0000 0.0000 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.018961 Kappa=1.153357;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-1-1-hydroxyethylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-1-1-hydroxyethylpyridine-2-one !Degree of planarity (1 is planar): 1.000000. H1c[1o@6n1c] 0.9372 0.0000 0.0000 0.0000 0.1475 0.0787 0.0000 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(3) AX1:C0.028226 Kappa=1.164454;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isopropylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isopropylphosphine !Degree of planarity (1 is planar): 1.000000. H1c[1p1c1c] 1.0088 0.0000 0.0000 0.0000 0.1454 0.0703 0.0000 0.0000 0.0000 0.0000 0.0223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(4) AX1:C0.024492 Kappa=1.139864;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylphosphine !Degree of planarity (1 is planar): 1.000000. H1c[1p1c1h] 1.0072 0.0000 0.0000 0.0000 0.1473 0.0691 0.0000 0.0000 0.0000 0.0000 0.0228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(7) AX1:C0.026167 Kappa=1.136281;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphine !Degree of planarity (1 is planar): 1.000000. H1c[1p1h1h] 1.0055 0.0000 0.0000 0.0000 0.1501 0.0670 0.0000 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(7) AX1:C0.025997 Kappa=1.131375;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylphosphinemethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylphosphinemethane !Degree of planarity (1 is planar): 1.000000. H1c[1p1p1h] 1.1405 0.0000 0.0000 0.0000 0.1940 0.1119 0.0000 0.0000 0.0000 0.0000 0.0722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(14) Y:H(39) AX1:C0.023982 Kappa=1.097329;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/isopropanthiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: isopropanthiol !Degree of planarity (1 is planar): 1.000000. H1c[1s1c1c] 0.9680 0.0000 0.0000 0.0000 0.1374 0.0641 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.025148 Kappa=1.157250;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethiol !Degree of planarity (1 is planar): 1.000000. H1c[1s1c1h] 0.9797 0.0000 0.0000 0.0000 0.1451 0.0700 0.0000 0.0000 0.0000 0.0000 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:S(6) AX1:C0.026672 Kappa=1.148822;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiol !Degree of planarity (1 is planar): 1.000000. H1c[1s1h1h] 0.9728 0.0000 0.0000 0.0000 0.1441 0.0658 0.0000 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(5) AX1:C0.028659 Kappa=1.145833;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminothioethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminothioethane !Degree of planarity (1 is planar): 1.000000. H1c[1s1n1c] 0.9396 0.0000 0.0000 0.0000 0.1344 0.0657 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:N(9) AX1:C0.027288 Kappa=1.168663;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylthiomethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylthiomethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1s1n1h] 0.9392 0.0000 0.0000 0.0000 0.1306 0.0611 0.0000 0.0000 0.0000 0.0000 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(8) AX1:C0.025963 Kappa=1.165000;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylthiol-ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylthiol-ethanol !Degree of planarity (1 is planar): 1.000000. H1c[1s1o1c] 0.9295 0.0000 0.0000 0.0000 0.1271 0.0607 0.0000 0.0000 0.0000 0.0000 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:S(2) AX1:C0.020269 Kappa=1.173222;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylthiomethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylthiomethanol !Degree of planarity (1 is planar): 1.000000. H1c[1s1o1h] 0.9347 0.0000 0.0000 0.0000 0.1345 0.0683 0.0000 0.0000 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(7) AX1:C0.022153 Kappa=1.167854;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-ethanedithiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-ethanedithiol !Degree of planarity (1 is planar): 1.000000. H1c[1s1s1c] 0.8963 0.0000 0.0000 0.0000 0.1292 0.0588 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:S(2) AX1:C0.028731 Kappa=1.185798;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthiomethyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthiomethyl-furan !Degree of planarity (1 is planar): 1.000000. H1c[1s@5c1h] 0.9608 0.0000 0.0000 0.0000 0.1391 0.0643 0.0000 0.0000 0.0000 0.0000 0.0169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(13) AX1:C0.024217 Kappa=1.155249;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(1-phenylethyl)disulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (1-phenylethyl)disulfane !Degree of planarity (1 is planar): 1.000000. H1c[1s@6c1c] 1.0832 0.0000 0.0000 0.0000 0.1876 0.1238 0.0000 0.0000 0.0000 0.0000 0.0800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:C(5) AX1:C0.026252 Kappa=1.115385;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylmethanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylmethanethiol !Degree of planarity (1 is planar): 1.000000. H1c[1s@6c1h] 0.9659 0.0000 0.0000 0.0000 0.1434 0.0662 0.0000 0.0000 0.0000 0.0000 0.0209 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(11) AX1:C0.027953 Kappa=1.154699;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldimethylhydroxysilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldimethylhydroxysilane !Degree of planarity (1 is planar): 1.000000. H1c[1si1c1h] 1.0458 0.0000 0.0000 0.0000 0.1502 0.0680 0.0000 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(5) Y:H(15) AX1:C0.021142 Kappa=1.117466;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilane !Degree of planarity (1 is planar): 1.000000. H1c[1si1h1h] 1.0397 0.0000 0.0000 0.0000 0.1563 0.0668 0.0000 0.0000 0.0000 0.0000 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:Si(2) AX1:C0.024850 Kappa=1.114183;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trichlorosilyl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trichlorosilyl)ethanamine !Degree of planarity (1 is planar): 1.000000. H1c[1si1n1c] 0.9727 0.0000 0.0000 0.0000 0.1447 0.0734 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:N(6) AX1:C0.021316 Kappa=1.151326;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-3-phenylsilabutan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-3-phenylsilabutan-2-ol !Degree of planarity (1 is planar): 1.000000. H1c[1si@6c1c] 1.0293 0.0000 0.0000 0.0000 0.1499 0.0728 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(7) AX1:C0.020546 Kappa=1.129680;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-2H-chromen-5-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-2H-chromen-5-ol !Degree of planarity (1 is planar): 1.000000. H1c[2c1.5c] 0.9984 0.0000 0.0000 0.0000 0.1507 0.0621 0.0000 0.0000 0.0000 0.0000 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(1) AX1:C0.030308 Kappa=1.141063;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[2c1.5n] 0.9637 0.0000 0.0000 0.0000 0.1584 0.0708 0.0000 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(7) Y:N(6) AX1:C0.035926 Kappa=1.151140;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/propene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: propene !Degree of planarity (1 is planar): 1.000000. H1c[2c1c] 1.0166 0.0000 0.0000 0.0000 0.1483 0.0615 0.0000 0.0000 0.0000 0.0000 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.029542 Kappa=1.134306;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloroethene !Degree of planarity (1 is planar): 1.000000. H1c[2c1cl] 0.9199 0.0000 0.0000 0.0000 0.1449 0.0690 0.0000 0.0000 0.0000 0.0000 0.0282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:Cl(3) AX1:C0.036245 Kappa=1.171757;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluoroethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluoroethene !Degree of planarity (1 is planar): 1.000000. H1c[2c1f] 0.9552 0.0000 0.0000 0.0000 0.1507 0.0652 0.0000 0.0000 0.0000 0.0000 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:F(3) AX1:C0.034777 Kappa=1.155204;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethene !Degree of planarity (1 is planar): 1.000000. H1c[2c1h] 1.0327 0.0000 0.0000 0.0000 0.1534 0.0613 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(4) AX1:C0.033213 Kappa=1.123080;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoethene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoethene !Degree of planarity (1 is planar): 1.000000. H1c[2c1n] 1.0718 0.0000 0.0000 0.0000 0.1637 0.0852 0.0000 0.0000 0.0000 0.0000 0.0405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:N(3) AX1:C0.031920 Kappa=1.106497;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethenol !Degree of planarity (1 is planar): 1.000000. H1c[2c1o] 0.9986 0.0000 0.0000 0.0000 0.1435 0.0555 0.0000 0.0000 0.0000 0.0000 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(5) AX1:C0.031369 Kappa=1.136444;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiophene-1.1-dioxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiophene-1.1-dioxide !Degree of planarity (1 is planar): 1.000000. H1c[2c1s] 0.9741 0.0000 0.0000 0.0000 0.1665 0.0775 0.0000 0.0000 0.0000 0.0000 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:C(4) AX1:C0.038552 Kappa=1.141015;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/vinylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: vinylcyclopropane !Degree of planarity (1 is planar): 1.000000. H1c[2c@3c] 1.0218 0.0000 0.0000 0.0000 0.1503 0.0590 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(1) AX1:C0.029145 Kappa=1.130547;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-vinyl-1H-indazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-vinyl-1H-indazole !Degree of planarity (1 is planar): 1.000000. H1c[2c@5c] 0.9820 0.0000 0.0000 0.0000 0.1525 0.0661 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(14) Y:C(15) AX1:C0.031783 Kappa=1.148283;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/styrene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: styrene !Degree of planarity (1 is planar): 1.000000. H1c[2c@6c] 1.0419 0.0000 0.0000 0.0000 0.1613 0.0721 0.0000 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:C(12) AX1:C0.030362 Kappa=1.125800;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/iminoaminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: iminoaminomethane !Degree of planarity (1 is planar): 1.000000. H1c[2n1.5n] 0.9835 0.0000 0.0000 0.0000 0.1438 0.0705 0.0000 0.0000 0.0000 0.0000 0.0330 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(4) AX1:C0.026010 Kappa=1.146449;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanimine !Degree of planarity (1 is planar): 1.000000. H1c[2n1c] 1.0048 0.0000 0.0000 0.0000 0.1488 0.0730 0.0000 0.0000 0.0000 0.0000 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.022813 Kappa=1.139481;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methaneimide !Degree of planarity (1 is planar): 1.000000. H1c[2n1h] 1.0323 0.0000 0.0000 0.0000 0.1527 0.0729 0.0000 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:H(5) AX1:C0.021979 Kappa=1.126057;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furanyl-4H-4.9-diazabenzoazulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furanyl-4H-4.9-diazabenzoazulene !Degree of planarity (1 is planar): 1.000000. H1c[2n@5c] 0.9914 0.0000 0.0000 0.0000 0.1544 0.0773 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(3) Y:N(2) AX1:C0.025649 Kappa=1.151031;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzylidenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzylidenamine !Degree of planarity (1 is planar): 1.000000. H1c[2n@6c] 1.0277 0.0000 0.0000 0.0000 0.1505 0.0707 0.0000 0.0000 0.0000 0.0000 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(4) Y:N(12) AX1:C0.019779 Kappa=1.131769;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formamide !Degree of planarity (1 is planar): 1.000000. H1c[2o1.5n] 1.0065 0.0000 0.0000 0.0000 0.1366 0.0607 0.0000 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(2) AX1:C0.011670 Kappa=1.128643;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[2o1c] 1.0120 0.0000 0.0000 0.0000 0.1419 0.0733 0.0000 0.0000 0.0000 0.0000 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(4) AX1:C0.005646 Kappa=1.136523;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[2o1h] 1.0349 0.0000 0.0000 0.0000 0.1516 0.0753 0.0000 0.0000 0.0000 0.0000 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(4) AX1:C0.009711 Kappa=1.125482;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formic acid !Degree of planarity (1 is planar): 1.000000. H1c[2o1o] 0.9896 0.0000 0.0000 0.0000 0.1403 0.0585 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:O(2) AX1:C0.012962 Kappa=1.133837;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:29 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[2o@5c] 1.0100 0.0000 0.0000 0.0000 0.1485 0.0753 0.0000 0.0000 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.007963 Kappa=1.139729;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:29 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzaldehyde !Degree of planarity (1 is planar): 1.000000. H1c[2o@6c] 1.0229 0.0000 0.0000 0.0000 0.1466 0.0726 0.0000 0.0000 0.0000 0.0000 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.006873 Kappa=1.132692;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylene !Degree of planarity (1 is planar): 1.000000. H1c[3c] 0.9192 0.0000 0.0000 0.0000 0.1552 0.0462 0.0000 0.0000 0.0000 0.0000 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:DUM2 AX1:C0.053820 Kappa=1.160552;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-propylltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-propylltetrahedrane !Degree of planarity (1 is planar): 1.000000. H1c[@333c1c1c] 1.0043 0.0000 0.0000 0.0000 0.1409 0.0636 0.0000 0.0000 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(4) AX1:C0.019737 Kappa=1.142990;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyltetrahedrane !Degree of planarity (1 is planar): 1.000000. H1c[@333c1c1h] 1.0152 0.0000 0.0000 0.0000 0.1459 0.0634 0.0000 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(11) AX1:C0.021737 Kappa=1.135425;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyltetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyltetrahedrane !Degree of planarity (1 is planar): 1.000000. H1c[@333c1h1h] 1.0230 0.0000 0.0000 0.0000 0.1513 0.0630 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.023833 Kappa=1.127944;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylcyclopropane !Degree of planarity (1 is planar): 1.000000. H1c[@3c1c1h] 1.0451 0.0000 0.0000 0.0000 0.1473 0.0642 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(10) AX1:C0.021175 Kappa=1.124964;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylcyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylcyclopropane !Degree of planarity (1 is planar): 1.000000. H1c[@3c1h1h] 1.0690 0.0000 0.0000 0.0000 0.1567 0.0681 0.0000 0.0000 0.0000 0.0000 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(9) Y:H(12) AX1:C0.023896 Kappa=1.112473;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. H1c[@3n1c1h] 1.0424 0.0000 0.0000 0.0000 0.1529 0.0747 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(10) AX1:C0.019038 Kappa=1.126465;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyldiaziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. H1c[@3n1h1h] 1.0554 0.0000 0.0000 0.0000 0.1605 0.0758 0.0000 0.0000 0.0000 0.0000 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(6) AX1:C0.024547 Kappa=1.117701;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilanitrile-2-(phenyl)phenylsilanitrile/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilanitrile-2-(phenyl)phenylsilanitrile !Degree of planarity (1 is planar): 1.000000. H1c[@4n1h1h] 0.9982 0.0000 0.0000 0.0000 0.1426 0.0601 0.0000 0.0000 0.0000 0.0000 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(19) AX1:C0.022873 Kappa=1.140315;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-isopropylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-isopropylfuran !Degree of planarity (1 is planar): 1.000000. H1c[@5c1c1c] 1.0087 0.0000 0.0000 0.0000 0.1448 0.0676 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:C(4) AX1:C0.019598 Kappa=1.140626;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-ethylpyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-ethylpyrrole !Degree of planarity (1 is planar): 1.000000. H1c[@5c1c1h] 1.0315 0.0000 0.0000 0.0000 0.1448 0.0621 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(9) Y:H(13) AX1:C0.019899 Kappa=1.127968;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylfuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylfuran !Degree of planarity (1 is planar): 1.000000. H1c[@5c1h1h] 1.0417 0.0000 0.0000 0.0000 0.1584 0.0681 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:C(4) AX1:C0.027304 Kappa=1.119679;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylenecyclopenta-1.3-diene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylenecyclopenta-1.3-diene !Degree of planarity (1 is planar): 1.000000. H1c[@5c1h] 1.0273 0.0000 0.0000 0.0000 0.1612 0.0665 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(8) AX1:C0.033494 Kappa=1.125864;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(1-(furan-3-yl)ethyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(1-(furan-3-yl)ethyl)furan !Degree of planarity (1 is planar): 1.000000. H1c[@5c@5c1c] 1.0064 0.0000 0.0000 0.0000 0.1444 0.0656 0.0000 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(3) AX1:C0.022586 Kappa=1.144394;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difuran-3-ylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difuran-3-ylmethane !Degree of planarity (1 is planar): 1.000000. H1c[@5c@5c1h] 1.0090 0.0000 0.0000 0.0000 0.1487 0.0662 0.0000 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(13) AX1:C0.021263 Kappa=1.136979;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-2-1H-pyrrol-2-ylmethylene-2H-pyrrole !Degree of planarity (1 is planar): 1.000000. H1c[@5c@5c] 0.9927 0.0000 0.0000 0.0000 0.1567 0.0680 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:C(1) AX1:C0.032828 Kappa=1.141973;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-isopropyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-isopropyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. H1c[@5n1c1c] 1.0022 0.0000 0.0000 0.0000 0.1462 0.0701 0.0000 0.0000 0.0000 0.0000 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(4) AX1:C0.024558 Kappa=1.147695;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-ethyl-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-ethyl-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. H1c[@5n1c1h] 0.9949 0.0000 0.0000 0.0000 0.1461 0.0646 0.0000 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(12) AX1:C0.025095 Kappa=1.145587;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methyl-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methyl-pyrrole !Degree of planarity (1 is planar): 1.000000. H1c[@5n1h1h] 1.0213 0.0000 0.0000 0.0000 0.1536 0.0686 0.0000 0.0000 0.0000 0.0000 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(5) AX1:C0.023442 Kappa=1.130293;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(1H-pyrrol-1-yl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(1H-pyrrol-1-yl)ethanamine !Degree of planarity (1 is planar): 1.000000. H1c[@5n1n1c] 1.0064 0.0000 0.0000 0.0000 0.1394 0.0688 0.0000 0.0000 0.0000 0.0000 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(4) AX1:C0.019058 Kappa=1.145420;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cumene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cumene !Degree of planarity (1 is planar): 1.000000. H1c[@6c1c1c] 1.0522 0.0000 0.0000 0.0000 0.1521 0.0760 0.0000 0.0000 0.0000 0.0000 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(4) AX1:C0.022058 Kappa=1.130049;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylbenzene !Degree of planarity (1 is planar): 1.000000. H1c[@6c1c1h] 1.0353 0.0000 0.0000 0.0000 0.1489 0.0669 0.0000 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(7) Y:C(6) AX1:C0.023417 Kappa=1.129734;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-ethylidene-4-hydroxynaphthalen-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-ethylidene-4-hydroxynaphthalen-2-one !Degree of planarity (1 is planar): 1.000000. H1c[@6c1c] 1.0462 0.0000 0.0000 0.0000 0.1553 0.0652 0.0000 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(13) Y:H(20) AX1:C0.028724 Kappa=1.125773;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/toluene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: toluene !Degree of planarity (1 is planar): 1.000000. H1c[@6c1h1h] 1.0404 0.0000 0.0000 0.0000 0.1532 0.0659 0.0000 0.0000 0.0000 0.0000 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(6) Y:H(12) AX1:C0.026306 Kappa=1.122183;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/7-hydroxy-6-methylenenaphthalen-2-6H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 7-hydroxy-6-methylenenaphthalen-2-6H-one !Degree of planarity (1 is planar): 1.000000. H1c[@6c1h] 1.0097 0.0000 0.0000 0.0000 0.1649 0.0704 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.034675 Kappa=1.133123;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-((1H-imidazol-2-yl)(phenyl)methyl)-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-((1H-imidazol-2-yl)(phenyl)methyl)-1H-imidazole !Degree of planarity (1 is planar): 1.000000. H1c[@6c@5c@5c] 0.9881 0.0000 0.0000 0.0000 0.1482 0.0720 0.0000 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(13) AX1:C0.018171 Kappa=1.144704;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-diphenylethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-diphenylethane !Degree of planarity (1 is planar): 1.000000. H1c[@6c@6c1c] 1.0170 0.0000 0.0000 0.0000 0.1461 0.0691 0.0000 0.0000 0.0000 0.0000 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(9) AX1:C0.022390 Kappa=1.141266;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethane !Degree of planarity (1 is planar): 1.000000. H1c[@6c@6c1h] 1.0786 0.0000 0.0000 0.0000 0.1657 0.0793 0.0000 0.0000 0.0000 0.0000 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:H(15) AX1:C0.022990 Kappa=1.114032;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylmethane !Degree of planarity (1 is planar): 1.000000. H1c[@6c@6c@6c] 1.0771 0.0000 0.0000 0.0000 0.1672 0.0856 0.0000 0.0000 0.0000 0.0000 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(9) AX1:C0.022618 Kappa=1.119744;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4-benzylidenecyclohexa-2.5-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4-benzylidenecyclohexa-2,5-dienone !Degree of planarity (1 is planar): 1.000000. H1c[@6c@6c] 1.0221 0.0000 0.0000 0.0000 0.1613 0.0737 0.0000 0.0000 0.0000 0.0000 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(7) Y:C(8) AX1:C0.030020 Kappa=1.133806;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-propylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-propylpyridinium_cation !Degree of planarity (1 is planar): 1.000000. H1c[@6n1c1c] 0.9738 0.0000 0.0000 0.0000 0.1528 0.0719 0.0000 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(4) AX1:C0.027270 Kappa=1.160407;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ethylpyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethylpyridinium_cation !Degree of planarity (1 is planar): 1.000000. H1c[@6n1c1h] 0.9627 0.0000 0.0000 0.0000 0.1553 0.0697 0.0000 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:N(3) AX1:C0.028061 Kappa=1.158061;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylpyridinum_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylpyridinum_cation !Degree of planarity (1 is planar): 1.000000. H1c[@6n1h1h] 1.0765 0.0000 0.0000 0.0000 0.1702 0.0865 0.0000 0.0000 0.0000 0.0000 0.0489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:N(2) AX1:C0.031158 Kappa=1.097026;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-benzylpyrido-2H-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-benzylpyrido-2H-one !Degree of planarity (1 is planar): 1.000000. H1c[@6n@6c1h] 1.0012 0.0000 0.0000 0.0000 0.1590 0.0795 0.0000 0.0000 0.0000 0.0000 0.0381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(8) Y:H(20) AX1:C0.026364 Kappa=1.139413;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylformamide !Degree of planarity (1 is planar): 1.000000. H1n[1.5c1c] 0.9805 0.0000 0.0000 0.0000 0.1898 0.0846 0.0000 0.0000 0.0000 0.0000 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:C(1) AX1:N0.034457 Kappa=1.137822;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethaniminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethaniminium_cation !Degree of planarity (1 is planar): 1.000000. H1n[1.5c1h] 0.8742 0.0000 0.0000 0.0000 0.2050 0.1073 0.0000 0.0000 0.0000 0.0000 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(4) AX1:N0.024509 Kappa=1.160632;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formohydrazide !Degree of planarity (1 is planar): 1.000000. H1n[1.5c1n] 0.9790 0.0000 0.0000 0.0000 0.1898 0.0932 0.0000 0.0000 0.0000 0.0000 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(3) AX1:N0.028642 Kappa=1.122739;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoformamide !Degree of planarity (1 is planar): 1.000000. H1n[1.5c1p] 0.9391 0.0000 0.0000 0.0000 0.1893 0.0985 0.0000 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(3) AX1:N0.028107 Kappa=1.143646;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 1.000000. H1n[1.5c1s] 0.9032 0.0000 0.0000 0.0000 0.1833 0.0906 0.0000 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(6) Y:C(7) AX1:N0.030122 Kappa=1.166438;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-furan-3-yl-formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-furan-3-yl-formamide !Degree of planarity (1 is planar): 1.000000. H1n[1.5c@5c] 0.9429 0.0000 0.0000 0.0000 0.1976 0.1025 0.0000 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:C(2) AX1:N0.030556 Kappa=1.146973;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylacetamide !Degree of planarity (1 is planar): 1.000000. H1n[1.5c@6c] 0.9952 0.0000 0.0000 0.0000 0.2021 0.0977 0.0000 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:C(2) AX1:N0.034336 Kappa=1.128845;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. H1n[1.5c] 1.0518 0.0000 0.0000 0.0000 0.1876 0.1105 0.0000 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:C(8) AX1:N0.014272 Kappa=1.074388;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methyleneformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N`-methyleneformohydrazide !Degree of planarity (1 is planar): 1.000000. H1n[1.5n1.5c] 0.9642 0.0000 0.0000 0.0000 0.1937 0.1058 0.0000 0.0000 0.0000 0.0000 0.0572 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:C(2) AX1:N0.023388 Kappa=1.132115;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N'-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N'-methylacetohydrazide !Degree of planarity (1 is planar): 1.000000. H1n[1.5n1c] 0.9593 0.0000 0.0000 0.0000 0.2017 0.1121 0.0000 0.0000 0.0000 0.0000 0.0636 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:N(5) AX1:N0.027705 Kappa=1.138368;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azimethylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azimethylene !Degree of planarity (1 is planar): 1.000000. H1n[1.5n1h] 1.0165 0.0000 0.0000 0.0000 0.1991 0.0892 0.0000 0.0000 0.0000 0.0000 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:N(2) AX1:N0.040274 Kappa=1.111724;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrazone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrazone !Degree of planarity (1 is planar): 1.000000. H1n[1.5n@6c] 0.9824 0.0000 0.0000 0.0000 0.1891 0.0953 0.0000 0.0000 0.0000 0.0000 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:N(2) AX1:N0.026733 Kappa=1.133222;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophenylborane !Degree of planarity (1 is planar): 1.000000. H1n[1b1h] 1.0225 0.0000 0.0000 0.0000 0.1969 0.0778 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:H(11) AX1:N0.036478 Kappa=1.112636;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylammonium !Degree of planarity (1 is planar): 1.000000. H1n[1c1c1c] 0.8111 0.0000 0.0000 0.0000 0.1685 0.0719 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(10) AX1:N0.019380 Kappa=1.197464;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylammonium !Degree of planarity (1 is planar): 1.000000. H1n[1c1c1h] 0.8132 0.0000 0.0000 0.0000 0.1732 0.0765 0.0000 0.0000 0.0000 0.0000 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(5) AX1:N0.018540 Kappa=1.189675;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylamine !Degree of planarity (1 is planar): 1.000000. H1n[1c1c] 0.9993 0.0000 0.0000 0.0000 0.1780 0.0793 0.0000 0.0000 0.0000 0.0000 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(7) AX1:N0.028650 Kappa=1.140452;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylammonium_cation !Degree of planarity (1 is planar): 1.000000. H1n[1c1h1h] 0.8225 0.0000 0.0000 0.0000 0.1813 0.0849 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:H(8) AX1:N0.017520 Kappa=1.176188;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylamine !Degree of planarity (1 is planar): 1.000000. H1n[1c1h] 1.0438 0.0000 0.0000 0.0000 0.1873 0.0805 0.0000 0.0000 0.0000 0.0000 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(7) AX1:N0.027930 Kappa=1.110704;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ammonium !Degree of planarity (1 is planar): 1.000000. H1n[1h1h1h] 0.8467 0.0000 0.0000 0.0000 0.1962 0.0994 0.0000 0.0000 0.0000 0.0000 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(5) AX1:N0.016050 Kappa=1.153011;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ammonia/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ammonia !Degree of planarity (1 is planar): 1.000000. H1n[1h1h] 1.1144 0.0000 0.0000 0.0000 0.2108 0.0918 0.0000 0.0000 0.0000 0.0000 0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(4) AX1:N0.026910 Kappa=1.072011;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylhydrazine !Degree of planarity (1 is planar): 1.000000. H1n[1n1h] 1.0262 0.0000 0.0000 0.0000 0.1875 0.0925 0.0000 0.0000 0.0000 0.0000 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:H(9) AX1:N0.022751 Kappa=1.121493;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrazine !Degree of planarity (1 is planar): 1.000000. H1n[1n@6c] 0.9951 0.0000 0.0000 0.0000 0.1848 0.0869 0.0000 0.0000 0.0000 0.0000 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(3) AX1:N0.029615 Kappa=1.137731;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxylamine !Degree of planarity (1 is planar): 1.000000. H1n[1o1h] 1.0501 0.0000 0.0000 0.0000 0.1856 0.0911 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(5) AX1:N0.023491 Kappa=1.108344;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-hydroxybenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-hydroxybenzenamine !Degree of planarity (1 is planar): 1.000000. H1n[1o@6c] 0.9552 0.0000 0.0000 0.0000 0.1858 0.0932 0.0000 0.0000 0.0000 0.0000 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:O(1) AX1:N0.027366 Kappa=1.150699;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ureidoacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-ureidoacetamide !Degree of planarity (1 is planar): 1.000000. H1n[1p1c] 0.9845 0.0000 0.0000 0.0000 0.2009 0.0911 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:C(2) AX1:N0.031057 Kappa=1.122176;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_triamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_triamide !Degree of planarity (1 is planar): 1.000000. H1n[1p1h] 1.0187 0.0000 0.0000 0.0000 0.2024 0.0923 0.0000 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:P(2) AX1:N0.032323 Kappa=1.102634;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 1.000000. H1n[1s1c] 0.9300 0.0000 0.0000 0.0000 0.1823 0.0918 0.0000 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:C(5) AX1:N0.027604 Kappa=1.157369;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanesulfonamide !Degree of planarity (1 is planar): 1.000000. H1n[1s1h] 0.9806 0.0000 0.0000 0.0000 0.1949 0.0901 0.0000 0.0000 0.0000 0.0000 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:S(2) AX1:N0.028271 Kappa=1.116876;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrazinethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrazinethiol !Degree of planarity (1 is planar): 1.000000. H1n[1s1n] 1.0306 0.0000 0.0000 0.0000 0.2004 0.1261 0.0000 0.0000 0.0000 0.0000 0.0790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:N(1) AX1:N0.030303 Kappa=1.103804;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-oxazol-2-yl-benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-oxazol-2-yl-benzenesulfonamide !Degree of planarity (1 is planar): 1.000000. H1n[1s@5c] 0.9216 0.0000 0.0000 0.0000 0.2028 0.1077 0.0000 0.0000 0.0000 0.0000 0.0598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:C(10) AX1:N0.030957 Kappa=1.150200;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylbenzenesulfonamide !Degree of planarity (1 is planar): 1.000000. H1n[1s@6c] 0.9495 0.0000 0.0000 0.0000 0.1947 0.0975 0.0000 0.0000 0.0000 0.0000 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:C(10) AX1:N0.029303 Kappa=1.146197;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylsilylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylsilylamine !Degree of planarity (1 is planar): 1.000000. H1n[1si1h] 0.9939 0.0000 0.0000 0.0000 0.1871 0.0739 0.0000 0.0000 0.0000 0.0000 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:H(13) AX1:N0.032021 Kappa=1.121439;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/enamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: enamine_cation !Degree of planarity (1 is planar): 1.000000. H1n[2c1h] 0.8352 0.0000 0.0000 0.0000 0.1989 0.1022 0.0000 0.0000 0.0000 0.0000 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:H(4) AX1:N0.022448 Kappa=1.170770;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methaneimide !Degree of planarity (1 is planar): 1.000000. H1n[2c] 1.0261 0.0000 0.0000 0.0000 0.1809 0.0789 0.0000 0.0000 0.0000 0.0000 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(3) AX1:N0.019560 Kappa=1.119362;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-[2-phenylhydrazono]cyclopentane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-[2-phenylhydrazono]cyclopentane-1.3-dione !Degree of planarity (1 is planar): 1.000000. H1n[2n@6c] 0.9347 0.0000 0.0000 0.0000 0.1904 0.1413 0.0000 0.0000 0.0000 0.0000 0.0698 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:O(6) AX1:N0.013184 Kappa=1.108950;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azoimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azoimide !Degree of planarity (1 is planar): 1.000000. H1n[2n] 1.0448 0.0000 0.0000 0.0000 0.2143 0.1059 0.0000 0.0000 0.0000 0.0000 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(3) Y:N(2) AX1:N0.022346 Kappa=1.089759;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoxid !Degree of planarity (1 is planar): 1.000000. H1n[2o] 1.0260 0.0000 0.0000 0.0000 0.1717 0.1195 0.0000 0.0000 0.0000 0.0000 0.0689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:O(1) AX1:N-0.021154 Kappa=1.125335;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylurea !Degree of planarity (1 is planar): 1.000000. H1n[@3c1c] 1.0025 0.0000 0.0000 0.0000 0.1951 0.0921 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:C(5) AX1:N0.032600 Kappa=1.126217;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-2-amine !Degree of planarity (1 is planar): 1.000000. H1n[@5c1c] 0.9749 0.0000 0.0000 0.0000 0.1924 0.0892 0.0000 0.0000 0.0000 0.0000 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(3) AX1:N0.031936 Kappa=1.138795;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-amine !Degree of planarity (1 is planar): 1.000000. H1n[@5c1h] 1.0055 0.0000 0.0000 0.0000 0.2020 0.0918 0.0000 0.0000 0.0000 0.0000 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(2) AX1:N0.032640 Kappa=1.120272;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienimine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienimine !Degree of planarity (1 is planar): 1.000000. H1n[@5c] 1.0283 0.0000 0.0000 0.0000 0.1932 0.0981 0.0000 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(2) AX1:N0.018844 Kappa=1.122212;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-amino-4-fluoroborazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-amino-4-fluoroborazine !Degree of planarity (1 is planar): 1.000000. H1n[@6b1h] 1.0186 0.0000 0.0000 0.0000 0.1975 0.0781 0.0000 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(9) Y:H(14) AX1:N0.036255 Kappa=1.113922;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzeneaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. H1n[@6c1c1c] 0.8165 0.0000 0.0000 0.0000 0.1710 0.0755 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(5) AX1:N0.020101 Kappa=1.196021;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-amine !Degree of planarity (1 is planar): 1.000000. H1n[@6c1c] 0.9851 0.0000 0.0000 0.0000 0.1902 0.0832 0.0000 0.0000 0.0000 0.0000 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(7) Y:C(6) AX1:N0.035301 Kappa=1.138113;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aniline !Degree of planarity (1 is planar): 1.000000. H1n[@6c1h] 1.0521 0.0000 0.0000 0.0000 0.2051 0.0923 0.0000 0.0000 0.0000 0.0000 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(6) Y:H(12) AX1:N0.033306 Kappa=1.094405;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylfuran-2-amine !Degree of planarity (1 is planar): 1.000000. H1n[@6c@5c] 0.9605 0.0000 0.0000 0.0000 0.2011 0.1011 0.0000 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(1) AX1:N0.033729 Kappa=1.144684;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylamine !Degree of planarity (1 is planar): 1.000000. H1n[@6c@6c] 0.9718 0.0000 0.0000 0.0000 0.1947 0.0918 0.0000 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(1) AX1:N0.034756 Kappa=1.142646;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiochromen-7-imine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiochromen-7-imine !Degree of planarity (1 is planar): 1.000000. H1n[@6c] 1.0299 0.0000 0.0000 0.0000 0.1881 0.0926 0.0000 0.0000 0.0000 0.0000 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(2) AX1:N0.020987 Kappa=1.121817;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminoisoquinolin-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminoisoquinolin-1-one !Degree of planarity (1 is planar): 1.000000. H1n[@6n1h] 0.9738 0.0000 0.0000 0.0000 0.1911 0.0964 0.0000 0.0000 0.0000 0.0000 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(4) Y:N(3) AX1:N0.023344 Kappa=1.141954;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. H1o[1.5c] 1.0028 0.0000 0.1799 0.0343 0.0000 -0.0969 0.0000 0.0000 0.1745 -0.0122 0.0000 -0.0337 -0.0181 0.0000 0.0000 0.0523 0.0583 0.0224 0.0000 0.0000 -0.0119 -0.0179 0.0000 0.0000 0.0025 0.0049 Symmetrie: mz KS: X:O(7) Y:C(6) AX1:O-0.054195 Kappa=1.016284;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanol !Degree of planarity (1 is planar): 1.000000. H1o[1c] 0.9833 0.0000 0.0000 0.0000 0.2069 0.0951 0.0000 0.0000 0.0000 0.0000 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:C(3) AX1:O0.015280 Kappa=1.119673;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/water/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: water !Degree of planarity (1 is planar): 1.000000. H1o[1h] 1.1644 0.0000 0.0000 0.0000 0.2728 0.1404 0.0000 0.0000 0.0000 0.0000 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:H(3) AX1:O0.014230 Kappa=1.043006;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:30 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxylamine !Degree of planarity (1 is planar): 1.000000. H1o[1n] 1.0172 0.0000 0.0000 0.0000 0.2067 0.1056 0.0000 0.0000 0.0000 0.0000 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(2) Y:N(1) AX1:O0.009794 Kappa=1.105045;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:30 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphonic_acid !Degree of planarity (1 is planar): 1.000000. H1o[1p] 0.9317 0.0000 0.0000 0.0000 0.2112 0.1067 0.0000 0.0000 0.0000 0.0000 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(3) Y:P(2) AX1:O0.011481 Kappa=1.114311;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurous_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurous_acid !Degree of planarity (1 is planar): 1.000000. H1o[1s] 0.8590 0.0000 0.0000 0.0000 0.1876 0.0959 0.0000 0.0000 0.0000 0.0000 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:S(2) AX1:O0.004130 Kappa=1.159136;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silamethypropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silamethypropan-2-ol !Degree of planarity (1 is planar): 1.000000. H1o[1si] 0.9497 0.0000 0.0000 0.0000 0.2158 0.1007 0.0000 0.0000 0.0000 0.0000 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(4) Y:Si(2) AX1:O0.017443 Kappa=1.122351;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriledihydroxy-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriledihydroxy-dimer !Degree of planarity (1 is planar): 1.000000. H1o[@33si] 0.8941 0.0000 0.0000 0.0000 0.2163 0.1131 0.0000 0.0000 0.0000 0.0000 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(28) Y:Si(8) AX1:O0.016214 Kappa=1.146937;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylcyclopropanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylcyclopropanol !Degree of planarity (1 is planar): 1.000000. H1o[@3c] 0.9902 0.0000 0.0000 0.0000 0.2191 0.1090 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:C(2) AX1:O0.012802 Kappa=1.117194;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid !Degree of planarity (1 is planar): 1.000000. H1o[@4c] 0.8762 0.0000 0.0000 0.0000 0.2112 0.1142 0.0000 0.0000 0.0000 0.0000 0.0457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(8) Y:C(6) AX1:O0.008210 Kappa=1.160749;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-ol !Degree of planarity (1 is planar): 1.000000. H1o[@5c] 0.9283 0.0000 0.0000 0.0000 0.2200 0.1149 0.0000 0.0000 0.0000 0.0000 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:C(2) AX1:O0.013904 Kappa=1.141788;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. H1o[@5n] 0.9118 0.0000 0.0000 0.0000 0.2244 0.1311 0.0000 0.0000 0.0000 0.0000 0.0622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:N(2) AX1:O0.004072 Kappa=1.141375;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenol !Degree of planarity (1 is planar): 1.000000. H1o[@6c] 0.9335 0.0000 0.0000 0.0000 0.2093 0.1037 0.0000 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(4) Y:C(1) AX1:O0.013755 Kappa=1.144398;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphinoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphinoxid !Degree of planarity (1 is planar): 1.000000. H1p[1.5o1h1h] 0.9347 0.0000 0.0000 0.0000 0.1118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:H(5) AX1:P0.004717 Kappa=1.145866;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophosphinesulfide !Degree of planarity (1 is planar): 1.000000. H1p[1.5s1n1n] 1.1125 0.0000 0.0000 0.0000 0.1543 0.0862 0.0000 0.0000 0.0000 0.0000 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:N(4) AX1:P0.009328 Kappa=1.078856;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphosphane !Degree of planarity (1 is planar): 1.000000. H1p[1c1c] 1.1824 0.0000 0.0000 0.0000 0.1444 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(1) Y:C(3) AX1:P-0.002514 Kappa=1.056365;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphine !Degree of planarity (1 is planar): 1.000000. H1p[1c1h] 1.1609 0.0000 0.0000 0.0000 0.1429 0.0500 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(1) Y:H(4) AX1:P-0.001374 Kappa=1.059272;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoformamide !Degree of planarity (1 is planar): 1.000000. H1p[1n1h] 1.1400 0.0000 0.0000 0.0000 0.1432 0.0523 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(1) Y:H(6) AX1:P-0.000684 Kappa=1.066371;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (trimethylsilyl)phosphine !Degree of planarity (1 is planar): 1.000000. H1p[1si1h] 1.1388 0.0000 0.0000 0.0000 0.1405 0.0510 0.0000 0.0000 0.0000 0.0000 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(4) Y:H(13) AX1:P-0.001890 Kappa=1.060304;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphenylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphenylphosphane !Degree of planarity (1 is planar): 1.000000. H1p[@6c1c] 1.1568 0.0000 0.0000 0.0000 0.1438 0.0600 0.0000 0.0000 0.0000 0.0000 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(12) Y:H(11) AX1:P-0.000230 Kappa=1.067704;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphine !Degree of planarity (1 is planar): 1.000000. H1p[@6c1h] 1.1233 0.0000 0.0000 0.0000 0.1382 0.0501 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(1) Y:H(9) AX1:P-0.002980 Kappa=1.072501;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiol !Degree of planarity (1 is planar): 1.000000. H1s[1c] 1.1224 0.0000 0.0000 0.0000 0.1758 0.0718 0.0000 0.0000 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:C(3) AX1:S0.027400 Kappa=1.060899;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurdihydrate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurdihydrate !Degree of planarity (1 is planar): 1.000000. H1s[1h] 1.1097 0.0000 0.0000 0.0000 0.1769 0.0672 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:H(3) AX1:S0.027579 Kappa=1.057595;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-mercapto-N-methylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-mercapto-N-methylmethanamine !Degree of planarity (1 is planar): 1.000000. H1s[1n] 1.1300 0.0000 0.0000 0.0000 0.1781 0.0812 0.0000 0.0000 0.0000 0.0000 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:N(2) AX1:S0.022266 Kappa=1.060815;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldisulfane !Degree of planarity (1 is planar): 1.000000. H1s[1s] 1.1044 0.0000 0.0000 0.0000 0.1769 0.0788 0.0000 0.0000 0.0000 0.0000 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(4) Y:S(3) AX1:S0.020828 Kappa=1.066228;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. H1s[@5c] 1.0330 0.0000 0.0000 0.0000 0.1847 0.0871 0.0000 0.0000 0.0000 0.0000 0.0258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:C(2) AX1:S0.027061 Kappa=1.088241;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 1.000000. H1s[@5n] 1.0801 0.0000 0.0000 0.0000 0.1765 0.0844 0.0000 0.0000 0.0000 0.0000 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(1) Y:N(2) AX1:S0.019452 Kappa=1.080071;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiolbenzene !Degree of planarity (1 is planar): 1.000000. H1s[@6c] 1.1017 0.0000 0.0000 0.0000 0.1795 0.0806 0.0000 0.0000 0.0000 0.0000 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(12) Y:H(11) AX1:S0.028766 Kappa=1.069132;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilane !Degree of planarity (1 is planar): 1.000000. H1si[1c1h1h] 1.0275 0.0000 0.0000 0.0000 0.1160 0.0435 0.0000 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(5) AX1:Si-0.039989 Kappa=1.104441;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dichlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dichlorosilane !Degree of planarity (1 is planar): 1.000000. H1si[1cl1cl1h] 1.0337 0.0000 0.0000 0.0000 0.1459 0.0695 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(4) AX1:Si-0.025894 Kappa=1.100858;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorosilane !Degree of planarity (1 is planar): 1.000000. H1si[1cl1h1h] 1.0309 0.0000 0.0000 0.0000 0.1311 0.0565 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(1) Y:Cl(5) AX1:Si-0.031796 Kappa=1.102175;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difluorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difluorosilane !Degree of planarity (1 is planar): 1.000000. H1si[1f1f1h] 0.9824 0.0000 0.0000 0.0000 0.1313 0.0596 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(4) AX1:Si-0.025292 Kappa=1.127946;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsilan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsilan !Degree of planarity (1 is planar): 1.000000. H1si[1f1h1h] 1.0194 0.0000 0.0000 0.0000 0.1249 0.0515 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:H(5) AX1:Si-0.033025 Kappa=1.109810;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/silaamindihydroxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: silaamindihydroxid !Degree of planarity (1 is planar): 1.000000. H1si[1o1o1n] 1.0021 0.0000 0.0000 0.0000 0.1274 0.0649 0.0000 0.0000 0.0000 0.0000 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(2) Y:O(4) AX1:Si-0.025209 Kappa=1.118427;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)disilylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)disilylphosphine !Degree of planarity (1 is planar): 1.000000. H1si[1p1h1h] 1.3821 0.0000 0.0000 0.0000 0.1877 0.0921 0.0000 0.0000 0.0000 0.0000 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(1) Y:H(3) AX1:Si-0.039594 Kappa=1.002795;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-diphenyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-diphenyltrisilane !Degree of planarity (1 is planar): 1.000000. H1si[1si1h1h] 0.9752 0.0000 0.0000 0.0000 0.1106 0.0428 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(1) Y:H(4) AX1:Si-0.040514 Kappa=1.123424;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilane !Degree of planarity (1 is planar): 1.000000. H1si[@6c1h1h] 0.9647 0.0000 0.0000 0.0000 0.1107 0.0442 0.0000 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:Si(1) Y:H(3) AX1:Si-0.040220 Kappa=1.131748;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetrahedrane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetrahedrane !Degree of planarity (1 is planar): 1.000000. H@333c 0.9778 0.0000 0.0000 0.0000 0.1755 0.0917 0.0000 0.0000 0.0000 0.0000 0.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.047794 Kappa=1.142755;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropane !Degree of planarity (1 is planar): 1.000000. H@3c 1.0202 0.0000 0.0000 0.0000 0.1537 0.0694 0.0000 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:H(3) AX1:C0.034860 Kappa=1.133568;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aziridine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aziridine !Degree of planarity (1 is planar): 1.000000. H@3n 0.9821 0.0000 0.0000 0.0000 0.1754 0.0824 0.0000 0.0000 0.0000 0.0000 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(1) Y:C(2) AX1:N0.026511 Kappa=1.146395;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclobutadiene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclobutadiene !Degree of planarity (1 is planar): 1.000000. H@4c 0.9953 0.0000 0.0000 0.0000 0.1566 0.0665 0.0000 0.0000 0.0000 0.0000 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.037200 Kappa=1.137303;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopentadienyl_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopentadienyl_anion !Degree of planarity (1 is planar): 1.000000. H@5c 1.1282 0.0000 0.0000 0.0000 0.1415 0.0463 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(2) AX1:C0.032689 Kappa=1.082444;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyrrol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyrrol !Degree of planarity (1 is planar): 1.000000. H@5n 0.9421 0.0000 0.0000 0.0000 0.1924 0.0852 0.0000 0.0000 0.0000 0.0000 0.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(7) Y:C(5) AX1:N0.036690 Kappa=1.151476;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: borazine !Degree of planarity (1 is planar): 1.000000. H@6b 1.1189 0.0000 0.0000 0.0000 0.1284 0.0488 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:B(3) Y:N(4) AX1:B-0.037255 Kappa=1.092377;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzene !Degree of planarity (1 is planar): 1.000000. H@6c 1.0146 0.0000 0.0000 0.0000 0.1546 0.0629 0.0000 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:C(3) AX1:C0.033754 Kappa=1.136420;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyridinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyridinium !Degree of planarity (1 is planar): 1.000000. H@6n 0.8410 0.0000 0.0000 0.0000 0.1972 0.0965 0.0000 0.0000 0.0000 0.0000 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(5) AX1:N0.026531 Kappa=1.178250;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cycloheptatriene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cycloheptatriene_cation !Degree of planarity (1 is planar): 1.000000. H@7c 0.9452 0.0000 0.0000 0.0000 0.1671 0.0769 0.0000 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:C(1) AX1:C0.032371 Kappa=1.164078;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-diazepine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-diazepine !Degree of planarity (1 is planar): 1.000000. H@7n 0.9620 0.0000 0.0000 0.0000 0.2018 0.1021 0.0000 0.0000 0.0000 0.0000 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0308 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(12) Y:N(10) AX1:N0.038486 Kappa=1.153027;=1.200000;=1.200000;=1.200000;=1.200000;=1.200000; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-imino-3-methyl-4-aminopent-3ene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-imino-3-methyl-4-aminopent-3ene !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5c1c]1h 5.0939 0.0000 -0.0933 -0.0787 0.0000 -0.0956 0.0000 0.0000 -0.0454 0.0528 0.0000 -0.0408 -0.0123 0.0000 0.0000 0.1126 -0.0307 0.0125 0.0000 0.0000 -0.0144 -0.0004 0.0000 0.0000 0.0326 0.0209 Symmetrie: mz KS: X:H(17) Y:C(3) AX2:C0.164828 AX1:H0.024872 Kappa=1.000842;=0.960553;=0.960553;=0.960553;=0.960553;=0.960553; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 4H-inden-5-amine !Degree of planarity (1 is planar): 0.706904. N1.5c[1.5c1c]1h1h 4.8269 0.0000 0.0198 -0.0418 0.0000 -0.0410 0.0000 0.0000 -0.0486 0.0201 0.0000 -0.1533 0.0403 0.0000 0.0000 0.0373 0.0128 -0.0072 0.0000 0.0000 0.0164 -0.0300 0.0000 0.0000 0.0007 0.0059 Symmetrie: mz KS: X:C(8) Y:DUM1 AX1:C0.096257 Kappa=1.016491;=0.996815;=0.996815;=0.996815;=0.996815;=0.996815; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-N-hydroxyacetimidoyl_cyanide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-N-hydroxyacetimidoyl_cyanide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5c1c]1o 5.0340 0.0000 -0.0454 -0.1380 0.0000 -0.0921 0.0000 0.0000 0.0852 0.1161 0.0000 0.0056 -0.0492 0.0000 0.0000 0.1125 -0.0153 0.0058 0.0000 0.0000 0.0158 -0.0006 0.0000 0.0000 0.0296 0.0409 Symmetrie: mz KS: X:C(2) Y:O(6) AX1:C0.182424 AX2:O0.029006 Kappa=1.002380;=1.053141;=1.053141;=1.053141;=1.053141;=1.053141; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenyl-4H-inden-5-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenyl-4H-inden-5-amine !Degree of planarity (1 is planar): 0.941326. N1.5c[1.5c1c]@6c1c 5.1004 0.0000 0.0092 -0.0016 0.0190 0.0699 -0.0099 -0.0102 0.0127 -0.0025 0.0197 0.0089 -0.0047 0.0048 -0.0222 0.1435 0.0023 0.0054 -0.0013 -0.0032 0.0045 0.0023 -0.0124 -0.0011 -0.0117 -0.0045 Symmetrie: 1 KS: X:C(8) Y:C(12) AX1:C0.091630 AX2:C0.032547 Kappa=1.005539;=1.057541;=1.057541;=1.057541;=1.057541;=1.057541; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-3-amino-2-phosphinoacrylaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-3-amino-2-phosphinoacrylaldehyde !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5c1h]1h1h 4.8289 0.0000 0.0000 0.0000 0.0185 -0.0035 0.0000 0.0000 0.0128 0.0000 0.1334 0.0000 0.0000 0.1210 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0000 0.0172 0.0000 Symmetrie: mm2 KS: Z:C(5) Y:H(11) AX1:C0.129642 AX2:H0.022904 Kappa=1.009489;=0.974204;=0.974204;=0.974204;=0.974204;=0.974204; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5c1o]1c1h 4.8822 0.0000 0.0040 -0.0083 0.0000 0.0442 0.0000 0.0000 -0.0068 0.0094 0.0000 0.0113 -0.0027 0.0000 0.0000 0.1294 0.0148 0.0143 0.0000 0.0000 0.0034 -0.0038 0.0000 0.0000 0.0030 -0.0132 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.127256 AX2:C0.016658 Kappa=1.010118;=1.071544;=1.071544;=1.071544;=1.071544;=1.071544; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(amino(hydroxy)methylene)-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(amino(hydroxy)methylene)-pentane-2.4-dione !Degree of planarity (1 is planar): 0.960385. N1.5c[1.5c1o]1h1h 4.6989 0.0000 0.0000 0.0000 0.0068 -0.0195 0.0000 0.0000 0.0204 0.0000 0.1086 0.0000 0.0000 0.0924 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0088 0.0000 0.0000 0.0000 0.0096 0.0000 Symmetrie: mm2 KS: Z:C(7) Y:H(17) AX1:C0.138836 AX2:H0.014428 Kappa=1.017841;=1.040719;=1.040719;=1.040719;=1.040719;=1.040719; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dinitroethene-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dinitroethene-1.1-diamine !Degree of planarity (1 is planar): 0.951152. N1.5c[1.5n1.5c]1h1h 4.7929 0.0000 0.0053 0.0135 0.0000 0.0432 0.0000 0.0000 -0.0095 -0.0142 0.0000 0.0103 0.0008 0.0000 0.0000 0.1374 0.0017 0.0153 0.0000 0.0000 0.0080 -0.0024 0.0000 0.0000 -0.0076 -0.0083 Symmetrie: mz KS: X:C(2) Y:H(11) AX1:C0.124998 AX2:H0.026997 Kappa=1.010388;=1.056589;=1.056589;=1.056589;=1.056589;=1.056589; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylmethantriamin_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylmethantriamin_cation !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1.5n]1c1c 5.0751 0.0000 0.0000 0.0000 0.0006 -0.0248 0.0000 0.0000 -0.0412 0.0000 0.1083 0.0000 0.0000 -0.1086 0.0000 0.0000 0.0000 0.0084 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0112 0.0000 Symmetrie: mm2 KS: Z:C(7) X:C(2) AX1:C0.135591 AX2:C-0.004543 Kappa=1.005200;=1.063994;=1.063994;=1.063994;=1.063994;=1.063994; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylguanidium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylguanidium_cation !Degree of planarity (1 is planar): 0.999642. N1.5c[1.5n1.5n]1c1h 4.9146 0.0000 0.0018 0.0100 0.0000 0.0544 0.0000 0.0000 -0.0034 -0.0021 0.0000 0.0170 -0.0022 0.0000 0.0000 0.1355 0.0177 0.0131 0.0000 0.0000 0.0062 -0.0017 0.0000 0.0000 0.0045 -0.0006 Symmetrie: mz KS: X:C(7) Y:C(3) AX1:C0.135050 AX2:C0.000638 Kappa=1.010808;=1.088762;=1.088762;=1.088762;=1.088762;=1.088762; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/guanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1.5n]1h1h 4.7501 0.0000 0.0109 -0.0002 0.0000 -0.0232 0.0000 0.0000 -0.0532 0.0000 0.0000 -0.1491 0.0001 0.0000 0.0000 0.0204 -0.0001 0.0059 0.0000 0.0000 0.0159 0.0005 0.0000 0.0000 0.0036 0.0000 Symmetrie: mz KS: X:C(4) Z:H(8) AX1:C0.132157 AX2:H0.033909 Kappa=1.017155;=1.024906;=1.024906;=1.024906;=1.024906;=1.024906; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylguanidinsilantrichlorid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylguanidinsilantrichlorid !Degree of planarity (1 is planar): 0.999991. N1.5c[1.5n1.5n]1si[1cl1cl1cl1n]1c 5.2279 0.0000 0.0992 -0.0029 0.0000 0.0258 0.0000 0.0000 0.0353 0.0070 0.0000 0.0233 0.0100 0.0000 0.0000 0.0907 -0.1532 0.0162 0.0000 0.0000 0.0044 0.0001 0.0000 0.0000 0.0444 0.0101 Symmetrie: mz KS: X:Si(6) Y:C(2) AX2:C0.110078 AX1:Si-0.066532 Kappa=0.994176;=0.872591;=0.872591;=0.872591;=0.872591;=0.872591; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-thiazol-2-yl-guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-thiazol-2-yl-guanidine !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1.5n]@5c 5.1273 0.0000 -0.0307 -0.0827 0.0000 -0.0385 0.0000 0.0000 -0.0143 0.0421 0.0000 0.0070 -0.0365 0.0000 0.0000 0.0902 0.0112 0.0067 0.0000 0.0000 0.0062 -0.0026 0.0000 0.0000 0.0172 0.0296 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.177718 AX2:C0.095244 Kappa=1.000518;=1.040483;=1.040483;=1.040483;=1.040483;=1.040483; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-5H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-5H-pyrrol-2-amine !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1c]1c 5.1631 0.0000 -0.0488 -0.0865 0.0000 -0.0640 0.0000 0.0000 0.0142 0.0694 0.0000 -0.0030 -0.0344 0.0000 0.0000 0.0826 -0.0234 0.0048 0.0000 0.0000 0.0093 0.0004 0.0000 0.0000 0.0194 0.0182 Symmetrie: mz KS: X:C(3) Y:C(5) AX1:C0.169485 AX2:C0.011442 Kappa=0.996710;=1.049138;=1.049138;=1.049138;=1.049138;=1.049138; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylacetamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylacetamidine !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1c]1c1c 5.0897 0.0000 0.0000 0.0000 0.0064 -0.0033 0.0000 0.0000 0.0224 0.0000 0.1083 0.0000 0.0000 0.1160 0.0000 0.0000 0.0000 0.0041 0.0000 0.0000 0.0052 0.0000 0.0000 0.0000 0.0096 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(5) AX1:C0.147774 AX2:C-0.005401 Kappa=1.007262;=1.050133;=1.050133;=1.050133;=1.050133;=1.050133; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-5H-pyrrol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-5H-pyrrol-2-amine !Degree of planarity (1 is planar): 0.623407. N1.5c[1.5n1c]1c1h 5.0051 0.0000 -0.0437 -0.0134 0.0071 -0.0291 0.0246 0.0089 0.0588 0.0315 0.1257 0.0003 0.0169 0.0760 0.0464 -0.0364 -0.0321 0.0113 0.0207 -0.0113 -0.0010 0.0047 0.0218 0.0108 -0.0043 0.0054 Symmetrie: 1 KS: Z:C(3) Y:C(1) AX1:C0.094431 AX2:C0.013177 Kappa=1.007252;=1.041837;=1.041837;=1.041837;=1.041837;=1.041837; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylacetamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylacetamidine !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1c]1h1h 4.7238 0.0000 0.0000 0.0000 0.0241 -0.0193 0.0000 0.0000 0.0328 0.0000 0.1170 0.0000 0.0000 0.1111 0.0000 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0153 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(7) AX1:C0.133432 AX2:H0.034443 Kappa=1.022095;=1.014575;=1.014575;=1.014575;=1.014575;=1.014575; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-sulfamoylethanimidamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-sulfamoylethanimidamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1c]1s[2o2o1n] 5.1838 0.0000 -0.0507 -0.0997 0.0000 -0.0364 0.0000 0.0000 0.0163 0.0506 0.0000 0.0111 -0.0294 0.0000 0.0000 0.0803 0.0104 0.0113 0.0000 0.0000 -0.0013 0.0052 0.0000 0.0000 0.0042 0.0106 Symmetrie: mz KS: X:C(2) Y:S(5) AX1:C0.165864 AX2:S0.072120 Kappa=0.996420;=1.033656;=1.033656;=1.033656;=1.033656;=1.033656; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylacetamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylacetamidine !Degree of planarity (1 is planar): 0.999998. N1.5c[1.5n1c]@6c1h 4.9141 0.0000 0.0088 0.0246 0.0000 0.0268 0.0000 0.0000 0.0051 -0.0123 0.0000 0.0284 -0.0018 0.0000 0.0000 0.1528 0.0239 0.0104 0.0000 0.0000 0.0103 -0.0032 0.0000 0.0000 0.0047 0.0010 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.145610 AX2:C0.016276 Kappa=1.013605;=1.017773;=1.017773;=1.017773;=1.017773;=1.017773; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-N-methylformamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-N-methylformamidine_cation !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1h]1c1h 4.9222 0.0000 0.0141 0.0079 0.0000 0.0079 0.0000 0.0000 0.0082 -0.0006 0.0000 0.0269 -0.0038 0.0000 0.0000 0.1569 0.0268 0.0102 0.0000 0.0000 0.0096 -0.0041 0.0000 0.0000 0.0085 0.0003 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.157953 AX2:C-0.001944 Kappa=1.010638;=1.018729;=1.018729;=1.018729;=1.018729;=1.018729; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-N-methylformamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-N-methylformamidine_cation !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5n1h]1h1h 4.7634 0.0000 0.0000 0.0000 0.0231 -0.0055 0.0000 0.0000 0.0191 0.0000 0.1217 0.0000 0.0000 0.1198 0.0000 0.0000 0.0000 -0.0124 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0000 0.0140 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(7) AX1:C0.149307 AX2:H0.031119 Kappa=1.016635;=0.987560;=0.987560;=0.987560;=0.987560;=0.987560; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/biguanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.945028. N1.5c[1.5n1h]1n1c 5.0380 0.0000 0.0072 -0.0238 0.0000 0.0411 0.0000 0.0000 0.0331 0.0198 0.0000 0.0328 -0.0199 0.0000 0.0000 0.1544 -0.0308 0.0135 0.0000 0.0000 0.0113 0.0051 0.0000 0.0000 0.0059 0.0134 Symmetrie: mz KS: X:C(2) Y:N(1) AX1:C0.146310 AX2:N0.069335 Kappa=1.006920;=1.035785;=1.035785;=1.035785;=1.035785;=1.035785; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbiguanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbiguanidinium !Degree of planarity (1 is planar): 0.998546. N1.5c[1.5n1n]1c1c 5.0558 0.0000 -0.0009 -0.0008 0.0000 0.0082 0.0000 0.0000 -0.0019 -0.0019 0.0000 0.0347 0.0018 0.0000 0.0000 0.1648 0.0074 0.0040 0.0000 0.0000 0.0094 -0.0012 0.0000 0.0000 0.0115 -0.0013 Symmetrie: mz KS: X:C(6) Y:C(9) AX1:C0.153643 AX2:C-0.015354 Kappa=1.005374;=0.970418;=0.970418;=0.970418;=0.970418;=0.970418; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbiguanidinium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbiguanidinium !Degree of planarity (1 is planar): 0.891827. N1.5c[1.5n1n]1h1h 4.7888 0.0000 0.0096 -0.0038 0.0000 0.0484 0.0000 0.0000 -0.0090 0.0025 0.0000 0.0099 -0.0087 0.0000 0.0000 0.1498 -0.0023 0.0112 0.0000 0.0000 0.0044 0.0032 0.0000 0.0000 -0.0005 0.0057 Symmetrie: mz KS: X:C(6) Y:H(11) AX1:C0.130058 AX2:H0.030970 Kappa=1.012670;=0.997444;=0.997444;=0.997444;=0.997444;=0.997444; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylamine_cation !Degree of planarity (1 is planar): 0.998309. N1.5c[1.5n1s]1c1h 4.8737 0.0000 0.0055 0.0068 0.0000 0.0295 0.0000 0.0000 -0.0011 -0.0014 0.0000 0.0229 -0.0034 0.0000 0.0000 0.1510 0.0176 0.0153 0.0000 0.0000 0.0061 -0.0057 0.0000 0.0000 0.0053 -0.0144 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.144715 AX2:C-0.001327 Kappa=1.008812;=1.012808;=1.012808;=1.012808;=1.012808;=1.012808; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylamine_cation !Degree of planarity (1 is planar): 0.997012. N1.5c[1.5n1s]1h1h 4.7436 0.0000 0.0125 -0.0025 0.0000 0.0399 0.0000 0.0000 -0.0034 0.0012 0.0000 0.0171 -0.0007 0.0000 0.0000 0.1473 -0.0009 0.0180 0.0000 0.0000 0.0067 -0.0009 0.0000 0.0000 -0.0054 -0.0024 Symmetrie: mz KS: X:C(2) Y:H(7) AX1:C0.137985 AX2:H0.031547 Kappa=1.011947;=1.026234;=1.026234;=1.026234;=1.026234;=1.026234; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-thiomethylaminphenyl/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-thiomethylaminphenyl !Degree of planarity (1 is planar): 0.999986. N1.5c[1.5n1s]@6c1h 4.8731 0.0000 0.0039 0.0194 0.0000 0.0417 0.0000 0.0000 -0.0012 -0.0205 0.0000 0.0256 -0.0029 0.0000 0.0000 0.1497 0.0215 0.0139 0.0000 0.0000 0.0090 -0.0040 0.0000 0.0000 0.0073 -0.0176 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.138969 AX2:C0.017182 Kappa=1.012689;=1.008086;=1.008086;=1.008086;=1.008086;=1.008086; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamidine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamidine_cation !Degree of planarity (1 is planar): 0.995979. N1.5c[1.5n@6c]1h1h 4.7588 0.0000 0.0000 0.0000 0.0203 -0.0169 0.0000 0.0000 0.0305 0.0000 0.1173 0.0000 0.0000 0.1130 0.0000 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0070 0.0000 0.0000 0.0000 0.0139 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:H(2) AX1:C0.139474 AX2:H0.031858 Kappa=1.017272;=1.018763;=1.018763;=1.018763;=1.018763;=1.018763; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(amino(hydroxy)methylene)cyclohexane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(amino(hydroxy)methylene)cyclohexane-1.3-dione !Degree of planarity (1 is planar): 0.999476. N1.5c[1.5o1.5c]1h1h 4.7899 0.0000 0.0000 0.0000 0.0177 -0.0127 0.0000 0.0000 0.0212 0.0000 0.1245 0.0000 0.0000 0.1132 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0000 0.0177 0.0000 Symmetrie: mm2 KS: Z:C(9) Y:H(18) AX1:C0.139873 AX2:H0.020164 Kappa=1.015223;=0.999110;=0.999110;=0.999110;=0.999110;=0.999110; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylurea !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1.5n]1c1h 5.0054 0.0000 0.0157 -0.0052 0.0000 0.0788 0.0000 0.0000 0.0018 -0.0028 0.0000 0.0134 0.0023 0.0000 0.0000 0.1326 0.0488 0.0176 0.0000 0.0000 0.0038 -0.0025 0.0000 0.0000 0.0036 -0.0199 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.089659 AX2:C0.012021 Kappa=1.006323;=1.062557;=1.062557;=1.062557;=1.062557;=1.062557; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylacetamide !Degree of planarity (1 is planar): 0.999998. N1.5c[1.5o1c]1c1c 5.1115 0.0000 0.0236 0.0027 0.0000 0.0652 0.0000 0.0000 0.0141 0.0037 0.0000 0.0248 -0.0027 0.0000 0.0000 0.1399 -0.0079 0.0081 0.0000 0.0000 0.0049 -0.0022 0.0000 0.0000 0.0004 0.0087 Symmetrie: mz KS: X:C(10) Y:C(6) AX1:C0.093881 AX2:C0.010466 Kappa=1.004042;=1.072311;=1.072311;=1.072311;=1.072311;=1.072311; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylacetamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1c]1c1h 4.9737 0.0000 0.0289 0.0041 0.0000 0.0622 0.0000 0.0000 0.0145 -0.0030 0.0000 0.0194 0.0051 0.0000 0.0000 0.1368 0.0431 0.0170 0.0000 0.0000 0.0061 -0.0007 0.0000 0.0000 -0.0017 -0.0113 Symmetrie: mz KS: X:C(2) Y:C(5) AX1:C0.098410 AX2:C0.014091 Kappa=1.006359;=1.045035;=1.045035;=1.045035;=1.045035;=1.045035; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1c]1h1h 4.8511 0.0000 -0.0221 -0.0315 0.0000 0.0561 0.0000 0.0000 -0.0013 0.0099 0.0000 -0.0054 -0.0167 0.0000 0.0000 0.1578 -0.0178 0.0207 0.0000 0.0000 -0.0056 0.0058 0.0000 0.0000 0.0005 0.0176 Symmetrie: mz KS: X:H(5) Y:H(4) AX1:H0.037292 AX2:H0.034147 Kappa=1.014030;=1.006277;=1.006277;=1.006277;=1.006277;=1.006277; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.845847. N1.5c[1.5o1c]1n1c 5.1100 0.0000 0.0254 -0.0208 0.0344 -0.0113 -0.0164 0.0321 0.0782 -0.0209 0.1135 -0.0087 -0.0114 0.1099 -0.0387 0.0182 -0.0334 0.0010 -0.0064 0.0217 -0.0035 -0.0002 -0.0090 0.0203 0.0124 -0.0030 Symmetrie: 1 KS: Z:C(2) Y:N(6) AX1:C0.095736 AX2:N0.060828 Kappa=1.003444;=1.070377;=1.070377;=1.070377;=1.070377;=1.070377; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetohydrazide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1c]1n1h 4.9675 0.0000 0.0381 -0.0169 0.0000 0.0745 0.0000 0.0000 0.0178 0.0247 0.0000 0.0260 -0.0178 0.0000 0.0000 0.1563 0.0024 0.0220 0.0000 0.0000 0.0049 -0.0009 0.0000 0.0000 -0.0168 -0.0129 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.099399 AX2:N0.076369 Kappa=1.008161;=1.075128;=1.075128;=1.075128;=1.075128;=1.075128; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-furan-3-yl-acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-furan-3-yl-acetamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1c]@5c1h 4.9539 0.0000 0.0257 0.0048 0.0000 0.0429 0.0000 0.0000 0.0119 -0.0089 0.0000 0.0193 -0.0008 0.0000 0.0000 0.1476 0.0261 0.0135 0.0000 0.0000 0.0032 -0.0097 0.0000 0.0000 -0.0090 -0.0177 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.090722 AX2:C0.065141 Kappa=1.011193;=1.043235;=1.043235;=1.043235;=1.043235;=1.043235; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylacetamide !Degree of planarity (1 is planar): 0.996216. N1.5c[1.5o1c]@6c1c 5.1099 0.0000 0.0194 -0.0004 0.0000 0.0669 0.0000 0.0000 0.0130 0.0001 0.0000 0.0235 0.0021 0.0000 0.0000 0.1369 0.0093 0.0128 0.0000 0.0000 0.0036 0.0033 0.0000 0.0000 -0.0058 0.0056 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.087225 AX2:C0.032950 Kappa=1.004922;=1.081848;=1.081848;=1.081848;=1.081848;=1.081848; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylacetamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1c]@6c1h 4.9415 0.0000 0.0216 0.0113 0.0000 0.0389 0.0000 0.0000 0.0132 -0.0119 0.0000 0.0161 0.0006 0.0000 0.0000 0.1473 0.0354 0.0147 0.0000 0.0000 0.0046 -0.0088 0.0000 0.0000 -0.0066 -0.0170 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.089805 AX2:C0.056374 Kappa=1.011732;=1.032805;=1.032805;=1.032805;=1.032805;=1.032805; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformamid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylformamid !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1h]1c1c 5.1055 0.0000 0.0000 0.0000 0.0263 -0.0134 0.0000 0.0000 0.0532 0.0000 0.1050 0.0000 0.0000 0.1085 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0086 0.0000 Symmetrie: mm2 KS: Z:C(10) Y:C(2) AX1:C0.105414 AX2:C0.016569 Kappa=1.004143;=1.073587;=1.073587;=1.073587;=1.073587;=1.073587; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-2-phenylpropan-2-yl-formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-2-phenylpropan-2-yl-formamide !Degree of planarity (1 is planar): 0.926764. N1.5c[1.5o1h]1c1h 4.9713 0.0000 0.0234 0.0074 -0.0174 0.0592 0.0111 0.0124 0.0179 0.0006 -0.0180 0.0107 -0.0061 -0.0106 0.0247 0.1390 0.0170 0.0102 -0.0001 0.0063 0.0018 0.0025 0.0154 0.0012 -0.0066 -0.0155 Symmetrie: 1 KS: X:C(5) Y:C(2) AX1:C0.106681 AX2:C-0.011873 Kappa=1.008642;=1.038211;=1.038211;=1.038211;=1.038211;=1.038211; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylformohydrazide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1h]1n1c 5.1059 0.0000 0.0394 -0.0169 0.0000 0.0725 0.0000 0.0000 0.0279 0.0304 0.0000 0.0302 -0.0164 0.0000 0.0000 0.1528 -0.0069 0.0161 0.0000 0.0000 0.0073 0.0062 0.0000 0.0000 -0.0014 0.0201 Symmetrie: mz KS: X:C(2) Y:N(5) AX1:C0.106943 AX2:N0.068461 Kappa=1.003783;=1.089776;=1.089776;=1.089776;=1.089776;=1.089776; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylurea !Degree of planarity (1 is planar): 0.983519. N1.5c[1.5o1n]1c1c 5.0960 0.0000 0.0000 0.0000 -0.0102 0.0783 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0000 0.0000 0.1271 0.0076 0.0113 0.0000 0.0000 0.0000 0.0000 0.0050 0.0025 0.0000 0.0000 Symmetrie: 3 KS: X:C(10) Y:C(6) AX1:C0.091059 AX2:C0.013823 Kappa=1.004087;=1.118044;=1.118044;=1.118044;=1.118044;=1.118044; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylurea !Degree of planarity (1 is planar): 0.712726. N1.5c[1.5o1n]1c1h 4.9983 0.0000 0.0105 -0.0030 0.0365 0.0665 -0.0194 -0.0283 0.0005 0.0030 0.0290 -0.0024 -0.0279 0.0159 -0.0407 0.1334 -0.0015 0.0042 -0.0032 -0.0076 -0.0065 0.0101 -0.0282 -0.0034 -0.0035 -0.0080 Symmetrie: 1 KS: X:C(2) Y:C(4) AX1:C0.090347 AX2:C0.010991 Kappa=1.007243;=1.054450;=1.054450;=1.054450;=1.054450;=1.054450; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-acetylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-acetylurea !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1n]1h1h 4.8112 0.0000 -0.0140 -0.0197 0.0000 0.0669 0.0000 0.0000 0.0052 0.0017 0.0000 -0.0046 -0.0130 0.0000 0.0000 0.1534 -0.0146 0.0190 0.0000 0.0000 -0.0051 0.0062 0.0000 0.0000 0.0107 0.0157 Symmetrie: mz KS: X:H(8) Y:H(9) AX1:H0.040273 AX2:H0.036142 Kappa=1.014793;=0.995865;=0.995865;=0.995865;=0.995865;=0.995865; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylaminoformate/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylaminoformate !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o1o]1c1c 5.0730 0.0000 0.0000 0.0000 0.0089 -0.0320 0.0000 0.0000 0.0599 0.0010 0.0958 0.0000 0.0000 0.0965 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0029 0.0004 0.0000 0.0000 0.0079 -0.0003 Symmetrie: 2z KS: Z:C(10) Y:C(6) AX1:C0.108655 AX2:C0.011729 Kappa=1.005267;=1.124047;=1.124047;=1.124047;=1.124047;=1.124047; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylcyclopropanecarboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylcyclopropanecarboxamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o@3c]1c1h 5.0084 0.0000 0.0301 0.0087 0.0000 0.0563 0.0000 0.0000 0.0151 0.0016 0.0000 0.0169 -0.0060 0.0000 0.0000 0.1546 0.0106 0.0156 0.0000 0.0000 0.0047 -0.0040 0.0000 0.0000 -0.0017 0.0032 Symmetrie: mz KS: X:C(2) Y:O(1) AX1:C0.103174 Kappa=1.007258;=1.036496;=1.036496;=1.036496;=1.036496;=1.036496; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o@3c]1h1h 4.8572 0.0000 0.0388 0.0019 0.0000 0.0585 0.0000 0.0000 0.0107 0.0019 0.0000 0.0161 -0.0036 0.0000 0.0000 0.1626 -0.0061 0.0196 0.0000 0.0000 0.0090 -0.0019 0.0000 0.0000 -0.0197 0.0067 Symmetrie: mz KS: X:C(4) Y:O(5) AX1:C0.099283 Kappa=1.013943;=0.984471;=0.984471;=0.984471;=0.984471;=0.984471; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylcyclopropanecarboxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylcyclopropanecarboxide !Degree of planarity (1 is planar): 0.999819. N1.5c[1.5o@3c]@6c1h 4.9573 0.0000 -0.0009 0.0072 0.0235 -0.0201 0.0058 -0.0098 0.0554 0.0037 0.1124 0.0048 0.0425 0.0988 0.0027 0.0017 0.0148 0.0004 -0.0001 -0.0152 -0.0051 -0.0009 -0.0008 -0.0070 0.0074 -0.0009 Symmetrie: 1 KS: Z:C(9) Y:C(4) AX1:C0.084745 AX2:C0.052135 Kappa=1.009118;=1.037512;=1.037512;=1.037512;=1.037512;=1.037512; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-3-carboxamide !Degree of planarity (1 is planar): 0.996785. N1.5c[1.5o@5c]1c1h 4.9848 0.0000 -0.0124 0.0195 0.0000 0.0627 0.0000 0.0000 -0.0021 -0.0120 0.0000 -0.0083 0.0116 0.0000 0.0000 0.1393 0.0316 0.0159 0.0000 0.0000 -0.0015 -0.0050 0.0000 0.0000 0.0042 -0.0064 Symmetrie: mz KS: X:C(10) Y:C(3) AX2:C0.098166 AX1:C0.014983 Kappa=1.006555;=1.068160;=1.068160;=1.068160;=1.068160;=1.068160; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carboxamide !Degree of planarity (1 is planar): 0.936497. N1.5c[1.5o@5c]1h1h 4.8161 0.0000 0.0373 0.0000 0.0174 0.0602 -0.0090 0.0000 0.0106 0.0000 0.0172 0.0132 0.0000 0.0100 0.0000 0.1572 0.0000 0.0164 -0.0021 0.0000 0.0067 0.0000 -0.0135 0.0000 -0.0178 0.0000 Symmetrie: my KS: X:C(2) Y:C(4) AX1:C0.098268 Kappa=1.015577;=0.985319;=0.985319;=0.985319;=0.985319;=0.985319; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:31 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbenzamide !Degree of planarity (1 is planar): 0.902536. N1.5c[1.5o@6c]1c1c 5.1183 0.0000 0.0216 -0.0053 -0.0158 0.0590 0.0108 0.0123 0.0149 -0.0019 -0.0245 0.0171 -0.0069 -0.0105 0.0333 0.1409 0.0099 0.0079 0.0001 0.0059 0.0023 0.0048 0.0148 0.0018 0.0027 -0.0085 Symmetrie: 1 KS: X:C(4) Y:C(1) AX1:C0.093879 AX2:C0.010390 Kappa=1.003902;=1.059468;=1.059468;=1.059468;=1.059468;=1.059468; !!!Here ends Entry from Mon Jan 22 16:33:31 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5o@6c]1c1h 4.9702 0.0000 0.0259 0.0082 0.0000 0.0558 0.0000 0.0000 0.0104 -0.0009 0.0000 0.0203 -0.0039 0.0000 0.0000 0.1478 0.0099 0.0156 0.0000 0.0000 0.0063 -0.0078 0.0000 0.0000 -0.0061 -0.0153 Symmetrie: mz KS: X:C(7) Y:C(10) AX1:C0.102274 AX2:C0.013818 Kappa=1.010248;=1.032045;=1.032045;=1.032045;=1.032045;=1.032045; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamide !Degree of planarity (1 is planar): 0.778709. N1.5c[1.5o@6c]1h1h 4.9066 0.0000 0.0260 0.0004 0.0000 0.0521 0.0000 0.0000 0.0072 0.0063 0.0000 0.0077 -0.0108 0.0000 0.0000 0.1505 -0.0092 0.0128 0.0000 0.0000 0.0025 0.0022 0.0000 0.0000 -0.0060 0.0131 Symmetrie: mz KS: X:C(2) Y:O(1) AX1:C0.095787 Kappa=1.010651;=1.021866;=1.021866;=1.021866;=1.021866;=1.021866; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzohydrazide !Degree of planarity (1 is planar): 0.735097. N1.5c[1.5o@6c]1n1c 5.0907 0.0000 0.0301 -0.0279 0.0264 -0.0149 -0.0190 0.0291 0.0729 -0.0273 0.1085 -0.0117 -0.0187 0.0970 -0.0439 0.0188 -0.0439 -0.0002 -0.0100 0.0038 -0.0022 -0.0039 -0.0127 0.0140 0.0078 -0.0023 Symmetrie: 1 KS: Z:C(1) Y:N(15) AX1:C0.092849 AX2:N0.058399 Kappa=1.004580;=1.089199;=1.089199;=1.089199;=1.089199;=1.089199; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzoic_acid-azo-ester/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzoic_acid-azo-ester !Degree of planarity (1 is planar): 0.676016. N1.5c[1.5o@6c]1n1h 4.9683 0.0000 -0.0365 0.0133 -0.0358 0.0671 0.0145 0.0354 -0.0348 0.0001 -0.0225 -0.0424 -0.0175 -0.0337 0.0338 0.1443 0.0104 0.0100 0.0007 0.0027 -0.0104 0.0087 0.0243 -0.0029 0.0033 -0.0061 Symmetrie: 1 KS: X:N(10) Y:C(7) AX2:C0.093330 AX1:N0.070535 Kappa=1.007671;=1.054697;=1.054697;=1.054697;=1.054697;=1.054697; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylbenzamide !Degree of planarity (1 is planar): 0.991362. N1.5c[1.5o@6c]@6c1h 4.9538 0.0000 0.0215 0.0127 0.0000 0.0370 0.0000 0.0000 0.0159 -0.0088 0.0000 0.0148 -0.0004 0.0000 0.0000 0.1476 0.0352 0.0117 0.0000 0.0000 0.0047 -0.0062 0.0000 0.0000 0.0011 -0.0019 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.090713 AX2:C0.058116 Kappa=1.010688;=1.046134;=1.046134;=1.046134;=1.046134;=1.046134; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylthiourea !Degree of planarity (1 is planar): 0.999998. N1.5c[1.5s1.5n]1c1c 5.0487 0.0000 0.0000 0.0000 0.0078 -0.0238 0.0000 0.0000 0.0566 0.0000 0.1069 0.0000 0.0000 0.1032 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0000 0.0116 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(5) AX1:C0.108415 AX2:C0.008445 Kappa=1.004278;=1.074557;=1.074557;=1.074557;=1.074557;=1.074557; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1.3-trimethylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.3-trimethylthiourea !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1.5n]1c1h 4.9200 0.0000 0.0120 0.0101 0.0000 0.0613 0.0000 0.0000 0.0058 -0.0028 0.0000 0.0118 -0.0031 0.0000 0.0000 0.1435 0.0110 0.0158 0.0000 0.0000 0.0037 -0.0034 0.0000 0.0000 -0.0039 -0.0006 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.105197 AX2:C0.012181 Kappa=1.008967;=1.058751;=1.058751;=1.058751;=1.058751;=1.058751; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiourea !Degree of planarity (1 is planar): 0.708694. N1.5c[1.5s1.5n]1h1h 4.7423 0.0000 0.0150 -0.0377 0.0000 -0.0341 0.0000 0.0000 -0.0545 0.0191 0.0000 -0.1389 0.0346 0.0000 0.0000 0.0346 0.0115 -0.0030 0.0000 0.0000 0.0126 -0.0265 0.0000 0.0000 0.0078 0.0055 Symmetrie: mz KS: X:C(2) Y:DUM1 AX1:C0.103774 Kappa=1.014184;=1.015484;=1.015484;=1.015484;=1.015484;=1.015484; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylethanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1c]1c1c 5.0572 0.0000 0.0000 0.0000 0.0187 -0.0028 0.0000 0.0000 0.0442 0.0000 0.1185 0.0000 0.0000 0.1176 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0000 0.0102 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(6) AX1:C0.117082 AX2:C0.005970 Kappa=1.003300;=1.022751;=1.022751;=1.022751;=1.022751;=1.022751; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylethanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1c]1c1h 4.9286 0.0000 0.0179 0.0121 0.0000 0.0443 0.0000 0.0000 0.0019 0.0139 0.0000 0.0140 0.0114 0.0000 0.0000 -0.0425 0.1481 0.0169 0.0000 0.0000 0.0077 0.0033 0.0000 0.0000 0.0159 0.0112 Symmetrie: mz KS: X:S(1) Y:C(2) AX2:C0.118730 Kappa=1.007105;=1.024225;=1.024225;=1.024225;=1.024225;=1.024225; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1c]1h1h 4.7702 0.0000 0.0000 0.0000 0.0290 -0.0145 0.0000 0.0000 0.0440 0.0000 0.1253 0.0000 0.0000 0.1121 0.0000 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0159 0.0000 0.0000 0.0000 0.0156 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(8) AX1:C0.117795 AX2:H0.033987 Kappa=1.013280;=1.007699;=1.007699;=1.007699;=1.007699;=1.007699; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylethanethioamide !Degree of planarity (1 is planar): 0.982822. N1.5c[1.5s1c]@6c1c 5.0695 0.0000 0.0162 0.0062 0.0000 0.0493 0.0000 0.0000 0.0167 -0.0075 0.0000 0.0218 -0.0075 0.0000 0.0000 0.1532 -0.0005 0.0118 0.0000 0.0000 0.0052 0.0024 0.0000 0.0000 -0.0018 0.0142 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.109491 AX2:C0.023313 Kappa=1.004106;=1.032330;=1.032330;=1.032330;=1.032330;=1.032330; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylmethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylmethanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1h]1c1c 5.0407 0.0000 0.0000 0.0000 0.0190 0.0004 0.0000 0.0000 0.0358 0.0000 0.1145 0.0000 0.0000 0.1170 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0000 0.0122 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(4) AX1:C0.123552 AX2:C0.010921 Kappa=1.003933;=1.025623;=1.025623;=1.025623;=1.025623;=1.025623; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylmethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylmethanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1h]1c1h 4.9107 0.0000 0.0224 0.0049 0.0000 0.0368 0.0000 0.0000 0.0151 0.0010 0.0000 0.0198 0.0025 0.0000 0.0000 0.1466 0.0162 0.0158 0.0000 0.0000 0.0070 -0.0050 0.0000 0.0000 -0.0040 -0.0170 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.127326 AX2:C0.012417 Kappa=1.006684;=1.038893;=1.038893;=1.038893;=1.038893;=1.038893; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethioamide !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1h]1h1h 4.7650 0.0000 0.0000 0.0000 0.0277 -0.0096 0.0000 0.0000 0.0368 0.0000 0.1220 0.0000 0.0000 0.1097 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0176 0.0000 0.0000 0.0000 0.0162 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(5) AX1:C0.123451 AX2:H0.032304 Kappa=1.013021;=1.021762;=1.021762;=1.021762;=1.021762;=1.021762; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-formylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-formylthiourea !Degree of planarity (1 is planar): 0.872258. N1.5c[1.5s1n]1h1h 4.7006 0.0000 0.0172 -0.0219 0.0000 -0.0279 0.0000 0.0000 -0.0469 0.0129 0.0000 -0.1247 0.0199 0.0000 0.0000 0.0347 0.0052 -0.0062 0.0000 0.0000 0.0116 -0.0150 0.0000 0.0000 0.0078 0.0053 Symmetrie: mz KS: X:C(2) Y:DUM1 AX1:C0.113512 Kappa=1.014649;=1.031637;=1.031637;=1.031637;=1.031637;=1.031637; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbamathionic_O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbamathionic_O-acid !Degree of planarity (1 is planar): 1.000000. N1.5c[1.5s1o]1h1h 4.7674 0.0000 0.0195 -0.0040 0.0000 0.0617 0.0000 0.0000 0.0004 0.0075 0.0000 0.0113 0.0029 0.0000 0.0000 0.1412 0.0107 0.0212 0.0000 0.0000 0.0061 0.0011 0.0000 0.0000 -0.0166 -0.0012 Symmetrie: mz KS: X:C(2) Y:H(6) AX1:C0.110217 AX2:H0.034116 Kappa=1.012747;=1.045705;=1.045705;=1.045705;=1.045705;=1.045705; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzothioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothioamide !Degree of planarity (1 is planar): 0.926070. N1.5c[1.5s@6c]1h1h 4.7920 0.0000 0.0237 0.0015 0.0000 0.0425 0.0000 0.0000 0.0072 -0.0002 0.0000 0.0118 -0.0068 0.0000 0.0000 0.1543 -0.0036 0.0173 0.0000 0.0000 0.0065 0.0021 0.0000 0.0000 -0.0113 0.0088 Symmetrie: mz KS: X:C(2) Y:S(1) AX1:C0.114766 Kappa=1.012855;=1.012014;=1.012014;=1.012014;=1.012014;=1.012014; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethaniminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethaniminium_cation !Degree of planarity (1 is planar): 1.000000. N1.5c[1c1h]1h1h 4.7662 0.0000 0.0000 0.0000 0.0411 0.0443 0.0000 0.0000 -0.0319 0.0000 0.1297 0.0000 0.0000 0.1502 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0177 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:H(2) AX1:C0.180055 AX2:H0.024509 Kappa=1.016175;=0.952890;=0.952890;=0.952890;=0.952890;=0.952890; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyrrolidine-2-ylidene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyrrolidine-2-ylidene_cation !Degree of planarity (1 is planar): 0.986736. N1.5c[1c1h]@6c1c 5.1406 0.0000 0.0432 -0.0037 0.0000 -0.1033 0.0000 0.0000 0.0337 -0.0223 0.0000 0.0437 -0.0031 0.0000 0.0000 0.2391 0.0484 0.0075 0.0000 0.0000 0.0144 0.0008 0.0000 0.0000 0.0206 -0.0201 Symmetrie: mz KS: X:C(8) Y:C(2) AX1:C0.177712 AX2:C0.027547 Kappa=1.000998;=0.843240;=0.843240;=0.843240;=0.843240;=0.843240; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylpyrrolidine-2-ylidene_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylpyrrolidine-2-ylidene_cation !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylguanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylguanidine !Degree of planarity (1 is planar): 1.000000. N1.5c[1n1n]1h 5.0540 0.0000 -0.0419 0.1112 0.0000 -0.0492 0.0000 0.0000 -0.0019 -0.0551 0.0000 -0.0012 0.0379 0.0000 0.0000 0.0958 0.0148 0.0160 0.0000 0.0000 0.0068 -0.0061 0.0000 0.0000 0.0273 -0.0258 Symmetrie: mz KS: X:C(7) Y:H(2) AX1:C0.183019 Kappa=1.001593;=0.987940;=0.987940;=0.987940;=0.987940;=0.987940; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-N.N-dimethyl-N-phenylfuran-3-carboxamidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-N.N-dimethyl-N-phenylfuran-3-carboxamidine !Degree of planarity (1 is planar): 1.000000. N1.5c[1n@5c]@6c 5.1630 0.0000 -0.0271 -0.0841 0.0000 -0.0811 0.0000 0.0000 -0.0117 0.0466 0.0000 0.0071 -0.0390 0.0000 0.0000 0.0998 0.0075 0.0044 0.0000 0.0000 0.0079 0.0017 0.0000 0.0000 0.0138 0.0289 Symmetrie: mz KS: X:C(4) Y:C(11) AX1:C0.179569 AX2:C0.067078 Kappa=1.001034;=1.025782;=1.025782;=1.025782;=1.025782;=1.025782; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-2-(isothiazol-5(2H)-ylidene)acetaldehyde !Degree of planarity (1 is planar): 0.394195. N1.5c[2c1h]1s[1c]1h 5.0738 0.0000 0.0519 -0.0048 -0.0082 -0.0585 -0.0168 0.0162 0.0218 -0.0335 0.1187 0.0064 -0.0128 0.0427 -0.0458 0.0301 -0.0474 0.0173 -0.0163 -0.0019 0.0052 0.0013 -0.0158 0.0142 -0.0038 0.0055 Symmetrie: 1 KS: Z:S(5) Y:C(7) AX2:C0.089180 AX1:S-0.015727 Kappa=0.999102;=1.078176;=1.078176;=1.078176;=1.078176;=1.078176; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformimidoamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylformimidoamine !Degree of planarity (1 is planar): 0.889300. N1.5c[2n1h]1c1c 5.0830 0.0000 0.0127 -0.0227 0.0000 -0.0446 0.0000 0.0000 -0.0480 0.0129 0.0000 -0.1292 0.0215 0.0000 0.0000 0.0256 0.0130 -0.0059 0.0000 0.0000 0.0123 -0.0117 0.0000 0.0000 0.0014 0.0061 Symmetrie: mz KS: X:C(2) Z:C(4) AX1:C0.100827 AX2:C0.018045 Kappa=1.005051;=1.091438;=1.091438;=1.091438;=1.091438;=1.091438; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-imidomethylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-imidomethylamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2n1h]1c1h 4.9883 0.0000 -0.0053 0.0180 0.0000 0.0608 0.0000 0.0000 -0.0068 -0.0074 0.0000 -0.0102 0.0083 0.0000 0.0000 0.1527 0.0046 0.0147 0.0000 0.0000 0.0022 -0.0083 0.0000 0.0000 0.0022 -0.0180 Symmetrie: mz KS: X:C(3) Y:C(2) AX2:C0.105790 AX1:C0.014485 Kappa=1.009552;=1.033669;=1.033669;=1.033669;=1.033669;=1.033669; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/iminoaminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: iminoaminomethane !Degree of planarity (1 is planar): 0.702508. N1.5c[2n1h]1h1h 4.8180 0.0000 0.0402 -0.0136 0.0251 -0.0269 -0.0210 0.0056 0.0529 -0.0305 0.1250 -0.0024 0.0009 0.0843 -0.0432 0.0282 -0.0284 -0.0074 -0.0161 0.0013 -0.0144 0.0063 -0.0191 0.0160 0.0041 -0.0056 Symmetrie: 1 KS: Z:C(2) Y:H(6) AX1:C0.089491 AX2:H0.033534 Kappa=1.014923;=1.009471;=1.009471;=1.009471;=1.009471;=1.009471; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-methylthiomethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-methylthiomethylamine !Degree of planarity (1 is planar): 0.767247. N1.5c[2n1s]1c1h 4.9277 0.0000 -0.0038 0.0055 0.0350 0.0624 -0.0158 -0.0278 -0.0034 0.0024 0.0244 -0.0212 -0.0152 0.0236 -0.0314 0.1393 0.0026 0.0107 -0.0026 -0.0070 -0.0019 0.0063 -0.0211 0.0014 -0.0021 -0.0058 Symmetrie: 1 KS: X:C(5) Y:C(2) AX2:C0.099916 AX1:C0.011091 Kappa=1.007314;=1.032040;=1.032040;=1.032040;=1.032040;=1.032040; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-amino-thiomethylaminphenyl_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-amino-thiomethylaminphenyl_cation !Degree of planarity (1 is planar): 0.997652. N1.5c[2n1s]@6c1h 4.8913 0.0000 0.0042 0.0096 0.0000 0.0481 0.0000 0.0000 0.0084 -0.0090 0.0000 -0.0075 0.0068 0.0000 0.0000 0.1442 0.0388 0.0146 0.0000 0.0000 0.0050 -0.0048 0.0000 0.0000 -0.0010 -0.0034 Symmetrie: mz KS: X:C(5) Y:C(2) AX2:C0.093021 AX1:C0.057834 Kappa=1.009266;=1.049335;=1.049335;=1.049335;=1.049335;=1.049335; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylazetidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylazetidin-2-one !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1c]1c1c 5.1246 0.0000 0.0379 -0.0109 0.0000 0.0561 0.0000 0.0000 0.0172 -0.0213 0.0000 0.0231 -0.0017 0.0000 0.0000 0.1173 0.0903 0.0125 0.0000 0.0000 0.0057 -0.0015 0.0000 0.0000 0.0200 -0.0010 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.094458 AX2:C0.024732 Kappa=1.003947;=1.045685;=1.045685;=1.045685;=1.045685;=1.045685; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azetidin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azetidin-2-one !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1c]1c1h 5.0316 0.0000 0.0412 0.0156 0.0000 0.0580 0.0000 0.0000 0.0146 0.0226 0.0000 0.0176 -0.0004 0.0000 0.0000 0.1213 -0.0892 0.0162 0.0000 0.0000 0.0046 -0.0037 0.0000 0.0000 0.0077 -0.0023 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.092237 AX2:C-0.004127 Kappa=1.005234;=1.030007;=1.030007;=1.030007;=1.030007;=1.030007; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoacetamide !Degree of planarity (1 is planar): 0.995759. N1.5c[2o1c]1p[1h1h]1h 5.1470 0.0000 0.0101 0.0332 0.0000 0.0443 0.0000 0.0000 0.0046 -0.0100 0.0000 0.0061 0.0085 0.0000 0.0000 0.1521 0.0130 0.0151 0.0000 0.0000 -0.0011 -0.0122 0.0000 0.0000 0.0042 -0.0130 Symmetrie: mz KS: X:C(3) Y:O(4) AX1:C0.088068 Kappa=0.994658;=0.987442;=0.987442;=0.987442;=0.987442;=0.987442; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-oxooxazolidine-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-oxooxazolidine-3-carbaldehyde !Degree of planarity (1 is planar): 0.987138. N1.5c[2o1h]1c1c 5.0814 0.0000 0.0128 0.0044 0.0000 0.0362 0.0000 0.0000 0.0211 -0.0030 0.0000 0.0082 0.0122 0.0000 0.0000 0.1319 -0.0031 0.0135 0.0000 0.0000 0.0021 0.0025 0.0000 0.0000 -0.0074 -0.0016 Symmetrie: mz KS: X:C(7) Y:C(2) AX1:C0.085272 AX2:C0.064016 Kappa=1.006043;=1.092652;=1.092652;=1.092652;=1.092652;=1.092652; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylformamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1h]1c1h 5.0125 0.0000 0.0302 0.0056 0.0000 0.0490 0.0000 0.0000 0.0152 -0.0005 0.0000 0.0222 -0.0040 0.0000 0.0000 0.1495 0.0235 0.0161 0.0000 0.0000 0.0071 -0.0046 0.0000 0.0000 -0.0008 -0.0024 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.107326 AX2:C0.011789 Kappa=1.006790;=1.049050;=1.049050;=1.049050;=1.049050;=1.049050; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1h]1h1h 4.8542 0.0000 0.0000 0.0000 0.0394 -0.0157 0.0000 0.0000 0.0484 0.0000 0.1251 0.0000 0.0000 0.1136 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 0.0162 0.0000 Symmetrie: 2z KS: Z:C(1) Y:H(5) AX1:C0.106760 AX2:H0.033301 Kappa=1.012963;=1.011527;=1.011527;=1.011527;=1.011527;=1.011527; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formohydrazide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1h]1n1h 5.0012 0.0000 0.0491 -0.0231 0.0000 0.0844 0.0000 0.0000 0.0346 0.0215 0.0000 0.0274 -0.0108 0.0000 0.0000 0.1755 0.0038 0.0237 0.0000 0.0000 0.0100 0.0002 0.0000 0.0000 0.0013 -0.0193 Symmetrie: mz KS: X:C(3) Y:N(1) AX1:C0.102021 AX2:N0.081323 Kappa=1.005916;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoformamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1h]1p[1h1h]1h 5.0241 0.0000 0.0154 -0.0187 0.0000 0.0398 0.0000 0.0000 0.0077 0.0080 0.0000 0.0060 -0.0236 0.0000 0.0000 0.1247 -0.0168 0.0110 0.0000 0.0000 -0.0026 0.0115 0.0000 0.0000 0.0080 0.0245 Symmetrie: mz KS: X:C(3) Y:O(4) AX1:C0.091689 Kappa=1.001475;=1.068590;=1.068590;=1.068590;=1.068590;=1.068590; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-furan-3-yl-formamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-furan-3-yl-formamide !Degree of planarity (1 is planar): 0.995770. N1.5c[2o1h]@5c1h 4.9718 0.0000 0.0299 0.0030 0.0000 0.0416 0.0000 0.0000 0.0139 -0.0089 0.0000 0.0176 0.0048 0.0000 0.0000 0.1470 0.0211 0.0105 0.0000 0.0000 0.0034 -0.0053 0.0000 0.0000 0.0011 -0.0218 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.099059 AX2:C0.066216 Kappa=1.009218;=1.049091;=1.049091;=1.049091;=1.049091;=1.049091; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylcarbonylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylcarbonylamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1o]1c1h 4.9713 0.0000 0.0105 0.0078 0.0000 0.0659 0.0000 0.0000 0.0012 -0.0007 0.0000 0.0176 -0.0017 0.0000 0.0000 0.1403 0.0148 0.0165 0.0000 0.0000 0.0066 -0.0025 0.0000 0.0000 -0.0125 -0.0088 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.111910 AX2:C0.015049 Kappa=1.007102;=1.059608;=1.059608;=1.059608;=1.059608;=1.059608; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carboxylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carboxylamide !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1o]1h1h 4.7875 0.0000 0.0200 -0.0023 0.0000 0.0691 0.0000 0.0000 -0.0025 -0.0017 0.0000 0.0116 0.0010 0.0000 0.0000 0.1442 0.0049 0.0218 0.0000 0.0000 0.0048 0.0002 0.0000 0.0000 -0.0147 -0.0063 Symmetrie: mz KS: X:C(2) Y:H(6) AX1:C0.109514 AX2:H0.037278 Kappa=1.014542;=1.030619;=1.030619;=1.030619;=1.030619;=1.030619; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylcarbamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylcarbamic_acid !Degree of planarity (1 is planar): 1.000000. N1.5c[2o1o]@6c1h 4.9271 0.0000 0.0055 0.0111 0.0000 0.0479 0.0000 0.0000 0.0046 -0.0088 0.0000 0.0122 0.0015 0.0000 0.0000 0.1343 0.0308 0.0140 0.0000 0.0000 0.0040 -0.0034 0.0000 0.0000 -0.0060 0.0010 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.102278 AX2:C0.057426 Kappa=1.010795;=1.098542;=1.098542;=1.098542;=1.098542;=1.098542; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ethynyl-N-phenylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-ethynyl-N-phenylbenzenamine !Degree of planarity (1 is planar): 0.999999. N1.5c[3c]@6c@6c 5.0695 0.0000 0.0000 0.0000 -0.0098 -0.0364 0.0000 0.0000 0.0598 0.0000 0.1242 0.0000 0.0000 0.0968 0.0000 0.0000 0.0000 -0.0128 0.0000 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0037 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(10) AX1:C0.121559 AX2:C0.036286 Kappa=1.008890;=1.079752;=1.079752;=1.079752;=1.079752;=1.079752; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-methyl-cyano-guanidine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-methyl-cyano-guanidine !Degree of planarity (1 is planar): 1.000000. N1.5c[3n]1.5c[1.5n1.5n] 5.1452 0.0000 -0.0451 -0.0955 0.0000 -0.0211 0.0000 0.0000 -0.0292 0.0363 0.0000 -0.0066 -0.0296 0.0000 0.0000 0.0867 -0.0147 0.0028 0.0000 0.0000 0.0007 -0.0082 0.0000 0.0000 0.0213 0.0097 Symmetrie: mz KS: X:C(1) Y:C(9) AX1:C0.148813 AX2:C0.145553 Kappa=1.002694;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dicyanamide_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dicyanamide_anion !Degree of planarity (1 is planar): 1.000000. N1.5c[3n]1.5c[3n] 5.2565 0.0000 -0.0379 -0.0703 0.0000 0.0167 0.0000 0.0000 -0.0062 0.0093 0.0000 -0.0119 -0.0223 0.0000 0.0000 0.0948 0.0091 0.0031 0.0000 0.0000 0.0028 -0.0042 0.0000 0.0000 0.0105 0.0253 Symmetrie: mz KS: X:C(4) Y:C(5) AX1:C0.158480 AX2:C0.158454 Kappa=0.997807;=1.063359;=1.063359;=1.063359;=1.063359;=1.063359; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyanamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyanamide !Degree of planarity (1 is planar): 0.999512. N1.5c[3n]1h1h 4.7835 0.0000 0.0000 0.0000 0.0119 -0.0450 0.0000 0.0000 0.0876 0.0000 0.1246 0.0000 0.0000 0.1076 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0000 0.0089 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(4) AX1:C0.137945 AX2:H0.036461 Kappa=1.021477;=0.989144;=0.989144;=0.989144;=0.989144;=0.989144; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/6-methylaminoethylidene-cyclohexa-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 6-methylaminoethylidene-cyclohexa-2.4-dienone !Degree of planarity (1 is planar): 1.000000. N1.5c[@6c1c]1c1h 4.9610 0.0000 0.0092 -0.0248 0.0000 -0.0175 0.0000 0.0000 0.0033 0.0291 0.0000 0.0210 -0.0060 0.0000 0.0000 0.1591 0.0281 0.0125 0.0000 0.0000 0.0107 -0.0021 0.0000 0.0000 0.0072 0.0019 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.142229 AX2:C0.016718 Kappa=1.007742;=0.980359;=0.980359;=0.980359;=0.980359;=0.980359; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-1-aminoethylidene-3H-chromene-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-aminoethylidene-3H-chromene-2.4-dione !Degree of planarity (1 is planar): 1.000000. N1.5c[@6c1c]1h1h 4.1320 0.0000 -0.0004 -0.0741 0.0000 -0.0984 0.0000 0.0000 0.0549 0.0000 0.0000 -0.0004 -0.0006 0.0000 0.0000 0.0006 0.0105 0.0430 0.0000 0.0000 0.0297 -0.0001 0.0000 0.0000 -0.0085 -0.0002 Symmetrie: mz KS: Z:H(24) Y:H(23) AX1:H0.035334 AX2:H0.013524 Kappa=1.039850;=0.691727;=0.691727;=0.691727;=0.691727;=0.691727; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(iminomethyl)phenolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(iminomethyl)phenolate_anion !Degree of planarity (1 is planar): 1.000000. N1.5c[@6c1h]1h 5.0441 0.0000 -0.0817 -0.0682 0.0000 -0.1370 0.0000 0.0000 -0.0279 0.0453 0.0000 -0.0463 -0.0136 0.0000 0.0000 0.0921 -0.0454 0.0095 0.0000 0.0000 -0.0146 -0.0019 0.0000 0.0000 0.0406 0.0127 Symmetrie: mz KS: X:H(15) Y:C(8) AX2:C0.181666 AX1:H0.014272 Kappa=1.001649;=0.987508;=0.987508;=0.987508;=0.987508;=0.987508; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-3-(amino(phenyl)methylene)indolin-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-3-(amino(phenyl)methylene)indolin-2-one !Degree of planarity (1 is planar): 0.900274. N1.5c[@6c@5c]1h1h 4.8056 0.0000 0.0231 -0.0036 0.0201 0.0512 -0.0144 -0.0059 0.0069 -0.0010 0.0184 0.0070 -0.0120 0.0131 -0.0289 0.1560 0.0037 0.0110 -0.0023 -0.0082 0.0077 0.0053 -0.0161 0.0021 -0.0199 0.0040 Symmetrie: 1 KS: X:C(2) Y:H(26) AX1:C0.104556 AX2:H0.036526 Kappa=1.016905;=0.993784;=0.993784;=0.993784;=0.993784;=0.993784; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(cyclopenta-2.4-dien-1-ylidene(phenyl)methyl)aniline !Degree of planarity (1 is planar): 0.977755. N1.5c[@6c@5c]@6c1h 4.9316 0.0000 0.0102 0.0146 0.0000 0.0564 0.0000 0.0000 0.0137 -0.0090 0.0000 0.0076 -0.0019 0.0000 0.0000 0.1418 0.0434 0.0056 0.0000 0.0000 0.0047 -0.0041 0.0000 0.0000 -0.0073 -0.0010 Symmetrie: mz KS: X:C(13) Y:C(1) AX1:C0.088414 AX2:C0.053738 Kappa=1.010322;=1.045479;=1.045479;=1.045479;=1.045479;=1.045479; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N'-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N'-methylacetohydrazide !Degree of planarity (1 is planar): 0.659198. N1.5n[1.5c1c]1c1h 4.9549 0.0000 -0.0494 0.0115 -0.0426 0.0908 0.0123 0.0392 -0.0435 -0.0105 -0.0298 -0.0349 -0.0200 -0.0298 0.0323 0.1434 0.0129 0.0103 0.0014 0.0030 -0.0128 0.0081 0.0264 -0.0045 -0.0001 -0.0029 Symmetrie: 1 KS: X:N(5) Y:C(2) AX1:N0.093648 AX2:C0.074188 Kappa=1.008416;=1.050385;=1.050385;=1.050385;=1.050385;=1.050385; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N-methylacetohydrazide !Degree of planarity (1 is planar): 0.845722. N1.5n[1.5c1h]1c1c 5.0957 0.0000 -0.0251 0.0137 -0.0423 -0.0832 0.0108 -0.0049 0.0558 0.0249 0.1459 -0.0050 0.0017 0.0673 0.0230 -0.0316 0.0018 0.0149 0.0070 -0.0052 -0.0081 -0.0026 0.0147 0.0013 0.0051 0.0019 Symmetrie: 1 KS: Z:N(4) Y:C(2) AX1:N0.090757 AX2:C0.074312 Kappa=1.004545;=1.085945;=1.085945;=1.085945;=1.085945;=1.085945; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-diphenylmethylenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-diphenylmethylenehydrazine !Degree of planarity (1 is planar): 0.301833. N1.5n[1.5c]1h1h 4.9247 0.0000 -0.0687 -0.0137 0.0252 -0.0165 -0.0630 0.0056 0.0436 0.0463 -0.0673 0.0264 -0.1126 0.0397 -0.0611 0.0063 -0.0742 0.0126 -0.0157 0.0329 0.0079 -0.0090 0.0053 -0.0158 0.0132 -0.0138 Symmetrie: 1 KS: X:DUM7 Y:H(16) AX2:H0.024887 Kappa=1.005562;=1.041100;=1.041100;=1.041100;=1.041100;=1.041100; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N-methylacetohydrazide !Degree of planarity (1 is planar): 0.638557. N1.5n[1c1c]1.5c[2o1h]1h 4.9567 0.0000 -0.0427 -0.0329 0.0352 -0.0130 0.0240 0.0316 0.0834 0.0268 0.1229 0.0072 0.0051 0.0933 0.0419 -0.0317 -0.0396 0.0057 0.0164 -0.0065 -0.0053 0.0023 0.0189 0.0134 0.0068 0.0030 Symmetrie: 1 KS: Z:C(5) Y:N(3) AX2:N0.090757 AX1:C0.088555 Kappa=1.008001;=1.056421;=1.056421;=1.056421;=1.056421;=1.056421; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-formyl-N'-methylacetohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N'-formyl-N'-methylacetohydrazide !Degree of planarity (1 is planar): 0.961482. N1.5n[1c1h]1.5c[2o1h]1c 5.0773 0.0000 0.0348 -0.0266 0.0000 0.0822 0.0000 0.0000 0.0248 0.0254 0.0000 0.0243 -0.0173 0.0000 0.0000 0.1427 -0.0103 0.0160 0.0000 0.0000 0.0045 0.0037 0.0000 0.0000 -0.0111 -0.0005 Symmetrie: mz KS: X:C(6) Y:N(4) AX2:N0.093648 AX1:C0.093014 Kappa=1.005610;=1.117015;=1.117015;=1.117015;=1.117015;=1.117015; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-diphenylmethylenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-diphenylmethylenehydrazine !Degree of planarity (1 is planar): 1.000000. N1.5n[1h1h]1.5c[@6c@6c] 5.0671 0.0000 -0.0254 -0.1250 0.0000 -0.1203 0.0000 0.0000 0.0258 0.0947 0.0000 0.0101 -0.0446 0.0000 0.0000 0.1114 0.0044 0.0008 0.0000 0.0000 0.0116 0.0027 0.0000 0.0000 0.0078 0.0337 Symmetrie: mz KS: X:C(7) Y:N(15) AX1:C0.178140 AX2:N0.116969 Kappa=1.005562;=1.041100;=1.041100;=1.041100;=1.041100;=1.041100; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dien-1-ylidenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dien-1-ylidenehydrazine !Degree of planarity (1 is planar): 1.000000. N1.5n[1h1h]@5c 5.0695 0.0000 -0.0293 -0.1146 0.0000 -0.1455 0.0000 0.0000 0.0234 0.0948 0.0000 0.0054 -0.0453 0.0000 0.0000 0.1134 0.0115 -0.0026 0.0000 0.0000 0.0090 -0.0027 0.0000 0.0000 -0.0009 0.0319 Symmetrie: mz KS: X:C(5) Y:N(7) AX1:C0.168296 AX2:N0.148733 Kappa=1.003495;=1.070748;=1.070748;=1.070748;=1.070748;=1.070748; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methyleneformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N`-methyleneformohydrazide !Degree of planarity (1 is planar): 1.000000. N1.5n[2c]1.5c[2o1h]1h 4.9522 0.0000 -0.0226 0.0230 0.0000 0.0525 0.0000 0.0000 -0.0191 -0.0284 0.0000 -0.0136 0.0167 0.0000 0.0000 0.1621 -0.0027 0.0172 0.0000 0.0000 0.0001 -0.0054 0.0000 0.0000 -0.0122 -0.0128 Symmetrie: mz KS: X:N(4) Y:C(2) AX1:N0.124353 AX2:C0.092806 Kappa=1.010204;=1.046319;=1.046319;=1.046319;=1.046319;=1.046319; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methylenebenzohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenebenzohydrazide !Degree of planarity (1 is planar): 0.976065. N1.5n[2c]1c1h 4.9613 0.0000 -0.0177 0.0156 0.0000 0.0576 0.0000 0.0000 -0.0237 -0.0251 0.0000 -0.0192 0.0128 0.0000 0.0000 0.1628 -0.0104 0.0163 0.0000 0.0000 -0.0026 -0.0055 0.0000 0.0000 0.0060 -0.0248 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.124838 AX2:C0.077244 Kappa=1.011797;=1.044097;=1.044097;=1.044097;=1.044097;=1.044097; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azimethylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azimethylene !Degree of planarity (1 is planar): 1.000000. N1.5n[2c]1h1h 4.8435 0.0000 0.0015 -0.0011 0.0000 0.1011 0.0000 0.0000 -0.0167 -0.0141 0.0000 -0.0076 0.0017 0.0000 0.0000 0.1764 -0.0223 0.0199 0.0000 0.0000 0.0074 0.0000 0.0000 0.0000 -0.0145 0.0043 Symmetrie: mz KS: X:N(2) Y:DUM0 AX1:N0.141396 Kappa=1.016567;=0.994788;=0.994788;=0.994788;=0.994788;=0.994788; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrazone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrazone !Degree of planarity (1 is planar): 1.000000. N1.5n[2c]@6c1h 4.9476 0.0000 -0.0083 0.0066 0.0000 0.0736 0.0000 0.0000 -0.0169 -0.0232 0.0000 -0.0077 0.0070 0.0000 0.0000 0.1629 -0.0075 0.0150 0.0000 0.0000 -0.0004 -0.0071 0.0000 0.0000 0.0046 -0.0259 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.140797 AX2:C0.072971 Kappa=1.013225;=1.059654;=1.059654;=1.059654;=1.059654;=1.059654; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylnitroamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylnitroamine !Degree of planarity (1 is planar): 0.640986. N1.5n[2o2o]1c1c 5.0326 0.0000 0.0554 0.0166 0.0000 -0.0014 0.0000 0.0000 0.0804 -0.0799 0.0000 0.0161 0.1281 0.0000 0.0000 0.0367 -0.0093 0.0091 0.0000 0.0000 -0.0130 -0.0180 0.0000 0.0000 -0.0129 -0.0099 Symmetrie: mz KS: Z:DUM0 Y:C(5) AX2:C0.008387 Kappa=1.003931;=1.097352;=1.097352;=1.097352;=1.097352;=1.097352; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dien-1-ylidenehydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dien-1-ylidenehydrazine !Degree of planarity (1 is planar): 0.595634. N1.5n[@5c]1h1h 4.8395 0.0000 -0.0452 -0.0144 -0.0064 -0.0489 0.0221 -0.0032 0.0437 0.0259 0.1522 0.0077 -0.0280 0.0776 0.0505 -0.0299 -0.0397 0.0005 0.0209 -0.0008 -0.0056 -0.0087 0.0191 0.0203 0.0038 0.0023 Symmetrie: 1 KS: Z:N(6) Y:H(12) AX1:N0.148733 AX2:H0.035460 Kappa=1.015429;=1.014500;=1.014500;=1.014500;=1.014500;=1.014500; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(cyclopenta-2.4-dienylidene)-2-phenylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(cyclopenta-2.4-dienylidene)-2-phenylhydrazine !Degree of planarity (1 is planar): 1.000000. N1.5n[@5c]@6c1h 4.9190 0.0000 -0.0053 0.0125 0.0000 0.0479 0.0000 0.0000 -0.0059 -0.0206 0.0000 -0.0041 0.0060 0.0000 0.0000 0.1745 -0.0044 0.0142 0.0000 0.0000 0.0058 -0.0062 0.0000 0.0000 -0.0109 -0.0070 Symmetrie: mz KS: X:N(6) Y:C(8) AX1:N0.161652 AX2:C0.068390 Kappa=1.013450;=1.015475;=1.015475;=1.015475;=1.015475;=1.015475; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(cyclopenta-2.4-dienylidene)-2-phenylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(cyclopenta-2.4-dienylidene)-2-phenylhydrazine !Degree of planarity (1 is planar): 1.000000. N1.5n[@6c1h]@5c 5.0652 0.0000 -0.0287 -0.1154 0.0000 -0.1398 0.0000 0.0000 0.0184 0.0931 0.0000 0.0046 -0.0447 0.0000 0.0000 0.1110 0.0101 -0.0010 0.0000 0.0000 0.0073 -0.0055 0.0000 0.0000 0.0023 0.0311 Symmetrie: mz KS: X:C(1) Y:N(7) AX1:C0.162715 AX2:N0.161652 Kappa=1.004917;=1.058332;=1.058332;=1.058332;=1.058332;=1.058332; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitrate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitrate anion !Degree of planarity (1 is planar): 1.000000. N1.5o1.5o1.5o 4.9009 0.0000 0.0000 0.0000 0.0002 0.0705 0.0000 0.0000 0.1124 0.0000 0.2197 0.0000 0.0000 -0.1611 0.0000 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0006 0.0000 Symmetrie: mm2 KS: Z:O(2) X:O(3) AX2:O0.157161 AX1:O0.157160 Kappa=0.998515;=0.980241;=0.980241;=0.980241;=0.980241;=0.980241; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. N1.5o1.5o1c 5.0233 0.0000 -0.0114 -0.0420 0.0000 -0.1936 0.0000 0.0000 0.0164 0.0056 0.0000 -0.0044 -0.0145 0.0000 0.0000 0.3426 0.0163 0.0105 0.0000 0.0000 -0.0026 0.0023 0.0000 0.0000 -0.0346 -0.0284 Symmetrie: mz KS: X:O(8) Y:O(7) AX1:O0.183314 AX2:O0.155809 Kappa=0.995782;=0.850976;=0.850976;=0.850976;=0.850976;=0.850976; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrosophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrosophenol !Degree of planarity (1 is planar): 1.000000. N1.5o@6c 4.9756 0.0000 -0.0772 -0.1064 0.0000 -0.1955 0.0000 0.0000 -0.0374 0.0701 0.0000 -0.0178 -0.0357 0.0000 0.0000 0.1379 -0.0144 -0.0025 0.0000 0.0000 0.0091 -0.0007 0.0000 0.0000 0.0210 0.0265 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.174830 AX2:C0.074171 Kappa=1.007008;=1.067523;=1.067523;=1.067523;=1.067523;=1.067523; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 1.000000. N1.5s[2o1.5o@6c]@6c 5.1371 0.0000 -0.0378 -0.0829 0.0000 -0.0162 0.0000 0.0000 -0.0041 0.0480 0.0000 -0.0032 -0.0199 0.0000 0.0000 0.0717 0.0007 0.0021 0.0000 0.0000 0.0004 -0.0004 0.0000 0.0000 0.0150 0.0141 Symmetrie: mz KS: X:C(4) Y:S(2) AX1:C0.147788 AX2:S0.086250 Kappa=0.998823;=1.123431;=1.123431;=1.123431;=1.123431;=1.123431; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophenylborane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophenylborane !Degree of planarity (1 is planar): 0.982847. N1b1h1h 4.8522 0.0000 0.0000 0.0000 0.0662 0.0152 0.0000 0.0000 0.0543 0.0000 0.1064 0.0000 0.0000 0.1117 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0263 0.0000 0.0000 0.0000 0.0133 0.0000 Symmetrie: mm2 KS: Z:B(1) Y:H(11) AX1:B0.035299 AX2:H0.035047 Kappa=1.014065;=0.986754;=0.986754;=0.986754;=0.986754;=0.986754; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diboromethylamin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diboromethylamin !Degree of planarity (1 is planar): 1.000000. N1c1b1b 5.1550 0.0000 0.0290 0.0538 0.0000 -0.0653 0.0000 0.0000 0.0346 -0.0593 0.0000 0.0145 0.0315 0.0000 0.0000 0.1545 0.0072 0.0048 0.0000 0.0000 0.0014 -0.0069 0.0000 0.0000 -0.0117 -0.0126 Symmetrie: mz KS: X:B(2) Y:B(4) AX2:B0.033020 AX1:B0.030587 Kappa=0.997249;=0.951177;=0.951177;=0.951177;=0.951177;=0.951177; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylamine !Degree of planarity (1 is planar): 0.201927. N1c1c1c 5.1519 0.0000 0.0000 0.0000 -0.0943 0.1166 0.0000 0.0000 0.0000 0.0000 -0.0742 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1282 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0427 0.0000 0.0000 Symmetrie: 3 KS: Z:DUM0 Y:C(2) AX2:C0.011470 Kappa=0.998012;=1.047519;=1.047519;=1.047519;=1.047519;=1.047519; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetramethylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetramethylammonium_cation !Degree of planarity (1 is planar): 0.000000. N1c1c1c1c 5.1701 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.2198 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1795 0.0416 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0622 0.0000 0.0000 Symmetrie: 3 KS: Z:C(10) Y:C(14) AX1:C-0.039797 AX2:C-0.039797 Kappa=0.991952;=0.872472;=0.872472;=0.872472;=0.872472;=0.872472; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylammonium !Degree of planarity (1 is planar): 0.000000. N1c1c1c1h 5.0916 0.0000 0.0000 0.0000 -0.0050 0.0107 0.0000 0.0000 0.0000 0.0000 0.2234 0.0000 0.0000 0.0000 0.0000 0.1760 0.0000 0.0660 0.0000 0.0000 0.0000 0.0000 -0.0509 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:H(14) X:C(10) AX2:C0.019380 AX1:H-0.038090 Kappa=0.997716;=0.890138;=0.890138;=0.890138;=0.890138;=0.890138; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylamine !Degree of planarity (1 is planar): 0.175224. N1c1c1h 5.0777 0.0000 -0.0501 -0.0826 0.0000 -0.0641 0.0000 0.0000 -0.0405 0.0795 0.0000 0.1285 -0.0361 0.0000 0.0000 0.0585 0.0219 -0.0025 0.0000 0.0000 0.0335 0.0265 0.0000 0.0000 -0.0110 0.0169 Symmetrie: mz KS: X:DUM1 Y:H(2) AX2:H0.028650 Kappa=1.000233;=1.056291;=1.056291;=1.056291;=1.056291;=1.056291; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylammonium !Degree of planarity (1 is planar): 0.000000. N1c1c1h1h 4.9975 0.0000 0.0000 0.0000 0.0102 -0.0002 0.0000 0.0000 0.0079 0.0000 0.0050 0.0000 0.0000 -0.2783 0.0000 0.0000 0.0000 -0.0646 0.0000 0.0000 0.0334 0.0000 0.0000 0.0000 0.0449 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(2) AX2:C0.018540 Kappa=1.002944;=0.902460;=0.902460;=0.902460;=0.902460;=0.902460; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dimethylamino)borazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dimethylamino)borazine !Degree of planarity (1 is planar): 1.000000. N1c1c@6b 5.1125 0.0000 0.0000 0.0000 0.0475 0.0075 0.0000 0.0000 0.0705 0.0000 0.0873 0.0000 0.0000 0.1034 0.0000 0.0000 0.0000 -0.0097 0.0000 0.0000 -0.0107 0.0000 0.0000 0.0000 0.0073 0.0000 Symmetrie: mm2 KS: Z:B(5) Y:C(14) AX1:B0.027850 AX2:C0.014112 Kappa=1.002144;=1.094823;=1.094823;=1.094823;=1.094823;=1.094823; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylamine !Degree of planarity (1 is planar): 0.128352. N1c1h1h 4.9112 0.0000 -0.1056 -0.0272 0.0000 -0.0443 0.0000 0.0000 0.0770 0.0536 0.0000 0.0811 -0.1076 0.0000 0.0000 -0.0024 -0.0629 -0.0129 0.0000 0.0000 0.0288 -0.0400 0.0000 0.0000 0.0102 -0.0142 Symmetrie: mz KS: Z:DUM0 Y:C(3) AX2:C-0.000115 Kappa=1.007724;=1.022339;=1.022339;=1.022339;=1.022339;=1.022339; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylammonium_cation !Degree of planarity (1 is planar): 0.000000. N1c1h1h1h 4.8564 0.0000 0.0000 0.0000 0.0155 -0.0027 0.0000 0.0000 0.0000 0.0000 0.2101 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1744 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0795 0.0000 0.0000 Symmetrie: 3 KS: Z:C(3) Y:H(1) AX1:C0.017520 AX2:H0.017507 Kappa=1.008098;=0.913156;=0.913156;=0.913156;=0.913156;=0.913156; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diborochloramin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diborochloramin !Degree of planarity (1 is planar): 1.000000. N1cl1b1b 5.2410 0.0000 0.0000 0.0000 -0.0812 -0.1177 0.0000 0.0000 -0.0587 0.0000 0.1247 0.0000 0.0000 0.0438 0.0000 0.0000 0.0000 0.0222 0.0000 0.0000 0.0080 0.0000 0.0000 0.0000 -0.0046 0.0000 Symmetrie: mm2 KS: Z:Cl(3) Y:B(4) AX2:B0.034504 AX1:Cl-0.019377 Kappa=0.986810;=1.038612;=1.038612;=1.038612;=1.038612;=1.038612; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diborofluoramin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diborofluoramin !Degree of planarity (1 is planar): 1.000000. N1f1b1b 5.0231 0.0000 0.0000 0.0000 -0.1238 -0.2043 0.0000 0.0000 -0.0776 0.0000 0.1592 0.0000 0.0000 0.0515 0.0000 0.0000 0.0000 0.0456 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 -0.0002 0.0000 Symmetrie: mm2 KS: Z:F(3) Y:B(4) AX2:B0.041986 AX1:F-0.068201 Kappa=1.001007;=1.021158;=1.021158;=1.021158;=1.021158;=1.021158; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ammonia/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ammonia !Degree of planarity (1 is planar): 0.074488. N1h1h1h 4.6569 0.0000 0.0000 0.0000 -0.1562 0.1180 0.0000 0.0000 0.0000 0.0000 -0.0780 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1269 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0510 0.0000 0.0000 Symmetrie: 3mx KS: Z:DUM0 Y:H(2) AX2:H0.026910 Kappa=1.020023;=0.937930;=0.937930;=0.937930;=0.937930;=0.937930; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ammonium !Degree of planarity (1 is planar): 0.000000. N1h1h1h1h 4.6133 0.0000 0.0000 0.0000 0.0184 0.0035 0.0000 0.0000 0.0000 0.0000 0.1751 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1371 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0450 0.0000 0.0000 Symmetrie: 3mx KS: Z:H(2) Y:H(3) AX1:H0.016050 AX2:H0.016024 Kappa=1.015715;=0.933817;=0.933817;=0.933817;=0.933817;=0.933817; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylhydrazine !Degree of planarity (1 is planar): 0.094910. N1n1c1c 5.1505 0.0000 -0.0574 0.0000 0.1105 0.0102 -0.1349 0.0000 0.0241 0.0000 -0.0069 -0.1056 0.0000 -0.0374 0.0000 -0.0987 0.0000 0.0193 0.0330 0.0000 0.0201 0.0000 0.0177 0.0000 -0.0224 0.0000 Symmetrie: my KS: X:DUM2 Y:C(1) AX2:C0.009000 Kappa=0.995768;=1.067931;=1.067931;=1.067931;=1.067931;=1.067931; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.1-dimethylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1-dimethylhydrazine !Degree of planarity (1 is planar): 0.041881. N1n1h1h 4.8855 0.0000 -0.0531 -0.1241 0.0000 -0.0156 0.0000 0.0000 -0.1046 0.0569 0.0000 -0.0945 0.0924 0.0000 0.0000 0.0785 -0.0204 -0.0066 0.0000 0.0000 -0.0475 -0.0264 0.0000 0.0000 0.0233 0.0110 Symmetrie: mz KS: X:N(2) Y:DUM1 AX1:N0.011135 Kappa=1.006830;=1.022726;=1.022726;=1.022726;=1.022726;=1.022726; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrazine !Degree of planarity (1 is planar): 0.435068. N1n@6c1h 4.9942 0.0000 0.0602 -0.0149 -0.0403 -0.0842 -0.0237 0.0023 0.0533 -0.0538 0.1468 0.0072 -0.0037 0.0469 -0.0422 0.0300 -0.0477 0.0147 -0.0219 0.0017 -0.0062 0.0067 -0.0197 0.0205 -0.0044 0.0064 Symmetrie: 1 KS: Z:N(1) Y:C(3) AX1:N0.070829 AX2:C0.064979 Kappa=1.007200;=1.072980;=1.072980;=1.072980;=1.072980;=1.072980; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-hydroxy-N-methylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-hydroxy-N-methylmethanamine !Degree of planarity (1 is planar): 0.088643. N1o1c1c 5.1067 0.0000 -0.0826 -0.1075 0.0000 -0.0060 0.0000 0.0000 -0.1630 0.0536 0.0000 -0.0960 0.0913 0.0000 0.0000 0.0786 -0.0152 -0.0029 0.0000 0.0000 -0.0442 -0.0235 0.0000 0.0000 0.0312 0.0108 Symmetrie: mz KS: X:O(1) Y:DUM1 AX1:O-0.034730 Kappa=0.996443;=1.078154;=1.078154;=1.078154;=1.078154;=1.078154; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxylamine !Degree of planarity (1 is planar): 0.082935. N1o1h1h 4.8328 0.0000 -0.1256 -0.0621 0.0000 0.0020 0.0000 0.0000 -0.0287 0.1593 0.0000 -0.0503 0.1221 0.0000 0.0000 -0.0118 -0.0811 -0.0074 0.0000 0.0000 -0.0513 0.0174 0.0000 0.0000 -0.0036 -0.0340 Symmetrie: mz KS: Z:DUM0 Y:H(4) AX2:H0.023491 Kappa=1.004996;=1.060674;=1.060674;=1.060674;=1.060674;=1.060674; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienoneoxime/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienoneoxime !Degree of planarity (1 is planar): 1.000000. N1o@5c 5.0427 0.0000 -0.0384 -0.1340 0.0000 -0.1015 0.0000 0.0000 0.0825 0.1218 0.0000 0.0061 -0.0519 0.0000 0.0000 0.1177 -0.0069 0.0046 0.0000 0.0000 0.0131 0.0001 0.0000 0.0000 0.0165 0.0432 Symmetrie: mz KS: X:C(3) Y:O(1) AX1:C0.180890 AX2:O0.029865 Kappa=1.002255;=1.063857;=1.063857;=1.063857;=1.063857;=1.063857; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-hydroxy-N-methylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-hydroxy-N-methylbenzenamine !Degree of planarity (1 is planar): 0.195593. N1o@6c1c 5.0800 0.0000 0.0788 -0.0839 -0.0085 -0.0023 -0.0474 0.0717 0.1186 -0.0587 0.1266 -0.0074 -0.0083 0.0405 -0.0447 -0.0043 -0.0839 0.0174 -0.0236 0.0159 0.0042 -0.0072 -0.0065 0.0335 0.0192 0.0132 Symmetrie: 1 KS: Z:C(4) Y:O(1) AX1:C0.044602 AX2:O-0.015238 Kappa=1.001317;=1.088056;=1.088056;=1.088056;=1.088056;=1.088056; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-hydroxybenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-hydroxybenzenamine !Degree of planarity (1 is planar): 0.143072. N1o@6c1h 4.9957 0.0000 0.0874 -0.0909 -0.0062 0.0021 -0.0493 0.0819 0.1154 -0.0614 0.1497 0.0093 0.0031 0.0508 -0.0525 -0.0135 -0.0996 0.0227 -0.0294 0.0187 -0.0040 -0.0101 -0.0070 0.0425 0.0210 0.0194 Symmetrie: 1 KS: Z:C(3) Y:O(1) AX1:C0.052540 AX2:O-0.010562 Kappa=1.003460;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-hydroxy-N-phenylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-hydroxy-N-phenylbenzenamine !Degree of planarity (1 is planar): 0.344362. N1o@6c@6c 5.0659 0.0000 -0.0678 -0.0255 -0.0697 -0.1375 0.0310 0.0093 0.0512 0.0545 0.1445 -0.0213 -0.0085 0.0320 0.0353 -0.0301 -0.0571 0.0377 0.0162 0.0032 -0.0030 -0.0059 0.0104 0.0146 -0.0013 -0.0154 Symmetrie: 1 KS: Z:O(1) Y:C(3) AX2:C0.048873 AX1:O-0.012871 Kappa=1.004224;=1.094453;=1.094453;=1.094453;=1.094453;=1.094453; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylphosphoric_triamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimetylphosphoric_triamide !Degree of planarity (1 is planar): 0.683589. N1p[1.5o1n1n]1c1c 5.1714 0.0000 0.0237 -0.0515 0.0000 -0.0704 0.0000 0.0000 -0.0687 0.0181 0.0000 -0.1425 0.0471 0.0000 0.0000 0.0137 0.0204 0.0053 0.0000 0.0000 -0.0009 -0.0216 0.0000 0.0000 -0.0049 0.0033 Symmetrie: mz KS: X:P(2) Y:DUM3 AX1:P0.043677 Kappa=0.996247;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-ureidoacetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-ureidoacetamide !Degree of planarity (1 is planar): 0.941059. N1p[1.5o1n1n]1c1h 4.9708 0.0000 0.0008 0.0262 0.0000 0.0440 0.0000 0.0000 0.0082 -0.0169 0.0000 0.0007 0.0104 0.0000 0.0000 0.1331 0.0267 0.0102 0.0000 0.0000 -0.0044 -0.0093 0.0000 0.0000 -0.0150 -0.0186 Symmetrie: mz KS: X:C(2) Y:P(4) AX1:C0.083874 AX2:P0.003522 Kappa=1.008723;=1.001026;=1.001026;=1.001026;=1.001026;=1.001026; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_triamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_triamide !Degree of planarity (1 is planar): 0.509815. N1p[1.5o1n1n]1h1h 4.8844 0.0000 0.0406 -0.0858 0.0000 -0.0651 0.0000 0.0000 -0.0532 0.0197 0.0000 -0.1450 0.0678 0.0000 0.0000 0.0304 0.0065 -0.0028 0.0000 0.0000 -0.0060 -0.0335 0.0000 0.0000 -0.0030 -0.0008 Symmetrie: mz KS: X:P(2) Y:DUM1 AX1:P0.046742 Kappa=1.006632;=0.930017;=0.930017;=0.930017;=0.930017;=0.930017; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophosphinesulfide !Degree of planarity (1 is planar): 0.551388. N1p[1.5s1n1h]1h1h 4.9317 0.0000 -0.0796 -0.0491 0.0000 -0.0530 0.0000 0.0000 -0.0257 0.0482 0.0000 0.1587 -0.0285 0.0000 0.0000 0.0197 0.0246 0.0002 0.0000 0.0000 0.0339 0.0178 0.0000 0.0000 0.0045 0.0007 Symmetrie: mz KS: X:DUM0 Y:P(2) AX2:P0.052264 Kappa=1.002934;=0.940643;=0.940643;=0.940643;=0.940643;=0.940643; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphinsulfiddibenzol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphinsulfiddibenzol !Degree of planarity (1 is planar): 0.737496. N1p[1.5s1n1h]@6c1c 5.0097 0.0000 0.0124 -0.0014 0.0281 0.0724 -0.0081 -0.0172 0.0034 0.0145 0.0203 0.0064 -0.0170 0.0095 -0.0272 0.1001 -0.0245 0.0026 0.0005 -0.0003 0.0041 0.0088 -0.0054 0.0018 0.0004 0.0103 Symmetrie: 1 KS: X:P(2) Y:C(20) AX1:P0.019011 AX2:C0.001255 Kappa=1.008106;=1.127921;=1.127921;=1.127921;=1.127921;=1.127921; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(diaminophosphoryl)acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(diaminophosphoryl)acetamide !Degree of planarity (1 is planar): 0.984447. N1p[2o1n1n]1c1h 4.9878 0.0000 -0.0055 -0.0156 0.0000 0.0483 0.0000 0.0000 0.0088 0.0200 0.0000 0.0048 -0.0275 0.0000 0.0000 0.1276 -0.0478 0.0086 0.0000 0.0000 0.0067 0.0118 0.0000 0.0000 -0.0033 0.0401 Symmetrie: mz KS: X:C(2) Y:O(1) AX1:C0.073587 Kappa=1.008438;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(diaminophosphoryl)acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(diaminophosphoryl)acetamide !Degree of planarity (1 is planar): 0.292404. N1p[2o1n1n]1h1h 4.9905 0.0000 0.0268 -0.0713 0.0000 -0.0492 0.0000 0.0000 -0.0467 0.0118 0.0000 -0.1368 0.0664 0.0000 0.0000 0.0281 0.0059 0.0027 0.0000 0.0000 -0.0070 -0.0291 0.0000 0.0000 -0.0017 -0.0029 Symmetrie: mz KS: X:P(5) Y:DUM2 AX1:P0.049260 Kappa=1.000933;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methyl-5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methyl-5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 0.393207. N1s[1c]1c1c 5.1729 0.0000 -0.0562 -0.0168 -0.0056 -0.0105 0.0342 0.0359 0.0628 0.0371 0.1077 0.0084 -0.0218 0.0394 0.0478 -0.0219 -0.0541 0.0109 0.0158 0.0101 0.0067 -0.0050 0.0080 0.0206 0.0021 -0.0069 Symmetrie: 1 KS: Z:C(6) Y:S(3) AX1:C0.082739 AX2:S-0.035115 Kappa=0.995955;=1.093430;=1.093430;=1.093430;=1.093430;=1.093430; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 0.235217. N1s[1c]1c1h 5.0770 0.0000 -0.0151 -0.0174 0.0654 0.0525 -0.0248 -0.0443 -0.0407 0.0214 0.0084 -0.0441 -0.0587 0.0223 -0.0434 0.0988 -0.0249 0.0048 0.0068 0.0132 -0.0098 0.0174 -0.0195 0.0037 0.0169 0.0074 Symmetrie: 1 KS: X:S(3) Y:C(5) AX2:C0.071933 AX1:S-0.034637 Kappa=0.997998;=1.080272;=1.080272;=1.080272;=1.080272;=1.080272; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-mercapto-N-methylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-mercapto-N-methylmethanamine !Degree of planarity (1 is planar): 0.282450. N1s[1h]1c1c 5.2186 0.0000 -0.0236 -0.0823 0.0000 -0.0409 0.0000 0.0000 -0.1054 0.0342 0.0000 -0.1080 0.0697 0.0000 0.0000 0.0466 0.0022 -0.0063 0.0000 0.0000 -0.0175 -0.0277 0.0000 0.0000 0.0058 0.0038 Symmetrie: mz KS: X:S(1) Y:DUM1 AX1:S-0.014055 Kappa=0.990472;=1.096564;=1.096564;=1.096564;=1.096564;=1.096564; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrazinethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrazinethiol !Degree of planarity (1 is planar): 0.198200. N1s[1h]1n1h 5.0238 0.0000 -0.0137 -0.0583 0.0858 0.1000 -0.0327 -0.0665 -0.0235 0.0421 -0.0123 -0.0250 -0.0749 0.0185 -0.0364 0.1046 -0.0095 0.0154 0.0060 0.0192 -0.0072 0.0260 -0.0121 -0.0035 0.0055 0.0158 Symmetrie: 1 KS: X:S(3) Y:N(1) AX2:N0.061412 AX1:S-0.026911 Kappa=0.993882;=1.110522;=1.110522;=1.110522;=1.110522;=1.110522; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-thiol !Degree of planarity (1 is planar): 1.000000. N1s[1h]@6c 5.2322 0.0000 -0.0421 -0.0898 0.0000 -0.0265 0.0000 0.0000 0.0274 0.0593 0.0000 0.0016 -0.0323 0.0000 0.0000 0.0783 0.0044 0.0071 0.0000 0.0000 0.0054 -0.0011 0.0000 0.0000 0.0073 0.0086 Symmetrie: mz KS: X:C(3) Y:S(1) AX1:C0.170054 AX2:S0.003003 Kappa=0.991102;=1.145628;=1.145628;=1.145628;=1.145628;=1.145628; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylmethanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylmethanesulfonamide !Degree of planarity (1 is planar): 0.490985. N1s[2o2o1c]1c1c 5.1827 0.0000 -0.0046 -0.0610 0.0000 -0.0438 0.0000 0.0000 -0.0952 0.0287 0.0000 -0.1196 0.0540 0.0000 0.0000 0.0257 0.0171 0.0051 0.0000 0.0000 -0.0127 -0.0259 0.0000 0.0000 0.0021 0.0070 Symmetrie: mz KS: X:S(2) Y:DUM1 AX1:S0.040988 Kappa=0.996321;=1.070526;=1.070526;=1.070526;=1.070526;=1.070526; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylmethanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylmethanesulfonamide !Degree of planarity (1 is planar): 0.350593. N1s[2o2o1c]1c1h 5.0746 0.0000 0.0635 -0.0227 -0.0046 -0.0611 -0.0327 0.0141 0.0489 -0.0543 0.1056 0.0142 0.0231 0.0574 -0.0474 0.0217 -0.0567 0.0156 -0.0146 0.0092 -0.0005 -0.0127 -0.0160 0.0220 -0.0033 0.0073 Symmetrie: 1 KS: Z:S(2) Y:C(5) AX1:S0.046534 AX2:C-0.001718 Kappa=0.998850;=1.042611;=1.042611;=1.042611;=1.042611;=1.042611; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanesulfonamide !Degree of planarity (1 is planar): 0.191558. N1s[2o2o1c]1h1h 4.9180 0.0000 -0.0039 -0.0812 0.0000 -0.0294 0.0000 0.0000 -0.0769 0.0410 0.0000 -0.1129 0.0723 0.0000 0.0000 0.0409 0.0014 -0.0065 0.0000 0.0000 -0.0203 -0.0399 0.0000 0.0000 0.0033 0.0067 Symmetrie: mz KS: X:S(2) Y:DUM1 AX1:S0.040282 Kappa=1.004988;=1.019636;=1.019636;=1.019636;=1.019636;=1.019636; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylmethanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylmethanesulfonamide !Degree of planarity (1 is planar): 0.676075. N1s[2o2o1c]@6c1c 5.1529 0.0000 0.0458 -0.0180 -0.0113 -0.0366 -0.0301 0.0020 0.0662 -0.0616 0.1191 0.0018 -0.0005 0.0638 -0.0158 0.0159 -0.0323 0.0024 -0.0124 0.0032 -0.0022 -0.0004 -0.0090 0.0115 0.0023 0.0046 Symmetrie: 1 KS: Z:C(5) Y:C(11) AX1:C0.029778 AX2:C-0.004172 Kappa=0.999319;=1.071241;=1.071241;=1.071241;=1.071241;=1.071241; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-sulfamoylethanimidamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-sulfamoylethanimidamide !Degree of planarity (1 is planar): 0.155661. N1s[2o2o1n]1h1h 4.8364 0.0000 -0.0630 -0.0653 0.0000 -0.0306 0.0000 0.0000 -0.0185 0.0906 0.0000 0.1222 -0.0351 0.0000 0.0000 0.0381 0.0125 -0.0026 0.0000 0.0000 0.0377 0.0194 0.0000 0.0000 0.0040 0.0115 Symmetrie: mz KS: X:DUM1 Y:S(5) AX2:S0.043310 Kappa=1.010173;=1.038540;=1.038540;=1.038540;=1.038540;=1.038540; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsulfamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsulfamic_acid !Degree of planarity (1 is planar): 0.335626. N1s[2o2o1o]1c1h 5.0265 0.0000 0.0715 -0.0224 -0.0120 -0.0654 -0.0273 0.0105 0.0494 -0.0590 0.1066 0.0164 0.0211 0.0583 -0.0458 0.0192 -0.0627 0.0180 -0.0135 0.0113 0.0042 -0.0153 -0.0139 0.0178 -0.0022 0.0087 Symmetrie: 1 KS: Z:S(2) Y:C(5) AX1:S0.057817 AX2:C-0.003176 Kappa=1.000646;=1.038048;=1.038048;=1.038048;=1.038048;=1.038048; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfamic_acid !Degree of planarity (1 is planar): 0.314878. N1s[2o2o1o]1h1h 4.8295 0.0000 -0.0046 -0.0854 0.0000 -0.0336 0.0000 0.0000 -0.0876 0.0222 0.0000 -0.1250 0.0714 0.0000 0.0000 0.0343 0.0091 -0.0049 0.0000 0.0000 -0.0133 -0.0330 0.0000 0.0000 -0.0013 0.0083 Symmetrie: mz KS: X:S(2) Y:DUM1 AX1:S0.072236 Kappa=1.009990;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbenzenesulfonamide !Degree of planarity (1 is planar): 0.553674. N1s[2o2o@6c]1c1c 5.1428 0.0000 -0.0002 -0.0625 0.0000 -0.0390 0.0000 0.0000 -0.0884 0.0067 0.0000 -0.1215 0.0550 0.0000 0.0000 0.0234 0.0154 0.0035 0.0000 0.0000 -0.0083 -0.0200 0.0000 0.0000 0.0012 0.0040 Symmetrie: mz KS: X:S(2) Y:DUM4 AX1:S0.048422 Kappa=0.999189;=1.078776;=1.078776;=1.078776;=1.078776;=1.078776; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylbenzenesulfonamide !Degree of planarity (1 is planar): 0.488510. N1s[2o2o@6c]1c1h 5.0281 0.0000 0.0636 -0.0174 0.0034 -0.0577 -0.0103 0.0008 0.0576 -0.0444 0.1032 0.0109 0.0204 0.0652 -0.0453 0.0326 -0.0487 0.0099 -0.0115 0.0032 0.0045 -0.0080 -0.0134 0.0157 -0.0053 0.0026 Symmetrie: 1 KS: Z:S(2) Y:C(10) AX1:S0.057077 AX2:C0.003470 Kappa=1.002634;=1.066087;=1.066087;=1.066087;=1.066087;=1.066087; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonamide !Degree of planarity (1 is planar): 0.211751. N1s[2o2o@6c]1h1h 4.9144 0.0000 -0.0060 -0.0748 0.0000 -0.0246 0.0000 0.0000 -0.0797 0.0391 0.0000 -0.1131 0.0707 0.0000 0.0000 0.0387 0.0013 -0.0056 0.0000 0.0000 -0.0196 -0.0411 0.0000 0.0000 0.0032 0.0057 Symmetrie: mz KS: X:S(2) Y:DUM2 AX1:S0.041922 Kappa=1.006992;=1.032066;=1.032066;=1.032066;=1.032066;=1.032066; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonohydrazide !Degree of planarity (1 is planar): 0.430315. N1s[2o2o@6c]1n1h 4.9896 0.0000 -0.0426 -0.0106 -0.0686 0.1020 0.0363 0.0384 -0.0204 0.0258 -0.0130 -0.0537 -0.0390 -0.0282 0.0395 0.1182 0.0028 0.0055 -0.0064 -0.0069 -0.0141 0.0129 0.0182 -0.0046 0.0007 0.0058 Symmetrie: 1 KS: X:N(1) Y:S(3) AX1:N0.073311 AX2:S0.035967 Kappa=1.002833;=1.086323;=1.086323;=1.086323;=1.086323;=1.086323; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methoxy-N-(phenylsulfonyl)benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methoxy-N-(phenylsulfonyl)benzenesulfonamide !Degree of planarity (1 is planar): 0.201220. N1s[2o2o@6c]1s[2o2o@6c]1o 5.1658 0.0000 0.1131 -0.0099 -0.0037 -0.0193 -0.0710 0.0150 0.0300 -0.1087 0.1080 0.0132 0.0087 0.0114 -0.0598 0.0304 -0.0750 0.0192 -0.0232 0.0082 0.0053 -0.0067 0.0029 0.0249 -0.0092 0.0163 Symmetrie: 1 KS: Z:S(2) Y:S(6) AX1:S-0.027240 AX2:S-0.071209 Kappa=0.996670;=1.065265;=1.065265;=1.065265;=1.065265;=1.065265; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-oxazol-2-yl-benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-oxazol-2-yl-benzenesulfonamide !Degree of planarity (1 is planar): 0.792456. N1s[2o2o@6c]@5c1h 5.0253 0.0000 -0.0295 -0.0011 0.0185 -0.0464 0.0138 -0.0037 0.0585 0.0251 0.1071 -0.0082 0.0318 0.0836 0.0318 -0.0268 -0.0130 0.0062 0.0050 0.0043 0.0043 0.0041 0.0127 0.0028 -0.0006 0.0058 Symmetrie: 1 KS: Z:S(2) Y:C(10) AX2:C0.089087 AX1:S0.019506 Kappa=1.003851;=1.060339;=1.060339;=1.060339;=1.060339;=1.060339; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenylbenzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenylbenzenesulfonamide !Degree of planarity (1 is planar): 0.535141. N1s[2o2o@6c]@6c1h 5.0150 0.0000 -0.0547 -0.0033 -0.0107 -0.0216 0.0321 0.0135 0.0694 0.0257 0.1239 -0.0130 0.0183 0.0413 0.0492 -0.0303 -0.0286 0.0015 0.0148 0.0068 -0.0011 -0.0032 0.0087 0.0134 -0.0076 -0.0021 Symmetrie: 1 KS: Z:C(10) Y:S(2) AX1:C0.044205 AX2:S0.037741 Kappa=1.004041;=1.065478;=1.065478;=1.065478;=1.065478;=1.065478; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylsilylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylsilylamine !Degree of planarity (1 is planar): 0.581953. N1si[1c1c1c]1h1h 4.8716 0.0000 0.0441 -0.0560 0.0000 -0.0637 0.0000 0.0000 -0.0368 0.0224 0.0000 -0.1303 0.0500 0.0000 0.0000 0.0133 0.0183 -0.0091 0.0000 0.0000 0.0119 -0.0344 0.0000 0.0000 -0.0069 0.0018 Symmetrie: mz KS: X:Si(2) Y:C(1) AX1:Si0.005621 Kappa=1.009973;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/silaamindihydroxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: silaamindihydroxid !Degree of planarity (1 is planar): 0.595821. N1si[1o1o1h]1h1h 4.7773 0.0000 0.0495 -0.0592 0.0000 -0.0637 0.0000 0.0000 -0.0311 0.0177 0.0000 -0.1256 0.0481 0.0000 0.0000 0.0172 0.0157 -0.0123 0.0000 0.0000 0.0134 -0.0323 0.0000 0.0000 -0.0015 0.0002 Symmetrie: mz KS: X:Si(2) Y:DUM0 AX1:Si0.024393 Kappa=1.012553;=0.980612;=0.980612;=0.980612;=0.980612;=0.980612; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methyleneformohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N`-methyleneformohydrazide !Degree of planarity (1 is planar): 1.000000. N2c1.5n[1.5c1h] 5.0766 0.0000 -0.0261 -0.1173 0.0000 -0.1292 0.0000 0.0000 0.0397 0.0982 0.0000 0.0141 -0.0490 0.0000 0.0000 0.1098 0.0049 -0.0010 0.0000 0.0000 0.0114 -0.0029 0.0000 0.0000 0.0058 0.0334 Symmetrie: mz KS: X:C(5) Y:N(3) AX1:C0.193127 AX2:N0.124353 Kappa=1.002431;=1.059662;=1.059662;=1.059662;=1.059662;=1.059662; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N'-methylenebenzohydrazide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenebenzohydrazide !Degree of planarity (1 is planar): 1.000000. N2c1.5n[1c1h] 5.0446 0.0000 -0.0268 -0.1173 0.0000 -0.1300 0.0000 0.0000 0.0407 0.1012 0.0000 0.0124 -0.0471 0.0000 0.0000 0.1019 0.0122 -0.0024 0.0000 0.0000 0.0150 -0.0001 0.0000 0.0000 -0.0077 0.0326 Symmetrie: mz KS: X:C(1) Y:N(3) AX1:C0.193364 AX2:N0.124838 Kappa=1.004756;=1.085730;=1.085730;=1.085730;=1.085730;=1.085730; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azimethylene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azimethylene !Degree of planarity (1 is planar): 1.000000. N2c1.5n[1h1h] 5.0746 0.0000 -0.0928 -0.0813 0.0000 -0.1429 0.0000 0.0000 -0.0896 0.0200 0.0000 -0.0476 -0.0123 0.0000 0.0000 0.1146 -0.0017 -0.0034 0.0000 0.0000 -0.0024 -0.0102 0.0000 0.0000 0.0184 0.0179 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.189237 AX1:N0.141396 Kappa=1.001796;=1.060723;=1.060723;=1.060723;=1.060723;=1.060723; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:32 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrazone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrazone !Degree of planarity (1 is planar): 1.000000. N2c1.5n[@6c1h] 5.0779 0.0000 -0.0251 -0.1144 0.0000 -0.1363 0.0000 0.0000 0.0368 0.0978 0.0000 0.0126 -0.0454 0.0000 0.0000 0.1082 0.0136 -0.0040 0.0000 0.0000 0.0144 -0.0017 0.0000 0.0000 -0.0090 0.0309 Symmetrie: mz KS: X:C(1) Y:N(3) AX1:C0.188202 AX2:N0.140797 Kappa=1.003700;=1.067813;=1.067813;=1.067813;=1.067813;=1.067813; !!!Here ends Entry from Mon Jan 22 16:33:32 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylmethaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylmethaneimide !Degree of planarity (1 is planar): 1.000000. N2c1c 5.1082 0.0000 -0.0273 -0.0937 0.0000 -0.1555 0.0000 0.0000 0.0104 0.0728 0.0000 0.0103 -0.0439 0.0000 0.0000 0.1024 -0.0012 -0.0023 0.0000 0.0000 0.0096 0.0005 0.0000 0.0000 0.0213 0.0298 Symmetrie: mz KS: X:C(6) Y:C(2) AX1:C0.203559 AX2:C0.014680 Kappa=1.000588;=1.042335;=1.042335;=1.042335;=1.042335;=1.042335; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methaneimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methaneimide !Degree of planarity (1 is planar): 1.000000. N2c1h 4.9917 0.0000 -0.0823 -0.0716 0.0000 -0.1503 0.0000 0.0000 -0.0535 0.0407 0.0000 -0.0487 -0.0080 0.0000 0.0000 0.0950 -0.0276 0.0062 0.0000 0.0000 -0.0166 -0.0051 0.0000 0.0000 0.0299 0.0200 Symmetrie: mz KS: X:H(2) Y:C(3) AX2:C0.199298 AX1:H0.019560 Kappa=1.005285;=1.037854;=1.037854;=1.037854;=1.037854;=1.037854; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/enamine_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: enamine_cation !Degree of planarity (1 is planar): 1.000000. N2c1h1h 4.8077 0.0000 0.0000 0.0000 0.0445 0.0676 0.0000 0.0000 -0.0625 0.0000 0.1384 0.0000 0.0000 0.1705 0.0000 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0000 0.0196 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(4) AX1:C0.191680 AX2:H0.022448 Kappa=1.014290;=0.918040;=0.918040;=0.918040;=0.918040;=0.918040; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-2-hydrazonopropanate/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-2-hydrazonopropanate !Degree of planarity (1 is planar): 1.000000. N2c1n 5.0658 0.0000 -0.0970 -0.0763 0.0000 -0.0876 0.0000 0.0000 -0.1164 0.0163 0.0000 -0.0468 -0.0109 0.0000 0.0000 0.1040 -0.0034 0.0055 0.0000 0.0000 -0.0091 -0.0118 0.0000 0.0000 0.0227 0.0211 Symmetrie: mz KS: X:N(1) Y:C(3) AX2:C0.185969 AX1:N0.069565 Kappa=0.997607;=1.069307;=1.069307;=1.069307;=1.069307;=1.069307; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formaldehyde_oxime/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formaldehyde oxime !Degree of planarity (1 is planar): 1.000000. N2c1o 5.0629 0.0000 -0.0371 -0.1315 0.0000 -0.0986 0.0000 0.0000 0.0948 0.1236 0.0000 0.0099 -0.0509 0.0000 0.0000 0.1138 -0.0081 0.0030 0.0000 0.0000 0.0163 0.0027 0.0000 0.0000 0.0121 0.0450 Symmetrie: mz KS: X:C(1) Y:O(5) AX1:C0.198009 AX2:O0.015139 Kappa=0.999129;=1.071379;=1.071379;=1.071379;=1.071379;=1.071379; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylenethiazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylenethiazol-2-amine !Degree of planarity (1 is planar): 1.000000. N2c@5c 5.0747 0.0000 -0.0298 -0.0997 0.0000 -0.1457 0.0000 0.0000 0.0105 0.0744 0.0000 0.0086 -0.0391 0.0000 0.0000 0.0973 0.0038 0.0013 0.0000 0.0000 0.0125 0.0014 0.0000 0.0000 0.0097 0.0235 Symmetrie: mz KS: X:C(1) Y:C(3) AX1:C0.191470 AX2:C0.074082 Kappa=1.000028;=1.038671;=1.038671;=1.038671;=1.038671;=1.038671; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphenylimin/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphenylimin !Degree of planarity (1 is planar): 1.000000. N2c@6c 5.0871 0.0000 -0.0259 -0.0881 0.0000 -0.1515 0.0000 0.0000 0.0034 0.0655 0.0000 0.0091 -0.0425 0.0000 0.0000 0.1011 0.0020 -0.0013 0.0000 0.0000 0.0089 0.0021 0.0000 0.0000 0.0180 0.0297 Symmetrie: mz KS: X:C(11) Y:C(2) AX1:C0.198762 AX2:C0.054801 Kappa=1.003421;=1.038512;=1.038512;=1.038512;=1.038512;=1.038512; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-methylenebenzenaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-methylenebenzenaminium_cation !Degree of planarity (1 is planar): 0.998039. N2c@6c1c 5.1282 0.0000 0.0370 0.0073 0.0000 -0.1275 0.0000 0.0000 0.0352 -0.0092 0.0000 0.0514 -0.0007 0.0000 0.0000 0.2393 0.0036 0.0055 0.0000 0.0000 0.0216 0.0006 0.0000 0.0000 -0.0023 0.0010 Symmetrie: mz KS: X:C(1) Y:C(4) AX1:C0.184244 AX2:C0.015938 Kappa=0.999783;=0.857126;=0.857126;=0.857126;=0.857126;=0.857126; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-[2-phenylhydrazono]cyclopentane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-[2-phenylhydrazono]cyclopentane-1.3-dione !Degree of planarity (1 is planar): 1.000000. N2n1.5c[1.5c1c] 5.0227 0.0000 -0.0820 -0.0883 0.0000 -0.1599 0.0000 0.0000 -0.0835 0.0381 0.0000 -0.0290 -0.0216 0.0000 0.0000 0.1032 -0.0140 -0.0014 0.0000 0.0000 -0.0028 -0.0085 0.0000 0.0000 0.0224 0.0074 Symmetrie: mz KS: X:N(9) Y:C(7) AX1:N0.184521 AX2:C0.146026 Kappa=1.006043;=1.071372;=1.071372;=1.071372;=1.071372;=1.071372; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-azoxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-azoxybenzene !Degree of planarity (1 is planar): 1.000000. N2n1.5o@6c 4.9353 0.0000 -0.0063 0.0112 0.0000 -0.1176 0.0000 0.0000 0.0078 -0.0211 0.0000 -0.0267 0.0075 0.0000 0.0000 0.2618 0.0315 0.0028 0.0000 0.0000 0.0076 -0.0101 0.0000 0.0000 -0.0055 0.0026 Symmetrie: mz KS: X:O(1) Y:N(9) AX2:N0.207264 AX1:O0.161090 Kappa=1.008851;=0.890132;=0.890132;=0.890132;=0.890132;=0.890132; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azidomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azidomethane !Degree of planarity (1 is planar): 1.000000. N2n1c 5.0865 0.0000 -0.0896 -0.0827 0.0000 0.0397 0.0000 0.0000 -0.0520 0.0194 0.0000 -0.0118 -0.0290 0.0000 0.0000 0.0788 -0.0115 0.0096 0.0000 0.0000 0.0031 -0.0007 0.0000 0.0000 0.0140 0.0196 Symmetrie: mz KS: X:N(2) Y:C(4) AX1:N0.253305 AX2:C-0.007922 Kappa=1.002190;=1.090786;=1.090786;=1.090786;=1.090786;=1.090786; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azoimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azoimide !Degree of planarity (1 is planar): 1.000000. N2n1h 4.8816 0.0000 -0.0644 -0.1343 0.0000 0.0542 0.0000 0.0000 0.0365 0.0581 0.0000 -0.0228 -0.0207 0.0000 0.0000 0.0787 -0.0158 0.0102 0.0000 0.0000 -0.0060 -0.0048 0.0000 0.0000 0.0221 0.0148 Symmetrie: mz KS: X:H(4) Y:N(2) AX2:N0.243243 AX1:H0.022346 Kappa=1.010904;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-diazenyl-3-methylphenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-diazenyl-3-methylphenol !Degree of planarity (1 is planar): 1.000000. N2n@6c 5.0651 0.0000 -0.0629 -0.1005 0.0000 -0.1873 0.0000 0.0000 -0.0255 0.0653 0.0000 -0.0047 -0.0381 0.0000 0.0000 0.1177 -0.0120 -0.0054 0.0000 0.0000 0.0119 -0.0019 0.0000 0.0000 0.0118 0.0218 Symmetrie: mz KS: X:N(1) Y:C(3) AX1:N0.221045 AX2:C0.071918 Kappa=1.003435;=1.058268;=1.058268;=1.058268;=1.058268;=1.058268; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-[2-phenylhydrazono]cyclopentane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-[2-phenylhydrazono]cyclopentane-1.3-dione !Degree of planarity (1 is planar): 1.000000. N2n@6c1h 4.9113 0.0000 -0.0069 0.0008 0.0000 -0.0065 0.0000 0.0000 -0.0120 -0.0091 0.0000 0.0054 0.0049 0.0000 0.0000 0.2000 -0.0105 0.0145 0.0000 0.0000 0.0055 -0.0087 0.0000 0.0000 0.0089 -0.0104 Symmetrie: mz KS: X:N(8) Y:C(10) AX1:N0.184521 AX2:C0.061951 Kappa=1.011828;=0.962157;=0.962157;=0.962157;=0.962157;=0.962157; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dinitroethene-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dinitroethene-1.1-diamine !Degree of planarity (1 is planar): 0.997087. N2o1.5o1c 4.9581 0.0000 0.0000 0.0000 0.0147 0.0637 0.0000 0.0000 -0.1682 0.0000 0.2823 0.0000 0.0000 0.2125 0.0000 0.0000 0.0000 0.0352 0.0000 0.0000 0.0095 0.0000 0.0000 0.0000 0.0112 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:O(7) AX2:O0.165726 AX1:C0.033209 Kappa=0.998158;=0.836761;=0.836761;=0.836761;=0.836761;=0.836761; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrobenzenamine !Degree of planarity (1 is planar): 1.000000. N2o1.5o@6c 5.0066 0.0000 0.0000 0.0000 0.0263 0.0813 0.0000 0.0000 -0.1755 0.0000 0.2912 0.0000 0.0000 0.2260 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0098 0.0000 0.0000 0.0000 0.0094 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:O(6) AX2:O0.190705 AX1:C0.016906 Kappa=0.998662;=0.839998;=0.839998;=0.839998;=0.839998;=0.839998; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoxid !Degree of planarity (1 is planar): 1.000000. N2o1h 4.8553 0.0000 -0.1030 -0.1209 0.0000 -0.2120 0.0000 0.0000 -0.0532 0.0772 0.0000 -0.0419 -0.0329 0.0000 0.0000 0.1323 -0.0380 -0.0021 0.0000 0.0000 -0.0137 -0.0028 0.0000 0.0000 0.0320 0.0290 Symmetrie: mz KS: X:H(3) Y:O(1) AX2:O0.216265 AX1:H-0.021154 Kappa=1.010054;=1.032004;=1.032004;=1.032004;=1.032004;=1.032004; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dinitrogentetroxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: n2o4 !Degree of planarity (1 is planar): 1.000000. N2o2o 4.8899 0.0000 0.0034 0.0089 0.0000 -0.1926 0.0000 0.0000 0.0921 -0.0930 0.0000 -0.0107 -0.0258 0.0000 0.0000 0.2236 0.0906 0.0223 0.0000 0.0000 0.0062 -0.0062 0.0000 0.0000 -0.0001 -0.0122 Symmetrie: mz KS: X:O(1) Y:O(6) AX1:O0.228649 AX2:O0.228631 Kappa=1.008272;=0.831832;=0.831832;=0.831832;=0.831832;=0.831832; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylnitroamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylnitroamine !Degree of planarity (1 is planar): 0.998854. N2o2o1.5n[1c1c] 4.9630 0.0000 0.0000 0.0000 -0.0309 0.0203 0.0000 0.0000 -0.1986 0.0000 0.3014 0.0000 0.0000 0.2328 0.0000 0.0000 0.0000 0.0549 0.0000 0.0000 0.0311 0.0000 0.0000 0.0000 0.0187 0.0000 Symmetrie: mm2 KS: Z:N(3) Y:O(6) AX2:O0.189104 AX1:N0.104487 Kappa=0.998229;=0.820556;=0.820556;=0.820556;=0.820556;=0.820556; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitromethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitromethane !Degree of planarity (1 is planar): 0.998996. N2o2o1c 4.9971 0.0000 0.0000 0.0000 0.0163 0.0641 0.0000 0.0000 -0.1811 0.0000 0.2851 0.0000 0.0000 0.2017 0.0000 0.0000 0.0000 0.0336 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0000 0.0047 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:O(4) AX2:O0.195642 AX1:C-0.034226 Kappa=0.997019;=0.854463;=0.854463;=0.854463;=0.854463;=0.854463; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitric_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitric acid !Degree of planarity (1 is planar): 1.000000. N2o2o1o 4.9671 0.0000 0.0348 0.0815 0.0000 -0.1905 0.0000 0.0000 0.1140 -0.1107 0.0000 -0.0003 -0.0016 0.0000 0.0000 0.3324 0.0894 0.0196 0.0000 0.0000 0.0061 -0.0084 0.0000 0.0000 -0.0110 -0.0417 Symmetrie: mz KS: X:O(4) Y:O(5) AX1:O0.221653 AX2:O0.206527 Kappa=0.995017;=0.833130;=0.833130;=0.833130;=0.833130;=0.833130; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-nitrofuran/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-nitrofuran !Degree of planarity (1 is planar): 1.000000. N2o2o@5c 4.9982 0.0000 -0.0056 -0.0106 0.0000 -0.2021 0.0000 0.0000 0.0240 -0.0286 0.0000 -0.0003 -0.0012 0.0000 0.0000 0.3412 0.0464 0.0170 0.0000 0.0000 0.0046 -0.0075 0.0000 0.0000 -0.0177 -0.0345 Symmetrie: mz KS: X:O(1) Y:O(8) AX1:O0.190599 AX2:O0.189239 Kappa=0.998291;=0.844465;=0.844465;=0.844465;=0.844465;=0.844465; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitrobenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitrobenzene !Degree of planarity (1 is planar): 1.000000. N2o2o@6c 4.9998 0.0000 -0.0080 -0.0145 0.0000 -0.2057 0.0000 0.0000 0.0224 -0.0298 0.0000 -0.0003 -0.0013 0.0000 0.0000 0.3358 0.0423 0.0170 0.0000 0.0000 0.0081 -0.0093 0.0000 0.0000 -0.0172 -0.0362 Symmetrie: mz KS: X:O(1) Y:O(9) AX1:O0.192151 AX2:O0.192122 Kappa=0.999556;=0.842726;=0.842726;=0.842726;=0.842726;=0.842726; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitrosylbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitrosylbenzene !Degree of planarity (1 is planar): 1.000000. N2o@6c 4.9813 0.0000 -0.0689 -0.1114 0.0000 -0.2023 0.0000 0.0000 -0.0106 0.0780 0.0000 -0.0102 -0.0395 0.0000 0.0000 0.1400 -0.0191 -0.0018 0.0000 0.0000 0.0123 0.0042 0.0000 0.0000 0.0216 0.0264 Symmetrie: mz KS: X:O(1) Y:C(3) AX1:O0.202810 AX2:C0.026166 Kappa=1.007341;=1.056870;=1.056870;=1.056870;=1.056870;=1.056870; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyanide_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyanide !Degree of planarity (1 is planar): 1.000000. N3c 5.0100 0.0000 0.0000 0.0000 -0.0003 0.1996 0.0000 0.0000 0.0000 0.0000 0.0262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:DUM0 AX1:C0.291610 Kappa=1.000198;=1.023595;=1.023595;=1.023595;=1.023595;=1.023595; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylisothiocyanate !Degree of planarity (1 is planar): 1.000000. N3c1.5s 5.3095 0.0000 0.0000 0.0000 0.0694 0.3242 0.0000 0.0000 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:S(3) AX1:C0.304090 AX2:S0.096170 Kappa=0.990623;=0.774291;=0.774291;=0.774291;=0.774291;=0.774291; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylisothiocyanate !Degree of planarity (1 is planar): 1.000000. N3c@6c 5.1668 0.0000 0.0000 -0.0325 0.0524 0.1145 0.0000 -0.0164 -0.0282 0.0000 0.0271 0.0000 0.0864 0.0328 0.0000 0.0000 -0.0035 0.0094 0.0000 0.0171 0.0020 0.0000 0.0000 0.0039 0.0026 0.0000 Symmetrie: mx KS: Z:C(8) Y:C(5) AX1:C0.274795 AX2:C0.084332 Kappa=1.004956;=0.838039;=0.838039;=0.838039;=0.838039;=0.838039; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azoimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azoimide !Degree of planarity (1 is planar): 1.000000. N3n 4.8915 0.0000 0.0000 0.0000 -0.1240 0.1010 0.0000 0.0000 0.0000 0.0000 0.0411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:N(3) AX1:N0.352748 Kappa=1.012744;=1.027092;=1.027092;=1.027092;=1.027092;=1.027092; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/azoimide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: azoimide !Degree of planarity (1 is planar): 1.000000. N3n2n 5.1821 0.0000 0.1015 -0.0188 0.0000 -0.1852 0.0000 0.0000 0.3205 -0.0042 0.0000 0.0060 -0.0082 0.0000 0.0000 -0.0298 0.0388 -0.0453 0.0000 0.0000 0.0452 -0.0042 0.0000 0.0000 0.0110 0.0013 Symmetrie: mz KS: X:N(1) Y:N(3) AX1:N0.352748 AX2:N0.243243 Kappa=1.001941;=0.807347;=0.807347;=0.807347;=0.807347;=0.807347; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-cyclopropylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-cyclopropylurea !Degree of planarity (1 is planar): 0.660863. N@3c1c1h 4.9656 0.0000 -0.0364 -0.0007 -0.0219 -0.0418 0.0174 0.0030 0.0528 0.0351 0.1288 -0.0043 -0.0032 0.0691 0.0391 -0.0379 -0.0191 0.0207 0.0077 0.0047 -0.0012 0.0039 0.0120 0.0083 0.0023 0.0010 Symmetrie: 1 KS: Z:H(13) Y:C(5) AX2:C0.083206 AX1:H0.032600 Kappa=1.008661;=1.046696;=1.046696;=1.046696;=1.046696;=1.046696; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethyl-1H-imidazol-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethyl-1H-imidazol-2-amine !Degree of planarity (1 is planar): 0.529711. N@5c1c1c 5.1155 0.0000 -0.0096 -0.0561 0.0000 -0.0495 0.0000 0.0000 -0.0699 0.0312 0.0000 -0.1265 0.0532 0.0000 0.0000 0.0423 0.0148 0.0050 0.0000 0.0000 -0.0093 -0.0229 0.0000 0.0000 0.0067 0.0060 Symmetrie: mz KS: X:C(4) Y:DUM1 AX1:C0.083298 Kappa=1.002474;=1.076240;=1.076240;=1.076240;=1.076240;=1.076240; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methylfuran-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methylfuran-2-amine !Degree of planarity (1 is planar): 0.446711. N@5c1c1h 4.9892 0.0000 -0.0593 -0.0186 -0.0093 -0.0372 0.0290 0.0127 0.0499 0.0460 0.1230 -0.0065 0.0050 0.0553 0.0444 -0.0285 -0.0496 0.0125 0.0185 -0.0068 -0.0011 0.0046 0.0162 0.0163 -0.0056 -0.0033 Symmetrie: 1 KS: Z:C(3) Y:C(1) AX1:C0.089642 AX2:C0.013080 Kappa=1.007819;=1.060476;=1.060476;=1.060476;=1.060476;=1.060476; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-amine !Degree of planarity (1 is planar): 0.272771. N@5c1h1h 4.8261 0.0000 -0.0108 -0.0831 0.0000 -0.0401 0.0000 0.0000 -0.0607 0.0385 0.0000 -0.1232 0.0692 0.0000 0.0000 0.0546 0.0048 -0.0110 0.0000 0.0000 -0.0094 -0.0381 0.0000 0.0000 0.0045 0.0083 Symmetrie: mz KS: X:C(2) Y:DUM2 AX1:C0.080012 Kappa=1.015195;=1.012772;=1.012772;=1.012772;=1.012772;=1.012772; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylbenzenamine !Degree of planarity (1 is planar): 0.791905. N@6c1c1c 5.1191 0.0000 0.0045 -0.0338 0.0000 -0.0531 0.0000 0.0000 -0.0659 0.0215 0.0000 -0.1377 0.0340 0.0000 0.0000 0.0349 0.0130 0.0062 0.0000 0.0000 -0.0015 -0.0179 0.0000 0.0000 0.0060 0.0053 Symmetrie: mz KS: X:C(2) Y:DUM1 AX1:C0.077562 Kappa=1.003510;=1.081453;=1.081453;=1.081453;=1.081453;=1.081453; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylbenzeneaminium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 0.000000. N@6c1c1c1h 5.0854 0.0000 -0.0049 0.0083 0.0000 -0.0123 0.0000 0.0000 0.0010 0.0023 0.0000 -0.1250 -0.1804 0.0000 0.0000 0.1626 -0.0504 0.0275 0.0000 0.0000 -0.0319 0.0485 0.0000 0.0000 0.0448 0.0198 Symmetrie: mz KS: X:H(3) Y:C(5) AX2:C0.020101 AX1:H-0.042987 Kappa=0.998582;=0.884149;=0.884149;=0.884149;=0.884149;=0.884149; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-amine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-amine !Degree of planarity (1 is planar): 0.659713. N@6c1c1h 5.0042 0.0000 0.0034 -0.0086 0.0439 0.0721 -0.0249 -0.0368 0.0034 0.0091 0.0279 -0.0135 -0.0346 0.0235 -0.0419 0.1379 0.0092 0.0011 -0.0004 -0.0039 -0.0036 0.0126 -0.0274 -0.0018 -0.0076 0.0011 Symmetrie: 1 KS: X:C(6) Y:C(13) AX1:C0.080351 AX2:C0.017926 Kappa=1.008594;=1.037140;=1.037140;=1.037140;=1.037140;=1.037140; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aniline/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aniline !Degree of planarity (1 is planar): 0.366884. N@6c1h1h 4.7472 0.0000 -0.0017 -0.0913 0.0000 -0.0459 0.0000 0.0000 -0.0603 0.0484 0.0000 -0.1227 0.0463 0.0000 0.0000 0.0496 0.0059 -0.0061 0.0000 0.0000 -0.0062 -0.0317 0.0000 0.0000 0.0030 0.0078 Symmetrie: mz KS: X:C(2) Y:DUM0 AX1:C0.070019 Kappa=1.019854;=0.975975;=0.975975;=0.975975;=0.975975;=0.975975; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furanyl-4H-4.9-diazabenzoazulene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furanyl-4H-4.9-diazabenzoazulene !Degree of planarity (1 is planar): 0.516708. N@6c@5c1h 4.9140 0.0000 0.0493 -0.0090 -0.0100 -0.0345 -0.0173 0.0017 0.0531 -0.0339 0.1174 0.0095 0.0121 0.0605 -0.0436 0.0289 -0.0398 0.0058 -0.0134 -0.0094 -0.0022 -0.0005 -0.0162 0.0117 -0.0091 0.0019 Symmetrie: 1 KS: Z:C(8) Y:C(10) AX1:C0.095471 AX2:C0.041203 Kappa=1.013086;=1.067917;=1.067917;=1.067917;=1.067917;=1.067917; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethylamine !Degree of planarity (1 is planar): 0.855161. N@6c@6c1c 5.1166 0.0000 -0.0075 -0.0283 0.0000 -0.0376 0.0000 0.0000 -0.0777 0.0126 0.0000 -0.1412 0.0307 0.0000 0.0000 0.0454 0.0066 0.0024 0.0000 0.0000 -0.0046 -0.0128 0.0000 0.0000 0.0080 0.0034 Symmetrie: mz KS: X:C(8) Y:DUM8 AX1:C0.008726 Kappa=1.004607;=1.057595;=1.057595;=1.057595;=1.057595;=1.057595; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenoxazine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenoxazine !Degree of planarity (1 is planar): 0.766761. N@6c@6c1h 4.9707 0.0000 0.0022 0.0008 -0.0324 0.0620 0.0139 0.0244 0.0000 -0.0024 -0.0266 -0.0104 -0.0180 -0.0185 0.0343 0.1379 -0.0028 0.0043 0.0029 0.0056 -0.0048 0.0045 0.0232 0.0016 0.0020 -0.0130 Symmetrie: 1 KS: X:C(1) Y:C(9) AX2:C0.070903 AX1:C0.070879 Kappa=1.010453;=1.063564;=1.063564;=1.063564;=1.063564;=1.063564; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetraphenylammonium_cation/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetraphenylammonium_cation !Degree of planarity (1 is planar): 0.000000. N@6c@6c@6c@6c 5.2173 0.0000 0.0000 0.0000 -0.0003 -0.0008 0.0000 0.0000 0.0000 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.1878 0.0449 0.0000 0.0000 0.0000 0.0000 0.0057 0.0694 0.0000 0.0000 Symmetrie: 3 KS: Z:C(3) Y:C(1) AX1:C-0.067237 AX2:C-0.067274 Kappa=0.989070;=0.837977;=0.837977;=0.837977;=0.837977;=0.837977; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-aminoisoquinolin-1-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-aminoisoquinolin-1-one !Degree of planarity (1 is planar): 0.059625. N@6n1h1h 4.8755 0.0000 -0.0660 -0.1095 0.0000 -0.0104 0.0000 0.0000 -0.1320 0.0470 0.0000 -0.1006 0.0831 0.0000 0.0000 0.0684 -0.0071 -0.0069 0.0000 0.0000 -0.0391 -0.0333 0.0000 0.0000 0.0167 0.0142 Symmetrie: mz KS: X:N(3) Y:DUM1 AX1:N0.067859 Kappa=1.007499;=1.052478;=1.052478;=1.052478;=1.052478;=1.052478; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perfluoric_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perfluoric_acid_anion !Degree of planarity (1 is planar): 1.000000. O 6.0507 0.0000 0.0000 0.0000 -0.0516 -0.4791 0.0000 0.0000 0.0006 0.0000 0.0189 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0007 0.0000 Symmetrie: mm2 KS: Z:F(1) Y:O(5) Kappa=0.991897;=1.045687;=1.045687;=1.045687;=1.045687;=1.045687; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetylacetonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetylacetonate_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5c1c] 6.2401 0.0000 -0.0694 0.0011 0.0000 -0.0752 0.0000 0.0000 -0.0618 -0.0049 0.0000 -0.0109 -0.0006 0.0000 0.0000 0.0333 0.0026 -0.0058 0.0000 0.0000 0.0018 -0.0003 0.0000 0.0000 0.0065 0.0014 Symmetrie: mz KS: X:C(2) Y:C(1) AX1:C0.158988 Kappa=0.994770;=1.122744;=1.122744;=1.122744;=1.122744;=1.122744; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-hydroxy-methylene-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-hydroxy-methylene-pentane-2.4-dione !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5c1c]1h 6.0116 0.0000 -0.0399 -0.0680 0.0000 -0.0019 0.0000 0.0000 0.0312 0.0449 0.0000 -0.0176 -0.0117 0.0000 0.0000 0.0506 -0.0267 0.0047 0.0000 0.0000 -0.0036 -0.0016 0.0000 0.0000 0.0115 0.0086 Symmetrie: mz KS: X:H(19) Y:C(4) AX2:C0.096165 AX1:H-0.081263 Kappa=1.005723;=1.143053;=1.143053;=1.143053;=1.143053;=1.143053; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-3-hydroxy-2-methylbut-2-enal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: Z-3-hydroxy-2-methylbut-2-enal !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5c1h] 6.2080 0.0000 -0.0679 -0.0093 0.0000 -0.0832 0.0000 0.0000 -0.0582 0.0043 0.0000 -0.0085 -0.0060 0.0000 0.0000 0.0358 -0.0046 -0.0063 0.0000 0.0000 0.0071 -0.0016 0.0000 0.0000 0.0047 0.0045 Symmetrie: mz KS: X:C(3) Y:C(2) AX1:C0.156198 Kappa=0.997686;=1.122285;=1.122285;=1.122285;=1.122285;=1.122285; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methyl-6-oxo-6H-1.3-dioxin-4-olate_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5c1o] 6.2262 0.0000 -0.0705 -0.0031 0.0000 -0.0544 0.0000 0.0000 -0.0512 -0.0015 0.0000 -0.0136 0.0005 0.0000 0.0000 0.0281 0.0001 -0.0035 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0045 -0.0014 Symmetrie: mz KS: X:C(2) Y:O(3) AX1:C0.173352 Kappa=0.994922;=1.120310;=1.120310;=1.120310;=1.120310;=1.120310; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/Z-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-8-hydroxy-2-(hydroxymethylene)-3.4-dihydronaphthalen-1(2H)-one !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5c@6c] 6.2590 0.0000 -0.0759 -0.0006 0.0000 -0.0666 0.0000 0.0000 -0.0723 0.0009 0.0000 -0.0073 -0.0009 0.0000 0.0000 0.0408 -0.0006 -0.0076 0.0000 0.0000 0.0078 -0.0003 0.0000 0.0000 0.0032 0.0003 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.133277 Kappa=0.995491;=1.030582;=1.030582;=1.030582;=1.030582;=1.030582; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(amino(hydroxy)methylene)cyclohexane-1.3-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(amino(hydroxy)methylene)cyclohexane-1.3-dione !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1.5c]1h 6.1171 0.0000 -0.0557 -0.0521 0.0000 0.0172 0.0000 0.0000 -0.0428 0.0273 0.0000 -0.0089 -0.0179 0.0000 0.0000 0.0515 -0.0170 0.0076 0.0000 0.0000 0.0071 0.0011 0.0000 0.0000 0.0102 0.0100 Symmetrie: mz KS: X:C(9) Y:H(20) AX1:C0.095432 AX2:H-0.066100 Kappa=0.995421;=1.140711;=1.140711;=1.140711;=1.140711;=1.140711; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylurea !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1.5n] 6.2279 0.0000 0.0000 0.0000 -0.0705 -0.0292 0.0000 0.0000 -0.0644 0.0000 0.0312 0.0000 0.0000 0.0091 0.0000 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0050 0.0000 0.0000 0.0000 -0.0015 0.0000 Symmetrie: mm2 KS: Z:C(3) Y:N(5) AX1:C0.171729 Kappa=0.995816;=1.151850;=1.151850;=1.151850;=1.151850;=1.151850; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1c] 6.1901 0.0000 0.0000 0.0000 -0.0709 -0.0096 0.0000 0.0000 0.0915 0.0000 0.0289 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0000 -0.0055 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0000 -0.0016 0.0000 Symmetrie: mm2 KS: Z:C(1) X:N(3) AX1:C0.182867 Kappa=0.998358;=1.120694;=1.120694;=1.120694;=1.120694;=1.120694; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylformamid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N.N-dimethylformamid !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1h] 6.1932 0.0000 0.0000 0.0000 -0.0688 -0.0058 0.0000 0.0000 -0.0872 0.0000 0.0298 0.0000 0.0000 0.0094 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 0.0003 0.0000 Symmetrie: mm2 KS: Z:C(10) Y:N(1) AX1:C0.183629 Kappa=0.998160;=1.146608;=1.146608;=1.146608;=1.146608;=1.146608; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylurea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylurea !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1n] 6.2074 0.0000 -0.0696 -0.0014 0.0000 -0.0565 0.0000 0.0000 -0.0563 -0.0029 0.0000 -0.0125 -0.0004 0.0000 0.0000 0.0283 -0.0019 0.0002 0.0000 0.0000 -0.0026 -0.0013 0.0000 0.0000 0.0087 -0.0054 Symmetrie: mz KS: X:C(2) Y:N(3) AX1:C0.180888 Kappa=0.996577;=1.171441;=1.171441;=1.171441;=1.171441;=1.171441; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N.N-dimethylaminoformate/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N,N-dimethylaminoformate !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n1o] 6.2102 0.0000 0.0000 0.0000 -0.0698 -0.0193 0.0000 0.0000 0.0651 0.0000 0.0286 0.0000 0.0000 -0.0071 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0047 0.0000 0.0000 0.0000 0.0006 0.0000 Symmetrie: mm2 KS: Z:C(10) Y:DUM0 AX1:C0.183244 Kappa=0.996965;=1.156949;=1.156949;=1.156949;=1.156949;=1.156949; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropylamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropylamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n@3c] 6.2089 0.0000 -0.0672 -0.0010 0.0000 -0.0689 0.0000 0.0000 -0.0533 -0.0009 0.0000 -0.0093 -0.0010 0.0000 0.0000 0.0306 0.0042 -0.0056 0.0000 0.0000 0.0030 0.0004 0.0000 0.0000 0.0066 0.0093 Symmetrie: mz KS: X:C(4) Y:N(6) AX1:C0.179335 Kappa=0.997174;=1.157303;=1.157303;=1.157303;=1.157303;=1.157303; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-3-carboxamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n@5c] 6.1900 0.0000 -0.0695 -0.0022 0.0000 -0.0726 0.0000 0.0000 -0.0578 -0.0006 0.0000 -0.0098 -0.0005 0.0000 0.0000 0.0300 0.0031 -0.0048 0.0000 0.0000 0.0018 0.0002 0.0000 0.0000 0.0083 0.0068 Symmetrie: mz KS: X:C(2) Y:N(1) AX1:C0.179060 Kappa=0.998145;=1.157415;=1.157415;=1.157415;=1.157415;=1.157415; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5n@6c] 6.1882 0.0000 -0.0718 -0.0039 0.0000 -0.0812 0.0000 0.0000 -0.0557 -0.0003 0.0000 -0.0080 -0.0011 0.0000 0.0000 0.0271 -0.0007 -0.0085 0.0000 0.0000 0.0056 0.0001 0.0000 0.0000 -0.0006 -0.0008 Symmetrie: mz KS: X:C(2) Y:N(3) AX1:C0.180184 Kappa=0.998822;=1.118286;=1.118286;=1.118286;=1.118286;=1.118286; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-(dihydroxymethylene)-3-oxobutanal/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-(dihydroxymethylene)-3-oxobutanal !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o1.5c]1h 5.9071 0.0000 -0.0456 -0.0770 0.0000 0.0153 0.0000 0.0000 0.0119 0.0470 0.0000 -0.0155 -0.0107 0.0000 0.0000 0.0410 -0.0294 0.0070 0.0000 0.0000 -0.0052 0.0021 0.0000 0.0000 0.0148 -0.0054 Symmetrie: mz KS: X:H(14) Y:C(6) AX2:C0.109637 AX1:H-0.054195 Kappa=1.010115;=1.119048;=1.119048;=1.119048;=1.119048;=1.119048; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbonate_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o1.5o] 6.4955 0.0000 0.0000 0.0000 -0.0853 -0.0666 0.0000 0.0000 -0.0533 0.0000 0.0474 0.0000 0.0000 0.0107 0.0000 0.0000 0.0000 0.0211 0.0000 0.0000 0.0070 0.0000 0.0000 0.0000 -0.0032 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:O(3) AX1:C0.093800 Kappa=0.977230;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/acetic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: acetic_acid_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o1c] 6.3050 0.0000 -0.0671 -0.0011 0.0000 -0.0538 0.0000 0.0000 -0.0608 0.0013 0.0000 -0.0124 -0.0015 0.0000 0.0000 0.0335 0.0051 -0.0038 0.0000 0.0000 -0.0009 0.0004 0.0000 0.0000 0.0070 0.0056 Symmetrie: mz KS: X:C(2) Y:O(7) AX1:C0.145430 Kappa=0.989501;=1.078251;=1.078251;=1.078251;=1.078251;=1.078251; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formic acid anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o1h] 6.3425 0.0000 -0.0662 -0.0037 0.0000 -0.0558 0.0000 0.0000 -0.0557 0.0002 0.0000 -0.0134 -0.0016 0.0000 0.0000 0.0355 0.0049 -0.0036 0.0000 0.0000 -0.0020 0.0007 0.0000 0.0000 0.0097 0.0059 Symmetrie: mz KS: X:C(1) Y:O(3) AX1:C0.148700 Kappa=0.986797;=1.068721;=1.068721;=1.068721;=1.068721;=1.068721; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl(phenyl)carbamate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o1n] 6.2767 0.0000 -0.0684 0.0022 0.0000 -0.0437 0.0000 0.0000 -0.0600 0.0108 0.0000 -0.0134 -0.0004 0.0000 0.0000 0.0267 0.0035 -0.0046 0.0000 0.0000 -0.0006 0.0007 0.0000 0.0000 0.0026 0.0041 Symmetrie: mz KS: X:C(3) Y:O(5) AX1:C0.159562 Kappa=0.993298;=1.127746;=1.127746;=1.127746;=1.127746;=1.127746; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopropanecarboxylate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopropanecarboxylate_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o@3c] 6.2461 0.0000 -0.0575 0.0001 0.0000 -0.0492 0.0000 0.0000 -0.0542 0.0002 0.0000 -0.0121 -0.0011 0.0000 0.0000 0.0309 0.0045 -0.0016 0.0000 0.0000 0.0005 -0.0002 0.0000 0.0000 0.0044 0.0041 Symmetrie: mz KS: X:C(2) Y:O(3) AX1:C0.144094 Kappa=0.990973;=1.172317;=1.172317;=1.172317;=1.172317;=1.172317; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzoic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzoic acid anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1.5o@6c] 6.2893 0.0000 -0.0650 0.0003 0.0000 -0.0573 0.0000 0.0000 -0.0586 0.0011 0.0000 -0.0124 -0.0013 0.0000 0.0000 0.0316 0.0065 -0.0056 0.0000 0.0000 0.0002 -0.0003 0.0000 0.0000 0.0052 0.0079 Symmetrie: mz KS: X:C(6) Y:O(12) AX1:C0.147331 Kappa=0.992090;=1.105075;=1.105075;=1.105075;=1.105075;=1.105075; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-amino-hydroxy-methylene-pentane-2.4-dione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-amino-hydroxy-methylene-pentane-2.4-dione !Degree of planarity (1 is planar): 1.000000. O1.5c[1c1c] 6.2023 0.0000 -0.0708 -0.0056 0.0000 -0.1016 0.0000 0.0000 -0.0702 -0.0063 0.0000 -0.0069 -0.0030 0.0000 0.0000 0.0366 -0.0053 -0.0060 0.0000 0.0000 0.0029 0.0006 0.0000 0.0000 0.0042 -0.0069 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.166355 Kappa=0.997204;=1.094333;=1.094333;=1.094333;=1.094333;=1.094333; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-carbamoyl-3-oxocyclohex-1-enolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-carbamoyl-3-oxocyclohex-1-enolate !Degree of planarity (1 is planar): 1.000000. O1.5c[1n1c] 6.2198 0.0000 -0.0718 -0.0057 0.0000 -0.0726 0.0000 0.0000 -0.0579 0.0066 0.0000 -0.0095 -0.0008 0.0000 0.0000 0.0277 -0.0029 -0.0068 0.0000 0.0000 0.0042 0.0002 0.0000 0.0000 -0.0004 -0.0008 Symmetrie: mz KS: X:C(2) Y:N(3) AX1:C0.170956 Kappa=0.995772;=1.107886;=1.107886;=1.107886;=1.107886;=1.107886; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/urea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: urea !Degree of planarity (1 is planar): 1.000000. O1.5c[1n1n] 6.1989 0.0000 0.0000 0.0000 -0.0721 -0.0211 0.0000 0.0000 0.0754 0.0000 0.0320 0.0000 0.0000 -0.0098 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0000 -0.0001 0.0000 Symmetrie: mm2 KS: Z:C(4) X:N(1) AX1:C0.183590 Kappa=0.996796;=1.146904;=1.146904;=1.146904;=1.146904;=1.146904; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phenyl-1H-pyrrole-3-carboxamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phenyl-1H-pyrrole-3-carboxamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1n@5c] 6.1928 0.0000 -0.0710 -0.0019 0.0000 -0.0827 0.0000 0.0000 -0.0593 -0.0068 0.0000 -0.0093 -0.0005 0.0000 0.0000 0.0289 0.0030 -0.0074 0.0000 0.0000 0.0040 -0.0003 0.0000 0.0000 0.0003 0.0045 Symmetrie: mz KS: X:C(14) Y:N(7) AX1:C0.179090 Kappa=0.998889;=1.134463;=1.134463;=1.134463;=1.134463;=1.134463; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-methyl-N-phenylbenzamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-methyl-N-phenylbenzamide !Degree of planarity (1 is planar): 1.000000. O1.5c[1n@6c] 6.1684 0.0000 -0.0845 -0.0039 0.0000 -0.0905 0.0000 0.0000 -0.0661 -0.0057 0.0000 -0.0085 -0.0016 0.0000 0.0000 0.0252 0.0000 -0.0085 0.0000 0.0000 0.0053 -0.0001 0.0000 0.0000 -0.0034 -0.0007 Symmetrie: mz KS: X:C(4) Y:N(2) AX1:C0.179320 Kappa=1.000147;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanebis(thioate)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanebis(thioate)_anion !Degree of planarity (1 is planar): 1.000000. O1.5c[1s1c] 6.2648 0.0000 -0.0675 -0.0013 0.0000 -0.0780 0.0000 0.0000 -0.0531 0.0014 0.0000 -0.0109 0.0000 0.0000 0.0000 0.0354 -0.0025 -0.0035 0.0000 0.0000 0.0010 -0.0008 0.0000 0.0000 0.0069 -0.0013 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.168396 Kappa=0.991678;=1.091781;=1.091781;=1.091781;=1.091781;=1.091781; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-furan-3-yl-ethanone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-furan-3-yl-ethanone !Degree of planarity (1 is planar): 1.000000. O1.5c[@5c1c] 6.1527 0.0000 -0.0697 -0.0017 0.0000 -0.1216 0.0000 0.0000 -0.0595 -0.0018 0.0000 -0.0051 -0.0014 0.0000 0.0000 0.0298 -0.0007 -0.0108 0.0000 0.0000 0.0077 -0.0002 0.0000 0.0000 -0.0008 -0.0004 Symmetrie: mz KS: X:C(2) Y:C(4) AX1:C0.183111 Kappa=1.000548;=1.098506;=1.098506;=1.098506;=1.098506;=1.098506; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/indol-3-carbaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: indol-3-carbaldehyde !Degree of planarity (1 is planar): 1.000000. O1.5c[@5c1h] 6.1558 0.0000 -0.0678 -0.0013 0.0000 -0.1193 0.0000 0.0000 -0.0573 -0.0005 0.0000 -0.0064 -0.0016 0.0000 0.0000 0.0342 0.0043 -0.0098 0.0000 0.0000 0.0056 -0.0009 0.0000 0.0000 0.0038 0.0089 Symmetrie: mz KS: X:C(10) Y:C(9) AX1:C0.183310 Kappa=1.000930;=1.125649;=1.125649;=1.125649;=1.125649;=1.125649; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-oxo-2-phenylacetaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-oxo-2-phenylacetaldehyde !Degree of planarity (1 is planar): 1.000000. O1.5c[@6c1c] 6.1339 0.0000 0.0000 0.0000 -0.0699 0.0137 0.0000 0.0000 -0.1384 0.0000 0.0313 0.0000 0.0000 0.0129 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0072 0.0000 0.0000 0.0000 -0.0019 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(5) AX1:C0.182249 Kappa=1.001699;=1.100905;=1.100905;=1.100905;=1.100905;=1.100905; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzophenon/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzophenon !Degree of planarity (1 is planar): 1.000000. O1.5c[@6c@6c] 6.1533 0.0000 0.0000 0.0000 -0.0688 0.0015 0.0000 0.0000 -0.1293 0.0000 0.0340 0.0000 0.0000 0.0139 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 0.0062 0.0000 0.0000 0.0000 -0.0009 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:C(13) AX1:C0.180598 Kappa=1.000784;=1.120549;=1.120549;=1.120549;=1.120549;=1.120549; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/perchloric_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: perchloric_acid_anion !Degree of planarity (1 is planar): 1.000000. O1.5cl[1.5o1.5o1.5o] 6.4608 0.0000 0.0000 0.0000 -0.0343 -0.0847 0.0000 0.0000 -0.0002 0.0000 0.0289 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0148 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 -0.0001 0.0000 Symmetrie: mm2 KS: Z:Cl(1) Y:O(5) AX1:Cl0.183000 Kappa=0.982352;=1.752513;=1.752513;=1.752513;=1.752513;=1.752513; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/nitrate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: nitrate anion !Degree of planarity (1 is planar): 1.000000. O1.5n[1.5o1.5o] 6.3664 0.0000 0.0000 0.0000 -0.0936 -0.1270 0.0000 0.0000 0.0798 0.0000 0.0406 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0000 -0.0013 0.0000 Symmetrie: mm2 KS: Z:N(1) X:O(3) AX1:N0.157160 Kappa=0.986318;=1.084479;=1.084479;=1.084479;=1.084479;=1.084479; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(E)-1-(methylamino)-2-nitroethenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (E)-1-(methylamino)-2-nitroethenol !Degree of planarity (1 is planar): 1.000000. O1.5n[1.5o1c] 6.1588 0.0000 -0.1053 0.0030 0.0000 -0.0266 0.0000 0.0000 -0.1456 -0.0002 0.0000 -0.0149 0.0005 0.0000 0.0000 0.0322 0.0084 -0.0010 0.0000 0.0000 -0.0005 -0.0001 0.0000 0.0000 0.0078 0.0075 Symmetrie: mz KS: X:N(6) Y:O(8) AX1:N0.155809 Kappa=0.998454;=1.063870;=1.063870;=1.063870;=1.063870;=1.063870; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/E-azoxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: E-azoxybenzene !Degree of planarity (1 is planar): 1.000000. O1.5n[2n@6c] 6.2114 0.0000 -0.1033 -0.0022 0.0000 -0.0251 0.0000 0.0000 -0.1472 -0.0058 0.0000 -0.0186 0.0003 0.0000 0.0000 0.0305 -0.0006 -0.0043 0.0000 0.0000 0.0002 -0.0004 0.0000 0.0000 0.0002 -0.0009 Symmetrie: mz KS: X:N(2) Y:N(9) AX1:N0.161090 Kappa=0.997679;=1.073665;=1.073665;=1.073665;=1.073665;=1.073665; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-dinitroethene-1.1-diamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-dinitroethene-1.1-diamine !Degree of planarity (1 is planar): 1.000000. O1.5n[2o1c] 6.1451 0.0000 -0.0972 0.0011 0.0000 -0.0390 0.0000 0.0000 -0.1364 0.0055 0.0000 -0.0174 -0.0002 0.0000 0.0000 0.0333 0.0047 0.0028 0.0000 0.0000 -0.0049 -0.0001 0.0000 0.0000 0.0099 0.0032 Symmetrie: mz KS: X:N(5) Y:O(6) AX1:N0.165726 Kappa=0.998041;=1.120930;=1.120930;=1.120930;=1.120930;=1.120930; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrobenzenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrobenzenamine !Degree of planarity (1 is planar): 1.000000. O1.5n[2o@6c] 6.1471 0.0000 0.0000 0.0000 -0.1094 -0.1112 0.0000 0.0000 -0.1097 0.0000 0.0375 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 -0.0014 0.0000 Symmetrie: mm2 KS: Z:N(4) Y:O(6) AX1:N0.175305 Kappa=1.000254;=1.037783;=1.037783;=1.037783;=1.037783;=1.037783; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-nitrosophenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-nitrosophenol !Degree of planarity (1 is planar): 1.000000. O1.5n[@6c] 6.1984 0.0000 -0.0789 -0.0122 0.0000 -0.1121 0.0000 0.0000 -0.1159 -0.0003 0.0000 -0.0067 -0.0046 0.0000 0.0000 0.0522 -0.0014 -0.0094 0.0000 0.0000 0.0090 0.0021 0.0000 0.0000 0.0073 -0.0005 Symmetrie: mz KS: X:N(2) Y:C(3) AX1:N0.174830 Kappa=0.999952;=1.088690;=1.088690;=1.088690;=1.088690;=1.088690; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dihydrogenphosphate !Degree of planarity (1 is planar): 1.000000. O1.5p[1.5o1o1o] 5.9599 0.0000 0.0000 0.0000 -0.0814 -0.0234 0.0000 0.0000 0.0028 0.0000 0.0137 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.0002 0.0000 Symmetrie: mm2 KS: Z:P(1) Y:O(7) AX1:P0.154194 Kappa=1.003306;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphinoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphinoxid !Degree of planarity (1 is planar): 1.000000. O1.5p[1h1h1h] 6.0690 0.0000 0.0000 0.0000 -0.0567 -0.0233 0.0000 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:H(3) AX1:P0.174990 Kappa=0.998628;=1.385999;=1.385999;=1.385999;=1.385999;=1.385999; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_triamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_triamide !Degree of planarity (1 is planar): 1.000000. O1.5p[1n1n1n] 6.0801 0.0000 0.0000 0.0000 -0.0571 -0.0150 0.0000 0.0000 -0.0034 0.0000 0.0121 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:N(1) AX1:P0.181553 Kappa=0.998523;=1.305072;=1.305072;=1.305072;=1.305072;=1.305072; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphonic_acid !Degree of planarity (1 is planar): 1.000000. O1.5p[1o1o1c] 6.0367 0.0000 0.0000 0.0000 -0.0623 -0.0094 0.0000 0.0000 -0.0012 0.0000 0.0106 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0005 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:O(3) AX1:P0.183175 Kappa=1.000990;=1.257088;=1.257088;=1.257088;=1.257088;=1.257088; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 1.000000. O1.5p[1o@6c1c] 6.0306 0.0000 0.0000 0.0000 -0.0599 -0.0105 0.0000 0.0000 -0.0061 0.0000 0.0118 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0006 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:H(15) AX1:P0.177798 Kappa=1.001371;=1.285804;=1.285804;=1.285804;=1.285804;=1.285804; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphineoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphineoxide !Degree of planarity (1 is planar): 1.000000. O1.5p[@6c@6c@6c] 6.2770 0.0000 0.0000 0.0000 -0.0615 -0.0291 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(4) Y:H(29) AX1:P0.167219 Kappa=0.992072;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:33 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurmonoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurmonoxide !Degree of planarity (1 is planar): 1.000000. O1.5s 6.1602 0.0000 0.0000 0.0000 -0.0398 0.0042 0.0000 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:DUM0 AX1:S0.153840 Kappa=0.995920;=1.783043;=1.783043;=1.783043;=1.783043;=1.783043; !!!Here ends Entry from Mon Jan 22 16:33:33 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphuric_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphuric acid anion !Degree of planarity (1 is planar): 1.000000. O1.5s[1.5o1.5o1.5o] 6.0637 0.0000 0.0000 0.0000 -0.2719 -0.2195 0.0000 0.0000 0.0003 0.0000 -0.0183 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 -0.0005 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:O(5) AX1:S0.139620 Kappa=1.005505;=0.622551;=0.622551;=0.622551;=0.622551;=0.622551; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfothioate_anion !Degree of planarity (1 is planar): 1.000000. O1.5s[1.5o1.5o1s] 6.4062 0.0000 0.0000 0.0000 -0.0457 -0.0547 0.0000 0.0000 -0.0038 0.0000 0.0215 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(3) AX1:S0.158747 Kappa=0.983792;=1.330414;=1.330414;=1.330414;=1.330414;=1.330414; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsulfonate_anion !Degree of planarity (1 is planar): 1.000000. O1.5s[1.5o1.5o@6c] 6.1636 0.0000 0.0000 0.0000 -0.0527 -0.0468 0.0000 0.0000 -0.0063 0.0000 0.0178 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0013 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:O(4) AX1:S0.179578 Kappa=0.995418;=1.345389;=1.345389;=1.345389;=1.345389;=1.345389; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylsulfoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylsulfoxide !Degree of planarity (1 is planar): 1.000000. O1.5s[1c1c] 6.3356 0.0000 0.0000 0.0000 -0.0464 -0.0657 0.0000 0.0000 0.0025 0.0000 0.0197 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 -0.0050 0.0000 Symmetrie: mm2 KS: Z:S(1) Y:C(2) AX1:S0.152669 Kappa=0.986758;=1.530019;=1.530019;=1.530019;=1.530019;=1.530019; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 1.000000. O1.5s[2o1.5n@6c] 6.1119 0.0000 0.0000 0.0000 -0.0568 -0.0469 0.0000 0.0000 0.0029 0.0000 0.0157 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0013 0.0000 Symmetrie: chemcon?? KS: Z:S(2) Y:O(1) AX1:S0.176073 Kappa=0.998624;=1.332140;=1.332140;=1.332140;=1.332140;=1.332140; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrogensulfate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrogensulfate_anion !Degree of planarity (1 is planar): 1.000000. O1.5s[2o1.5o1o] 6.4129 0.0000 0.0000 0.0000 -0.0334 -0.0419 0.0000 0.0000 -0.0027 0.0000 0.0216 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0010 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(4) AX1:S0.183611 Kappa=0.983594;=1.844168;=1.844168;=1.844168;=1.844168;=1.844168; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 1.000000. O1.5s[@5c1c] 6.3447 0.0000 0.0000 0.0000 -0.0469 -0.0683 0.0000 0.0000 0.0066 0.0000 0.0229 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0055 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(4) AX1:S0.147817 Kappa=0.986466;=1.553434;=1.553434;=1.553434;=1.553434;=1.553434; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylsulfinyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylsulfinyl-furan !Degree of planarity (1 is planar): 1.000000. O1.5s[@6c@5c] 6.3042 0.0000 0.0000 0.0000 -0.0474 -0.0655 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:H(17) AX1:S0.154297 Kappa=0.989477;=1.539612;=1.539612;=1.539612;=1.539612;=1.539612; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfinyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfinyl-benzene !Degree of planarity (1 is planar): 1.000000. O1.5s[@6c@6c] 6.3137 0.0000 0.0000 0.0000 -0.0491 -0.0666 0.0000 0.0000 0.0034 0.0000 0.0226 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0071 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:C(3) AX1:S0.153677 Kappa=0.989106;=1.537777;=1.537777;=1.537777;=1.537777;=1.537777; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylether/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylether !Degree of planarity (1 is planar): 1.000000. O1c1c 6.2106 0.0000 0.0000 0.0000 -0.0928 -0.0040 0.0000 0.0000 0.1139 0.0000 -0.0376 0.0000 0.0000 -0.0650 0.0000 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0000 0.0002 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(3) AX2:C-0.010763 Kappa=0.996670;=1.161784;=1.161784;=1.161784;=1.161784;=1.161784; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanol !Degree of planarity (1 is planar): 1.000000. O1c1h 6.0788 0.0000 -0.0536 -0.0866 0.0000 0.1041 0.0000 0.0000 -0.0280 0.0420 0.0000 -0.0147 -0.0263 0.0000 0.0000 0.0650 -0.0215 0.0106 0.0000 0.0000 0.0042 0.0027 0.0000 0.0000 0.0149 0.0153 Symmetrie: mz KS: X:C(3) Y:H(2) AX2:H0.015280 AX1:C-0.022595 Kappa=1.001632;=1.113461;=1.113461;=1.113461;=1.113461;=1.113461; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/water/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: water !Degree of planarity (1 is planar): 1.000000. O1h1h 5.6712 0.0000 0.0000 0.0000 -0.1631 -0.0141 0.0000 0.0000 0.1315 0.0000 -0.0386 0.0000 0.0000 -0.0611 0.0000 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0269 0.0000 0.0000 0.0000 0.0045 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:H(2) AX2:H0.014230 Kappa=1.023969;=0.927043;=0.927043;=0.927043;=0.927043;=0.927043; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-methylhydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-methylhydroxylamine !Degree of planarity (1 is planar): 1.000000. O1n1c 6.2153 0.0000 -0.0545 -0.0930 0.0000 0.1421 0.0000 0.0000 0.0255 0.0712 0.0000 -0.0128 -0.0289 0.0000 0.0000 0.0719 -0.0138 0.0100 0.0000 0.0000 0.0030 0.0029 0.0000 0.0000 0.0154 0.0122 Symmetrie: mz KS: X:C(3) Y:N(2) AX1:C-0.018607 AX2:N-0.022780 Kappa=0.994721;=1.150731;=1.150731;=1.150731;=1.150731;=1.150731; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxylamine !Degree of planarity (1 is planar): 1.000000. O1n1h 6.0499 0.0000 -0.0676 -0.0941 0.0000 0.1371 0.0000 0.0000 -0.0667 0.0392 0.0000 -0.0218 -0.0227 0.0000 0.0000 0.0709 -0.0233 0.0147 0.0000 0.0000 0.0007 0.0029 0.0000 0.0000 0.0173 0.0195 Symmetrie: mz KS: X:N(1) Y:H(3) AX2:H0.009794 AX1:N-0.017770 Kappa=1.000438;=1.122621;=1.122621;=1.122621;=1.122621;=1.122621; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/peroxide_dianion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: peroxide_dianion !Degree of planarity (1 is planar): 1.000000. O1o 7.0000 0.0000 0.0000 0.0000 -0.0866 -0.2232 0.0000 0.0000 0.0000 0.0000 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(2) Y:DUM0 AX1:O-0.138860 Kappa=0.963539;=1.017519;=1.017519;=1.017519;=1.017519;=1.017519; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenphosphate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenphosphate !Degree of planarity (1 is planar): 1.000000. O1p[1.5o1.5o1o]1c 6.2484 0.0000 -0.0130 -0.0684 0.0000 0.0692 0.0000 0.0000 0.0053 0.0557 0.0000 0.0001 -0.0267 0.0000 0.0000 0.0553 -0.0006 0.0026 0.0000 0.0000 0.0021 -0.0009 0.0000 0.0000 0.0067 0.0075 Symmetrie: mz KS: X:P(1) Y:C(7) AX1:P0.001691 AX2:C-0.010485 Kappa=0.994959;=1.200295;=1.200295;=1.200295;=1.200295;=1.200295; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dihydrogenphosphate !Degree of planarity (1 is planar): 1.000000. O1p[1.5o1.5o1o]1h 6.0919 0.0000 -0.0546 -0.0381 0.0000 0.0575 0.0000 0.0000 -0.0305 0.0306 0.0000 -0.0207 -0.0101 0.0000 0.0000 0.0516 -0.0159 0.0043 0.0000 0.0000 -0.0114 -0.0026 0.0000 0.0000 0.0179 -0.0029 Symmetrie: mz KS: X:H(3) Y:P(1) AX1:H0.014374 AX2:P-0.006360 Kappa=1.000398;=1.199522;=1.199522;=1.199522;=1.199522;=1.199522; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylhydrogenphosphate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylhydrogenphosphate !Degree of planarity (1 is planar): 1.000000. O1p[1.5o1.5o1o]@6c 6.2433 0.0000 -0.0499 -0.0444 0.0000 0.0366 0.0000 0.0000 -0.0443 0.0197 0.0000 -0.0126 -0.0141 0.0000 0.0000 0.0529 0.0052 0.0001 0.0000 0.0000 -0.0007 -0.0034 0.0000 0.0000 0.0151 0.0061 Symmetrie: mz KS: X:C(4) Y:P(2) AX1:C0.057491 AX2:P-0.045565 Kappa=0.996893;=1.213928;=1.213928;=1.213928;=1.213928;=1.213928; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl_hydrogen_methylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. O1p[1.5o1o1c]1c 6.1968 0.0000 -0.0490 -0.0492 0.0000 0.0618 0.0000 0.0000 -0.0414 0.0201 0.0000 -0.0223 -0.0103 0.0000 0.0000 0.0506 -0.0031 0.0015 0.0000 0.0000 -0.0055 -0.0079 0.0000 0.0000 0.0128 0.0103 Symmetrie: mz KS: X:C(4) Y:P(2) AX2:P0.059383 AX1:C-0.037758 Kappa=0.997570;=1.184842;=1.184842;=1.184842;=1.184842;=1.184842; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphonic_acid !Degree of planarity (1 is planar): 1.000000. O1p[1.5o1o1c]1h 6.0315 0.0000 -0.0628 -0.0483 0.0000 0.0583 0.0000 0.0000 -0.0307 0.0267 0.0000 -0.0203 -0.0066 0.0000 0.0000 0.0527 -0.0119 0.0048 0.0000 0.0000 -0.0095 -0.0037 0.0000 0.0000 0.0213 0.0065 Symmetrie: mz KS: X:H(6) Y:P(2) AX2:P0.044765 AX1:H0.011481 Kappa=1.004101;=1.119527;=1.119527;=1.119527;=1.119527;=1.119527; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 1.000000. O1p[1.5o@6c1c]1h 6.0373 0.0000 -0.0648 -0.0473 0.0000 0.0621 0.0000 0.0000 -0.0311 0.0238 0.0000 -0.0228 -0.0091 0.0000 0.0000 0.0508 -0.0106 0.0039 0.0000 0.0000 -0.0104 -0.0052 0.0000 0.0000 0.0189 0.0047 Symmetrie: mz KS: X:H(11) Y:P(2) AX2:P0.031983 AX1:H0.011406 Kappa=1.003431;=1.115465;=1.115465;=1.115465;=1.115465;=1.115465; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenmethylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenmethylphosphonate !Degree of planarity (1 is planar): 1.000000. O1p[2o1o1c]1c 6.1848 0.0000 -0.0458 -0.0478 0.0000 0.0593 0.0000 0.0000 -0.0427 0.0197 0.0000 -0.0218 -0.0109 0.0000 0.0000 0.0503 -0.0006 0.0020 0.0000 0.0000 -0.0017 -0.0088 0.0000 0.0000 0.0134 0.0146 Symmetrie: mz KS: X:C(5) Y:P(2) AX2:P0.056169 AX1:C-0.031963 Kappa=0.998072;=1.211995;=1.211995;=1.211995;=1.211995;=1.211995; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenmethylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenmethylphosphonate !Degree of planarity (1 is planar): 1.000000. O1p[2o1o1c]1h 6.0399 0.0000 -0.0601 -0.0466 0.0000 0.0576 0.0000 0.0000 -0.0328 0.0267 0.0000 -0.0206 -0.0075 0.0000 0.0000 0.0503 -0.0093 0.0043 0.0000 0.0000 -0.0132 -0.0032 0.0000 0.0000 0.0126 0.0003 Symmetrie: mz KS: X:H(10) Y:P(2) AX2:P0.037728 AX1:H0.011235 Kappa=1.002877;=1.139676;=1.139676;=1.139676;=1.139676;=1.139676; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenyl_hydrogen_methylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenyl_hydrogen_methylphosphonate_anion !Degree of planarity (1 is planar): 1.000000. O1p[2o1o1c]@6c 6.2544 0.0000 0.0000 0.0000 -0.0528 -0.0626 0.0000 0.0000 0.0282 0.0000 0.0676 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0141 0.0000 0.0000 0.0084 0.0000 0.0000 0.0000 -0.0007 0.0000 Symmetrie: mm2 KS: Z:C(4) Y:P(2) AX2:P0.045527 AX1:C0.005712 Kappa=0.995648;=1.099570;=1.099570;=1.099570;=1.099570;=1.099570; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid2/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_acid2 !Degree of planarity (1 is planar): 1.000000. O1p[2o1o1o]1h 5.9815 0.0000 -0.0272 -0.0756 0.0000 0.0605 0.0000 0.0000 0.0026 0.0396 0.0000 0.0019 -0.0232 0.0000 0.0000 0.0508 -0.0123 0.0029 0.0000 0.0000 0.0106 0.0041 0.0000 0.0000 0.0042 0.0155 Symmetrie: mz KS: X:P(1) Y:H(6) AX1:P0.061780 AX2:H0.011963 Kappa=1.006134;=1.144766;=1.144766;=1.144766;=1.144766;=1.144766; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphonic_acid !Degree of planarity (1 is planar): 1.000000. O1p[2o1o@6c]1h 6.0186 0.0000 -0.0604 -0.0482 0.0000 0.0604 0.0000 0.0000 -0.0301 0.0259 0.0000 -0.0218 -0.0079 0.0000 0.0000 0.0514 -0.0097 0.0054 0.0000 0.0000 -0.0098 -0.0024 0.0000 0.0000 0.0157 0.0071 Symmetrie: mz KS: X:H(11) Y:P(2) AX2:P0.052939 AX1:H0.010972 Kappa=1.004718;=1.145861;=1.145861;=1.145861;=1.145861;=1.145861; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrogensulfate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrogensulfate_anion !Degree of planarity (1 is planar): 1.000000. O1s[2o1.5o1.5o]1h 6.1110 0.0000 -0.0201 0.0879 0.0000 0.0972 0.0000 0.0000 -0.0050 -0.0409 0.0000 -0.0150 0.0253 0.0000 0.0000 0.0538 0.0296 0.0112 0.0000 0.0000 0.0008 -0.0016 0.0000 0.0000 0.0208 -0.0043 Symmetrie: mz KS: X:S(2) Y:O(3) AX1:S-0.031627 Kappa=0.997397;=1.097644;=1.097644;=1.097644;=1.097644;=1.097644; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurothioic-O.O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurothioic-O.O-acid !Degree of planarity (1 is planar): 1.000000. O1s[2o1.5s1o]1h 5.9686 0.0000 -0.0830 -0.0629 0.0000 0.0972 0.0000 0.0000 -0.0052 0.0517 0.0000 -0.0198 -0.0099 0.0000 0.0000 0.0590 -0.0168 0.0047 0.0000 0.0000 -0.0092 -0.0070 0.0000 0.0000 0.0202 0.0066 Symmetrie: mz KS: X:H(6) Y:S(2) AX2:S0.047717 AX1:H0.004612 Kappa=1.006081;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurous_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurous_acid !Degree of planarity (1 is planar): 1.000000. O1s[2o1o]1h 6.1768 0.0000 -0.0553 -0.0355 0.0000 0.0663 0.0000 0.0000 -0.0155 0.0408 0.0000 -0.0213 -0.0122 0.0000 0.0000 0.0542 -0.0174 0.0047 0.0000 0.0000 -0.0083 -0.0037 0.0000 0.0000 0.0203 0.0038 Symmetrie: mz KS: X:H(5) Y:S(2) AX2:S0.011201 AX1:H0.004130 Kappa=0.994703;=1.225685;=1.225685;=1.225685;=1.225685;=1.225685; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylmethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylmethanesulfonate !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1c]1c 6.2401 0.0000 -0.0471 -0.0536 0.0000 0.0874 0.0000 0.0000 -0.0174 0.0386 0.0000 -0.0202 -0.0159 0.0000 0.0000 0.0521 -0.0051 0.0039 0.0000 0.0000 -0.0033 -0.0050 0.0000 0.0000 0.0130 0.0067 Symmetrie: mz KS: X:C(4) Y:S(2) AX2:S0.037622 AX1:C-0.046486 Kappa=0.995299;=1.222721;=1.222721;=1.222721;=1.222721;=1.222721; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1cl]1h 6.0755 0.0000 -0.0510 -0.0493 0.0000 0.0696 0.0000 0.0000 0.0018 0.0414 0.0000 -0.0222 -0.0105 0.0000 0.0000 0.0572 -0.0116 0.0046 0.0000 0.0000 -0.0065 -0.0026 0.0000 0.0000 0.0127 0.0087 Symmetrie: mz KS: X:H(6) Y:S(2) AX2:S0.054980 AX1:H0.005827 Kappa=0.999653;=1.297954;=1.297954;=1.297954;=1.297954;=1.297954; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1f]1h 6.0477 0.0000 -0.0520 -0.0548 0.0000 0.0717 0.0000 0.0000 0.0000 0.0433 0.0000 -0.0217 -0.0097 0.0000 0.0000 0.0577 -0.0114 0.0029 0.0000 0.0000 -0.0069 -0.0023 0.0000 0.0000 0.0114 0.0086 Symmetrie: mz KS: X:H(6) Y:S(2) AX2:S0.064744 AX1:H0.006325 Kappa=1.002477;=1.260277;=1.260277;=1.260277;=1.260277;=1.260277; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsulfamate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsulfamate !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1n]1c 6.2354 0.0000 -0.0478 -0.0561 0.0000 0.0897 0.0000 0.0000 -0.0165 0.0405 0.0000 -0.0205 -0.0164 0.0000 0.0000 0.0534 -0.0050 0.0040 0.0000 0.0000 -0.0029 -0.0048 0.0000 0.0000 0.0135 0.0072 Symmetrie: mz KS: X:C(4) Y:S(2) AX2:S0.033950 AX1:C-0.046487 Kappa=0.995515;=1.213139;=1.213139;=1.213139;=1.213139;=1.213139; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfamic_acid !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1n]1h 6.0887 0.0000 -0.0572 -0.0499 0.0000 0.0796 0.0000 0.0000 -0.0036 0.0475 0.0000 -0.0158 -0.0104 0.0000 0.0000 0.0550 -0.0161 0.0080 0.0000 0.0000 -0.0119 0.0018 0.0000 0.0000 0.0161 0.0085 Symmetrie: mz KS: X:H(8) Y:S(2) AX2:S0.024600 AX1:H0.008525 Kappa=1.001378;=1.186089;=1.186089;=1.186089;=1.186089;=1.186089; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-hydrogen-sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-hydrogen-sulfothioate !Degree of planarity (1 is planar): 1.000000. O1s[2o2o1s]1h 5.9971 0.0000 -0.0857 -0.0466 0.0000 0.1001 0.0000 0.0000 -0.0038 0.0456 0.0000 -0.0145 -0.0147 0.0000 0.0000 0.0545 -0.0241 0.0040 0.0000 0.0000 -0.0080 0.0015 0.0000 0.0000 0.0172 0.0006 Symmetrie: mz KS: X:H(6) Y:S(2) AX1:H0.010249 AX2:S-0.023443 Kappa=1.003191;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonic_acid !Degree of planarity (1 is planar): 1.000000. O1s[2o2o@6c]1h 6.0929 0.0000 -0.0541 -0.0471 0.0000 0.0710 0.0000 0.0000 -0.0039 0.0440 0.0000 -0.0203 -0.0112 0.0000 0.0000 0.0547 -0.0134 0.0046 0.0000 0.0000 -0.0085 -0.0001 0.0000 0.0000 0.0155 0.0046 Symmetrie: mz KS: X:H(16) Y:S(7) AX2:S0.028368 AX1:H0.008278 Kappa=1.001560;=1.239946;=1.239946;=1.239946;=1.239946;=1.239946; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-(phenylsulfonyl)hydroxylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-(phenylsulfonyl)hydroxylamine !Degree of planarity (1 is planar): 1.000000. O1s[2o2o@6c]1n 6.1830 0.0000 -0.0637 -0.0615 0.0000 0.1238 0.0000 0.0000 -0.0504 0.0403 0.0000 -0.0234 -0.0158 0.0000 0.0000 0.0574 -0.0103 0.0093 0.0000 0.0000 -0.0100 -0.0052 0.0000 0.0000 0.0156 0.0054 Symmetrie: mz KS: X:N(1) Y:S(3) AX2:S0.002325 AX1:N-0.024291 Kappa=0.997637;=1.189221;=1.189221;=1.189221;=1.189221;=1.189221; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methoxytrimethylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methoxytrimethylsilane !Degree of planarity (1 is planar): 1.000000. O1si[1c1c1c]1c 6.1150 0.0000 -0.0025 -0.0643 0.0000 0.0515 0.0000 0.0000 0.0099 0.0567 0.0000 0.0076 -0.0258 0.0000 0.0000 0.0473 0.0159 0.0002 0.0000 0.0000 0.0072 -0.0022 0.0000 0.0000 0.0031 0.0176 Symmetrie: mz KS: X:Si(2) Y:C(5) AX1:Si0.018496 AX2:C-0.013663 Kappa=1.001274;=1.179654;=1.179654;=1.179654;=1.179654;=1.179654; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silamethypropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silamethypropan-2-ol !Degree of planarity (1 is planar): 1.000000. O1si[1c1c1c]1h 5.9426 0.0000 -0.0643 -0.0436 0.0000 0.0512 0.0000 0.0000 -0.0493 0.0123 0.0000 -0.0269 -0.0073 0.0000 0.0000 0.0505 -0.0057 0.0049 0.0000 0.0000 -0.0088 -0.0040 0.0000 0.0000 0.0154 0.0062 Symmetrie: mz KS: X:H(12) Y:Si(2) AX1:H0.017443 AX2:Si0.011746 Kappa=1.009092;=1.099713;=1.099713;=1.099713;=1.099713;=1.099713; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/silaamindihydroxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: silaamindihydroxid !Degree of planarity (1 is planar): 1.000000. O1si[1o1n1h]1h 5.9396 0.0000 -0.0067 -0.0768 0.0000 0.0404 0.0000 0.0000 0.0182 0.0468 0.0000 0.0062 -0.0237 0.0000 0.0000 0.0473 0.0001 0.0045 0.0000 0.0000 0.0076 0.0053 0.0000 0.0000 -0.0042 0.0137 Symmetrie: mz KS: X:Si(2) Y:H(8) AX1:Si0.034174 AX2:H0.016300 Kappa=1.007086;=1.129787;=1.129787;=1.129787;=1.129787;=1.129787; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silapropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silapropan-2-ol !Degree of planarity (1 is planar): 1.000000. O1si[@6c1c1c]1h 5.9236 0.0000 -0.0686 -0.0463 0.0000 0.0485 0.0000 0.0000 -0.0489 0.0107 0.0000 -0.0240 -0.0061 0.0000 0.0000 0.0469 -0.0031 0.0033 0.0000 0.0000 -0.0089 -0.0055 0.0000 0.0000 0.0162 -0.0008 Symmetrie: mz KS: X:H(11) Y:Si(2) AX1:H0.016895 AX2:Si0.013456 Kappa=1.008424;=1.095759;=1.095759;=1.095759;=1.095759;=1.095759; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/formaldehyde/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: formaldehyde !Degree of planarity (1 is planar): 1.000000. O2c 6.1166 0.0000 0.0000 0.0000 -0.0675 0.0293 0.0000 0.0000 -0.1531 0.0000 0.0283 0.0000 0.0000 0.0172 0.0000 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0113 0.0000 0.0000 0.0000 -0.0026 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:H(3) AX1:C0.198890 Kappa=1.003017;=1.109004;=1.109004;=1.109004;=1.109004;=1.109004; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/aminoxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminoxid !Degree of planarity (1 is planar): 1.000000. O2n 6.1187 0.0000 -0.0977 -0.0056 0.0000 -0.1930 0.0000 0.0000 -0.1120 -0.0070 0.0000 -0.0143 0.0015 0.0000 0.0000 0.0647 0.0035 -0.0159 0.0000 0.0000 0.0077 0.0024 0.0000 0.0000 0.0066 -0.0035 Symmetrie: mz KS: X:N(2) Y:H(3) AX1:N0.216265 Kappa=1.003886;=1.086474;=1.086474;=1.086474;=1.086474;=1.086474; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(diaminophosphoryl)acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(diaminophosphoryl)acetamide !Degree of planarity (1 is planar): 1.000000. O2p[1n1n1n] 6.0514 0.0000 0.0000 0.0000 -0.0587 -0.0119 0.0000 0.0000 0.0034 0.0000 0.0114 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0096 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: mm2 KS: Z:P(5) Y:N(6) AX1:P0.184613 Kappa=0.999956;=1.296539;=1.296539;=1.296539;=1.296539;=1.296539; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenmethylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenmethylphosphonate !Degree of planarity (1 is planar): 1.000000. O2p[1o1o1c] 5.9939 0.0000 0.0000 0.0000 -0.0620 -0.0119 0.0000 0.0000 -0.0009 0.0000 0.0113 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0006 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:O(4) AX1:P0.189088 Kappa=1.002860;=1.275357;=1.275357;=1.275357;=1.275357;=1.275357; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid2/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_acid2 !Degree of planarity (1 is planar): 1.000000. O2p[1o1o1o] 6.0046 0.0000 0.0000 0.0000 -0.0628 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(1) Y:O(2) AX1:P0.189877 Kappa=1.002570;=1.264513;=1.264513;=1.264513;=1.264513;=1.264513; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphonic_acid !Degree of planarity (1 is planar): 1.000000. O2p[1o1o@6c] 5.9677 0.0000 0.0000 0.0000 -0.0726 -0.0095 0.0000 0.0000 -0.0010 0.0000 0.0098 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 -0.0007 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:O(4) AX1:P0.184861 Kappa=1.004718;=1.145861;=1.145861;=1.145861;=1.145861;=1.145861; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 1.000000. O2s[1.5o1.5n@6c] 6.1119 0.0000 0.0000 0.0000 -0.0568 -0.0469 0.0000 0.0000 0.0029 0.0000 0.0157 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0013 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(17) AX1:S0.203597 Kappa=0.998624;=1.332140;=1.332140;=1.332140;=1.332140;=1.332140; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrogensulfate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrogensulfate_anion !Degree of planarity (1 is planar): 1.000000. O2s[1.5o1.5o1o] 6.4129 0.0000 0.0000 0.0000 -0.0334 -0.0419 0.0000 0.0000 -0.0027 0.0000 0.0216 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0000 0.0010 0.0000 Symmetrie: chemcon?? KS: Z:S(2) Y:O(5) AX1:S0.192451 Kappa=0.983594;=1.844168;=1.844168;=1.844168;=1.844168;=1.844168; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurothioic-O.O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurothioic-O.O-acid !Degree of planarity (1 is planar): 1.000000. O2s[1.5s1o1o] 6.0716 0.0000 0.0000 0.0000 -0.0618 -0.0462 0.0000 0.0000 0.0001 0.0000 0.0111 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0016 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:H(6) AX1:S0.208431 Kappa=0.999585;=1.308540;=1.308540;=1.308540;=1.308540;=1.308540; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurous_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurous_acid !Degree of planarity (1 is planar): 1.000000. O2s[1o1o] 6.3224 0.0000 0.0000 0.0000 -0.0350 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(1) AX1:S0.186063 Kappa=0.987481;=1.854668;=1.854668;=1.854668;=1.854668;=1.854668; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsulfonylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsulfonylmethane !Degree of planarity (1 is planar): 1.000000. O2s[2o1c1c] 6.1396 0.0000 0.0000 0.0000 -0.0562 -0.0447 0.0000 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(5) AX1:S0.198271 Kappa=0.996995;=1.369105;=1.369105;=1.369105;=1.369105;=1.369105; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_dichloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_dichloride !Degree of planarity (1 is planar): 1.000000. O2s[2o1cl1cl] 6.0117 0.0000 0.0000 0.0000 -0.0540 -0.0381 0.0000 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:Cl(4) AX1:S0.221300 Kappa=1.003548;=1.435193;=1.435193;=1.435193;=1.435193;=1.435193; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. O2s[2o1cl1o] 6.0379 0.0000 -0.0575 0.0013 0.0000 0.0246 0.0000 0.0000 -0.0297 -0.0088 0.0000 -0.0063 0.0027 0.0000 0.0000 0.0092 -0.0014 -0.0016 0.0000 0.0000 0.0027 0.0006 0.0000 0.0000 -0.0034 0.0003 Symmetrie: mz KS: X:S(2) Y:Cl(1) AX1:S0.225553 Kappa=1.000717;=1.420624;=1.420624;=1.420624;=1.420624;=1.420624; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylchloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylchloride !Degree of planarity (1 is planar): 1.000000. O2s[2o1cl@6c] 6.0747 0.0000 0.0000 0.0000 -0.0532 -0.0372 0.0000 0.0000 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(7) Y:O(9) AX1:S0.212009 Kappa=0.999664;=1.451496;=1.451496;=1.451496;=1.451496;=1.451496; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_difluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_difluoride !Degree of planarity (1 is planar): 1.000000. O2s[2o1f1f] 5.9552 0.0000 0.0000 0.0000 -0.0688 -0.0421 0.0000 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:F(4) AX1:S0.233393 Kappa=1.005879;=1.328646;=1.328646;=1.328646;=1.328646;=1.328646; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsulfonic_acid !Degree of planarity (1 is planar): 1.000000. O2s[2o1f1o] 6.0062 0.0000 -0.0672 -0.0002 0.0000 0.0242 0.0000 0.0000 -0.0335 -0.0021 0.0000 -0.0062 0.0023 0.0000 0.0000 0.0078 0.0007 -0.0027 0.0000 0.0000 0.0026 0.0008 0.0000 0.0000 -0.0046 0.0021 Symmetrie: mz KS: X:S(2) Y:F(1) AX1:S0.231143 Kappa=1.003353;=1.328895;=1.328895;=1.328895;=1.328895;=1.328895; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylfluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylfluoride !Degree of planarity (1 is planar): 1.000000. O2s[2o1f@6c] 6.0495 0.0000 0.0000 0.0000 -0.0617 -0.0376 0.0000 0.0000 0.0079 0.0000 0.0118 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0011 0.0000 0.0000 0.0000 -0.0009 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:F(9) AX1:S0.217953 Kappa=1.002057;=1.340110;=1.340110;=1.340110;=1.340110;=1.340110; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanesulfonamide !Degree of planarity (1 is planar): 1.000000. O2s[2o1n1c] 6.1374 0.0000 0.0000 0.0000 -0.0552 -0.0416 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(5) AX1:S0.203315 Kappa=0.997077;=1.389380;=1.389380;=1.389380;=1.389380;=1.389380; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-sulfamoylethanimidamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-sulfamoylethanimidamide !Degree of planarity (1 is planar): 1.000000. O2s[2o1n1n] 6.1437 0.0000 0.0000 0.0000 -0.0574 -0.0460 0.0000 0.0000 -0.0012 0.0000 0.0158 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0000 Symmetrie: mm2 KS: Z:S(5) Y:H(13) AX1:S0.189594 Kappa=0.997039;=1.341252;=1.341252;=1.341252;=1.341252;=1.341252; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonamide !Degree of planarity (1 is planar): 1.000000. O2s[2o1n@6c] 6.1061 0.0000 0.0000 0.0000 -0.0591 -0.0420 0.0000 0.0000 0.0079 0.0000 0.0141 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0033 0.0000 0.0000 0.0000 -0.0014 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(3) AX1:S0.203389 Kappa=0.998983;=1.341990;=1.341990;=1.341990;=1.341990;=1.341990; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylmethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylmethanesulfonate !Degree of planarity (1 is planar): 1.000000. O2s[2o1o1c] 6.1085 0.0000 0.0000 0.0000 -0.0584 -0.0414 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(6) AX1:S0.206255 Kappa=0.998533;=1.350656;=1.350656;=1.350656;=1.350656;=1.350656; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfamic_acid !Degree of planarity (1 is planar): 1.000000. O2s[2o1o1n] 6.0807 0.0000 0.0000 0.0000 -0.0631 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(4) AX1:S0.219241 Kappa=0.999795;=1.327904;=1.327904;=1.327904;=1.327904;=1.327904; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonic_acid !Degree of planarity (1 is planar): 1.000000. O2s[2o1o@6c] 6.0710 0.0000 0.0000 0.0000 -0.0620 -0.0409 0.0000 0.0000 0.0015 0.0000 0.0134 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0009 0.0000 Symmetrie: mm2 KS: Z:S(7) Y:O(9) AX1:S0.214809 Kappa=1.000623;=1.325175;=1.325175;=1.325175;=1.325175;=1.325175; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-hydrogen-sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-hydrogen-sulfothioate !Degree of planarity (1 is planar): 1.000000. O2s[2o1s1o] 6.0772 0.0000 0.0000 0.0000 -0.0542 -0.0465 0.0000 0.0000 -0.0060 0.0000 0.0162 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0004 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(4) AX1:S0.192366 Kappa=0.998759;=1.380687;=1.380687;=1.380687;=1.380687;=1.380687; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoromethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoromethanesulfonate !Degree of planarity (1 is planar): 1.000000. O2s[2o2o1c] 6.2670 0.0000 0.0000 0.0000 -0.0478 -0.0419 0.0000 0.0000 -0.0105 0.0000 0.0168 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 -0.0003 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(3) AX1:S0.189160 Kappa=0.990461;=1.423882;=1.423882;=1.423882;=1.423882;=1.423882; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)1-H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)1-H-pyrrole !Degree of planarity (1 is planar): 1.000000. O2s[2o@5n@6c] 6.0626 0.0000 -0.0633 -0.0006 0.0000 0.0224 0.0000 0.0000 -0.0339 -0.0012 0.0000 -0.0082 0.0027 0.0000 0.0000 0.0083 0.0010 -0.0015 0.0000 0.0000 0.0018 0.0021 0.0000 0.0000 -0.0045 0.0002 Symmetrie: mz KS: X:S(2) Y:N(9) AX1:S0.209365 Kappa=1.001453;=1.305704;=1.305704;=1.305704;=1.305704;=1.305704; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(methylsulfonyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylsulfonyl-benzene !Degree of planarity (1 is planar): 1.000000. O2s[2o@6c1c] 6.1166 0.0000 0.0000 0.0000 -0.0591 -0.0456 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(10) AX1:S0.197957 Kappa=0.998576;=1.339044;=1.339044;=1.339044;=1.339044;=1.339044; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(phenylsulfonyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(phenylsulfonyl)furan !Degree of planarity (1 is planar): 1.000000. O2s[2o@6c@5c] 6.0971 0.0000 0.0000 0.0000 -0.0608 -0.0456 0.0000 0.0000 0.0091 0.0000 0.0135 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0043 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0012 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:O(14) AX1:S0.199878 Kappa=0.999671;=1.312933;=1.312933;=1.312933;=1.312933;=1.312933; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfonyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfonyl-benzene !Degree of planarity (1 is planar): 1.000000. O2s[2o@6c@6c] 6.1003 0.0000 0.0000 0.0000 -0.0611 -0.0459 0.0000 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(15) AX1:S0.197983 Kappa=0.999645;=1.314458;=1.314458;=1.314458;=1.314458;=1.314458; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbonmonoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbonmonoxide !Degree of planarity (1 is planar): 1.000000. O3c 6.0023 0.0000 0.0000 0.0000 -0.0238 0.1043 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(1) Y:DUM0 AX1:C0.273020 Kappa=1.013031;=1.251847;=1.251847;=1.251847;=1.251847;=1.251847; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilaisonitriledihydroxy-dimer/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilaisonitriledihydroxy-dimer !Degree of planarity (1 is planar): 1.000000. O@33si[#33si#3n#3n1o]1h 5.9322 0.0000 -0.0069 -0.0742 0.0000 0.0440 0.0000 0.0000 0.0158 0.0462 0.0000 0.0065 -0.0240 0.0000 0.0000 0.0492 0.0027 0.0041 0.0000 0.0000 0.0082 0.0062 0.0000 0.0000 -0.0001 0.0147 Symmetrie: mz KS: X:Si(8) Y:H(30) AX1:Si0.039013 AX2:H0.016221 Kappa=1.007632;=1.123169;=1.123169;=1.123169;=1.123169;=1.123169; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethylcyclopropanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethylcyclopropanol !Degree of planarity (1 is planar): 1.000000. O@3c1h 6.0405 0.0000 -0.0502 -0.0913 0.0000 0.1066 0.0000 0.0000 -0.0195 0.0461 0.0000 -0.0152 -0.0254 0.0000 0.0000 0.0639 -0.0213 0.0076 0.0000 0.0000 0.0078 0.0021 0.0000 0.0000 0.0089 0.0192 Symmetrie: mz KS: X:C(2) Y:H(7) AX2:H0.012802 AX1:C-0.015569 Kappa=1.005117;=1.073451;=1.073451;=1.073451;=1.073451;=1.073451; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid !Degree of planarity (1 is planar): 1.000000. O@4c 6.1293 0.0000 0.0000 0.0000 -0.0626 0.0133 0.0000 0.0000 -0.1032 0.0000 0.0332 0.0000 0.0000 0.0155 0.0000 0.0000 0.0000 0.0040 0.0000 0.0000 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:C(3) AX1:C0.204484 Kappa=1.001152;=1.180724;=1.180724;=1.180724;=1.180724;=1.180724; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/quadratic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: quadratic_acid !Degree of planarity (1 is planar): 1.000000. O@4c1h 6.0000 0.0000 -0.0468 -0.0768 0.0000 0.0542 0.0000 0.0000 -0.0192 0.0402 0.0000 -0.0079 -0.0233 0.0000 0.0000 0.0665 -0.0165 0.0082 0.0000 0.0000 0.0048 0.0017 0.0000 0.0000 0.0177 0.0155 Symmetrie: mz KS: X:C(3) Y:C(6) AX1:C0.077572 Kappa=1.006079;=1.172542;=1.172542;=1.172542;=1.172542;=1.172542; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/cyclopenta-2.4-dienone/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: cyclopenta-2.4-dienone !Degree of planarity (1 is planar): 1.000000. O@5c 6.1120 0.0000 0.0000 0.0000 -0.0688 0.0240 0.0000 0.0000 -0.1455 0.0000 0.0283 0.0000 0.0000 0.0150 0.0000 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 -0.0026 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(6) AX1:C0.192140 Kappa=1.003731;=1.099161;=1.099161;=1.099161;=1.099161;=1.099161; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methoxy-1H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methoxy-1H-pyrrole !Degree of planarity (1 is planar): 1.000000. O@5c1c 6.1884 0.0000 -0.0485 -0.0756 -0.0002 0.0824 0.0000 0.0000 -0.0186 0.0496 0.0000 -0.0148 -0.0214 0.0000 0.0000 0.0650 -0.0086 0.0020 0.0000 0.0000 0.0044 0.0009 0.0000 0.0000 -0.0001 0.0151 Symmetrie: 1 KS: X:C(4) Y:C(7) AX1:C0.037498 AX2:C-0.015772 Kappa=0.999446;=1.181803;=1.181803;=1.181803;=1.181803;=1.181803; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/furan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: furan-2-ol !Degree of planarity (1 is planar): 1.000000. O@5c1h 6.0032 0.0000 -0.0503 -0.0793 0.0000 0.0753 0.0000 0.0000 -0.0178 0.0419 0.0000 -0.0141 -0.0226 0.0000 0.0000 0.0594 -0.0198 0.0044 0.0000 0.0000 0.0079 0.0027 0.0000 0.0000 0.0048 0.0151 Symmetrie: mz KS: X:C(2) Y:H(7) AX1:C0.054861 AX2:H0.013904 Kappa=1.006928;=1.153691;=1.153691;=1.153691;=1.153691;=1.153691; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-hydroxy-7-azabenzotriazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-hydroxy-7-azabenzotriazole !Degree of planarity (1 is planar): 1.000000. O@5n1h 5.9713 0.0000 -0.0776 -0.0828 0.0000 0.1331 0.0000 0.0000 -0.0749 0.0350 0.0000 -0.0274 -0.0188 0.0000 0.0000 0.0602 -0.0306 0.0085 0.0000 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0183 0.0124 Symmetrie: mz KS: X:N(2) Y:H(11) AX1:N0.045933 AX2:H0.004072 Kappa=1.007286;=1.161865;=1.161865;=1.161865;=1.161865;=1.161865; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-one (gamma-pyrone) !Degree of planarity (1 is planar): 1.000000. O@6c 6.1783 0.0000 -0.0681 -0.0001 0.0000 -0.0983 0.0000 0.0000 -0.0621 -0.0011 0.0000 -0.0091 0.0004 0.0000 0.0000 0.0340 0.0016 -0.0066 0.0000 0.0000 0.0027 -0.0002 0.0000 0.0000 0.0103 0.0050 Symmetrie: mz KS: X:C(1) Y:C(2) AX1:C0.175261 Kappa=0.999014;=1.147181;=1.147181;=1.147181;=1.147181;=1.147181; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/anisole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: anisole !Degree of planarity (1 is planar): 1.000000. O@6c1c 6.1892 0.0000 -0.0409 -0.0776 0.0000 0.0709 0.0000 0.0000 -0.0249 0.0465 0.0000 -0.0099 -0.0230 0.0000 0.0000 0.0675 -0.0052 0.0027 0.0000 0.0000 0.0004 -0.0002 0.0000 0.0000 0.0118 0.0025 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.037552 AX2:C-0.017327 Kappa=0.999544;=1.195553;=1.195553;=1.195553;=1.195553;=1.195553; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenol !Degree of planarity (1 is planar): 1.000000. O@6c1h 6.0413 0.0000 -0.0452 -0.0795 0.0000 0.0721 0.0000 0.0000 -0.0217 0.0455 0.0000 -0.0114 -0.0245 0.0000 0.0000 0.0656 -0.0180 0.0080 0.0000 0.0000 0.0044 0.0017 0.0000 0.0000 0.0149 0.0127 Symmetrie: mz KS: X:C(1) Y:H(9) AX1:C0.032589 AX2:H0.013755 Kappa=1.005588;=1.159071;=1.159071;=1.159071;=1.159071;=1.159071; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenoxybenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenoxybenzene !Degree of planarity (1 is planar): 1.000000. O@6c@6c 6.1827 0.0000 0.0000 0.0000 -0.0785 0.0118 0.0000 0.0000 0.0836 0.0000 -0.0411 0.0000 0.0000 -0.0606 0.0000 0.0000 0.0000 -0.0098 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0000 -0.0026 0.0000 Symmetrie: mm2 KS: Z:DUM1 Y:C(3) AX2:C0.022435 Kappa=1.000549;=1.210267;=1.210267;=1.210267;=1.210267;=1.210267; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methylene)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methylene)phosphane !Degree of planarity (1 is planar): 1.000000. P1.5c[1h1h]1cl 4.7607 0.0000 0.0000 -0.0209 -0.0850 -0.1281 0.0000 0.0272 -0.1803 0.0000 0.2167 0.0000 -0.1201 0.0534 0.0000 0.0000 -0.0534 0.0761 0.0000 0.0378 0.0379 0.0000 0.0000 0.0099 0.0086 0.0000 Symmetrie: mx KS: Z:Cl(1) Y:C(3) AX2:C0.144205 AX1:Cl-0.093351 Kappa=1.013321;=0.893328;=0.893328;=0.893328;=0.893328;=0.893328; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dihydrogenphosphate !Degree of planarity (1 is planar): 0.000000. P1.5o1.5o1o1o 5.1921 0.0000 -0.1679 -0.2046 0.0000 0.5400 0.0000 0.0000 -0.0233 0.1141 0.0000 -0.5085 -0.6208 0.0000 0.0000 0.2951 -0.1559 0.2195 0.0000 0.0000 -0.0432 0.2162 0.0000 0.0000 0.1432 0.0596 Symmetrie: mz KS: X:O(2) Y:O(4) AX1:O-0.006360 AX2:O-0.006372 Kappa=0.963146;=0.764232;=0.764232;=0.764232;=0.764232;=0.764232; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphinoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphinoxid !Degree of planarity (1 is planar): 0.000000. P1.5o1h1h1h 5.1268 0.0000 0.0001 -0.0001 0.1290 0.2926 0.0000 0.0000 0.0000 0.0000 0.6642 0.0000 0.0000 0.0001 -0.0001 0.0000 -0.3635 -0.0111 0.0004 -0.0002 -0.0001 0.0002 0.0000 0.2589 -0.0006 -0.0011 Symmetrie: 1 KS: Z:O(1) Y:H(4) AX1:O0.174990 AX2:H0.004742 Kappa=0.978789;=0.785318;=0.785318;=0.785318;=0.785318;=0.785318; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_triamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_triamide !Degree of planarity (1 is planar): 0.000000. P1.5o1n1n1n 5.1543 0.0000 0.0000 0.0000 0.2069 0.2809 0.0000 0.0000 0.0000 0.0000 0.6043 0.0000 0.0000 0.0000 0.0000 0.0707 -0.3321 0.0707 0.0000 0.0000 0.0000 0.0000 -0.0476 0.2176 0.0000 0.0000 Symmetrie: 3 KS: Z:O(4) Y:N(3) AX1:O0.181553 AX2:N0.046757 Kappa=0.962224;=0.809647;=0.809647;=0.809647;=0.809647;=0.809647; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphonic_acid !Degree of planarity (1 is planar): 0.000000. P1.5o1o1o1c 5.3243 0.0000 0.2280 0.0377 0.0000 -0.1596 0.0000 0.0000 0.2050 -0.0808 0.0000 -0.3629 -0.4047 0.0000 0.0000 0.5223 -0.0338 0.0502 0.0000 0.0000 -0.0652 0.2588 0.0000 0.0000 0.0099 0.0479 Symmetrie: mz KS: X:O(1) Y:C(4) AX1:O0.183175 AX2:C0.000666 Kappa=0.959729;=0.794433;=0.794433;=0.794433;=0.794433;=0.794433; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl-phenyl-phosphinic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methyl-phenyl-phosphinic_acid !Degree of planarity (1 is planar): 0.000053. P1.5o1o@6c1c 5.2077 0.0000 0.2095 -0.0243 -0.0171 -0.1070 0.0368 0.0156 0.2581 0.0315 -0.0210 -0.4003 -0.3681 -0.0401 -0.0299 0.4741 -0.1182 0.0486 0.0229 -0.0009 -0.0150 0.2133 0.0231 0.0376 0.0545 0.1019 Symmetrie: 1 KS: X:O(1) Y:O(3) AX1:O0.177798 AX2:O0.031983 Kappa=0.967498;=0.783051;=0.783051;=0.783051;=0.783051;=0.783051; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphineoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphineoxide !Degree of planarity (1 is planar): 0.000000. P1.5o@6c@6c@6c 4.8525 0.0000 0.0000 0.0000 0.0912 0.1555 0.0000 0.0000 0.0000 0.0000 0.3715 0.0000 0.0000 0.0000 0.0000 0.0131 -0.1964 0.0194 0.0000 0.0000 0.0000 0.0000 0.0017 0.1062 0.0000 0.0000 Symmetrie: 3 KS: Z:O(35) Y:C(24) AX1:O0.167219 AX2:C-0.030492 Kappa=0.989213;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylphosphinesulfide !Degree of planarity (1 is planar): 0.000000. P1.5s1c1c1c 5.1609 0.0000 0.0000 0.0000 0.1040 0.1983 0.0000 0.0000 0.0000 0.0000 0.5356 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3479 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.2013 0.0000 0.0000 Symmetrie: 3 KS: Z:S(1) Y:C(3) AX1:S0.095340 AX2:C-0.033063 Kappa=0.972677;=0.777081;=0.777081;=0.777081;=0.777081;=0.777081; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophosphinesulfide !Degree of planarity (1 is planar): 0.001386. P1.5s1n1n1h 4.9310 0.0000 0.1787 -0.0271 0.0000 -0.0629 0.0000 0.0000 0.1968 0.0174 0.0000 -0.3161 -0.3062 0.0000 0.0000 0.3194 -0.0915 -0.0023 0.0000 0.0000 0.0151 0.1863 0.0000 0.0000 0.0282 0.0574 Symmetrie: mz KS: X:S(1) Y:H(5) AX1:S0.114063 AX2:H0.009328 Kappa=0.968024;=0.810012;=0.810012;=0.810012;=0.810012;=0.810012; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphenylthiophospane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphenylthiophospane !Degree of planarity (1 is planar): 0.000000. P1.5s@6c1c1c 5.1733 0.0000 0.0000 0.0000 0.1097 0.1929 0.0000 0.0000 0.0000 0.0000 0.5543 0.0000 0.0000 0.0000 0.0000 0.0101 -0.3559 0.0138 0.0000 0.0000 0.0000 0.0000 -0.0059 0.2082 0.0000 0.0000 Symmetrie: 3 KS: Z:S(11) Y:C(12) AX1:S0.094505 AX2:C-0.034196 Kappa=0.972919;=0.770441;=0.770441;=0.770441;=0.770441;=0.770441; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/gess3/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: gess3 !Degree of planarity (1 is planar): 0.000004. P1.5s@6c@6c1c 5.1779 0.0000 0.0000 0.0000 0.1120 0.1938 0.0000 0.0000 0.0000 0.0000 0.5646 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3642 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.2155 0.0000 0.0000 Symmetrie: 3mx KS: Z:S(1) Y:C(9) AX1:S0.093149 AX2:C-0.033321 Kappa=0.973181;=0.765264;=0.765264;=0.765264;=0.765264;=0.765264; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphinesulfide !Degree of planarity (1 is planar): 0.000000. P1.5s@6c@6c@6c 5.1839 0.0000 0.0000 0.0000 0.1178 0.1952 0.0000 0.0000 0.0000 0.0000 0.5757 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.3751 0.0179 0.0000 0.0000 0.0000 0.0000 -0.0115 0.2239 0.0000 0.0000 Symmetrie: 3 KS: Z:S(35) Y:C(13) AX1:S0.091047 AX2:C-0.040319 Kappa=0.973597;=0.758094;=0.758094;=0.758094;=0.758094;=0.758094; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tert-butyldimethylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tert-butyldimethylphosphine !Degree of planarity (1 is planar): 0.015850. P1c1c1c 5.0756 0.0000 0.0816 -0.0700 -0.0598 -0.0291 -0.0786 0.0624 0.0274 -0.0910 0.2555 0.0656 -0.0661 -0.0070 -0.0140 -0.0792 -0.1946 0.1026 -0.0368 0.0181 0.0088 -0.0073 0.0145 0.0269 0.0660 0.0411 Symmetrie: 1 KS: Z:C(6) Y:C(5) AX1:C-0.062271 AX2:C-0.062318 Kappa=0.995984;=0.857407;=0.857407;=0.857407;=0.857407;=0.857407; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphosphane !Degree of planarity (1 is planar): 0.004445. P1c1c1h 4.8539 0.0000 -0.0845 -0.1365 0.0000 -0.0535 0.0000 0.0000 0.0398 0.1259 0.0000 0.2370 -0.0777 0.0000 0.0000 0.1193 -0.0821 -0.0161 0.0000 0.0000 0.1044 0.0227 0.0000 0.0000 0.0410 0.0260 Symmetrie: mz KS: X:DUM1 Z:C(7) AX2:C-0.065155 Kappa=1.000885;=0.889336;=0.889336;=0.889336;=0.889336;=0.889336; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphosphine !Degree of planarity (1 is planar): 0.001612. P1c1h1h 4.7203 0.0000 -0.0439 -0.1667 0.0000 -0.0788 0.0000 0.0000 -0.0350 0.1013 0.0000 -0.1326 0.1828 0.0000 0.0000 0.1429 -0.0508 -0.0287 0.0000 0.0000 -0.0962 -0.0329 0.0000 0.0000 0.0484 0.0186 Symmetrie: mz KS: X:C(2) Y:DUM1 AX1:C-0.071020 Kappa=1.006482;=0.898787;=0.898787;=0.898787;=0.898787;=0.898787; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chloro(methyl)phosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chloro(methyl)phosphane !Degree of planarity (1 is planar): 1.000000. P1cl1c 4.8495 0.0000 -0.0812 -0.0969 0.0000 0.0105 0.0000 0.0000 -0.1017 0.0570 0.0000 -0.0560 -0.0863 0.0000 0.0000 0.1223 -0.0915 0.0376 0.0000 0.0000 0.0023 0.0058 0.0000 0.0000 0.0552 0.0193 Symmetrie: mz KS: X:Cl(1) Y:C(3) AX2:C-0.049260 AX1:Cl-0.087154 Kappa=1.011703;=0.946591;=0.946591;=0.946591;=0.946591;=0.946591; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:34 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hexachlorophosphate(V)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hexachlorophosphate(V)_anion !Degree of planarity (1 is planar): 0.000000. P1cl1cl1cl1cl1cl1cl 4.6670 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1262 0.0362 Symmetrie: 4/m KS: Z:Cl(1) X:Cl(3) AX1:Cl-0.194147 AX2:Cl-0.194178 Kappa=0.982375;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:34 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hexafluorophosphate(V)_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hexafluorophosphate(V)_anion !Degree of planarity (1 is planar): 0.000000. P1f1f1f1f1f1f 5.1018 0.0000 0.0000 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3920 0.0819 Symmetrie: 4/m KS: Z:F(1) X:F(3) AX1:F-0.036191 AX2:F-0.036221 Kappa=0.941292;=0.798717;=0.798717;=0.798717;=0.798717;=0.798717; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-phosphinoformamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-phosphinoformamide !Degree of planarity (1 is planar): 0.002371. P1n1h1h 4.7291 0.0000 -0.1083 -0.1145 0.0000 -0.0005 0.0812 0.0861 -0.0039 0.0670 0.1671 -0.1541 -0.1631 -0.0013 0.0225 0.1344 -0.1128 0.1161 -0.0408 -0.0432 0.0001 -0.0015 -0.0094 0.0079 0.0852 0.0099 Symmetrie: unbekannt 48234495 10 110 11111 1111111 111111111 KS: X:H(5) Y:H(6) AX1:H-0.000684 AX2:H-0.000721 Kappa=1.004708;=0.872811;=0.872811;=0.872811;=0.872811;=0.872811; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (trimethylsilyl)phosphine !Degree of planarity (1 is planar): 0.000695. P1si[1c1c1c]1h1h 4.8161 0.0000 -0.1451 0.0000 -0.0288 0.0549 0.0694 0.0000 0.0727 0.0000 0.1370 -0.0896 0.0000 0.0214 0.0000 -0.1555 0.0000 0.0603 0.0148 0.0000 0.0039 0.0000 0.0071 0.0000 -0.0648 0.0000 Symmetrie: my KS: Z:Si(2) X:DUM1 AX1:Si-0.141703 Kappa=0.996573;=0.912064;=0.912064;=0.912064;=0.912064;=0.912064; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenyl(silyl)(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.1-trimethyl-2-phenyldisilaphosphane !Degree of planarity (1 is planar): 0.025736. P1si[1c1c1c]1si[1h1h1h]@6c 5.0499 0.0000 0.0647 -0.0179 -0.0584 -0.0380 -0.0626 0.0143 -0.0089 -0.0717 0.1914 0.0668 -0.0180 -0.0326 -0.0518 -0.0617 -0.1702 0.0571 -0.0379 0.0129 -0.0074 -0.0160 0.0210 0.0151 0.0425 0.0390 Symmetrie: 1 KS: Z:Si(6) Y:Si(2) AX1:Si-0.109090 AX2:Si-0.143084 Kappa=0.991374;=0.844383;=0.844383;=0.844383;=0.844383;=0.844383; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)disilylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)disilylphosphine !Degree of planarity (1 is planar): 0.054305. P1si[1h1h1h]1si[1h1h1h]@6c 4.5166 0.0000 0.0080 -0.1527 0.0000 -0.0352 0.0000 0.0000 -0.0610 -0.0071 0.0000 -0.0125 -0.0307 0.0000 0.0000 -0.0012 0.0724 0.0347 0.0000 0.0000 0.0047 0.0022 0.0000 0.0000 -0.0263 -0.0015 Symmetrie: mz KS: Z:C(10) Y:DUM2 AX1:C-0.068847 Kappa=1.003869;=0.970798;=0.970798;=0.970798;=0.970798;=0.970798; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(diaminophosphoryl)acetamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(diaminophosphoryl)acetamide !Degree of planarity (1 is planar): 0.002509. P2o1n1n1n 5.1308 0.0000 0.0000 0.0000 0.2284 0.2920 0.0000 0.0000 0.0000 0.0000 0.6287 0.0000 0.0000 0.0000 0.0000 0.3403 0.0000 0.0775 0.0000 0.0000 0.0000 0.0000 -0.2265 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(8) X:N(4) AX1:O0.184613 AX2:N0.017547 Kappa=0.966395;=0.803765;=0.803765;=0.803765;=0.803765;=0.803765; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylhydrogenmethylphosphonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylhydrogenmethylphosphonate !Degree of planarity (1 is planar): 0.000010. P2o1o1o1c 5.2431 0.0000 -0.0289 -0.0410 0.2176 0.3202 0.0590 -0.0088 0.0223 0.0430 0.7120 -0.0500 0.0029 0.0027 -0.0308 0.0184 -0.3786 0.0628 0.0350 0.0124 0.0129 0.0204 -0.0227 0.2669 -0.0098 -0.0197 Symmetrie: 1 KS: Z:O(6) Y:O(4) AX1:O0.189088 AX2:O0.056169 Kappa=0.963360;=0.787063;=0.787063;=0.787063;=0.787063;=0.787063; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phosphoric_acid2/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phosphoric_acid2 !Degree of planarity (1 is planar): 0.000000. P2o1o1o1o 5.3237 0.0000 0.0000 0.0000 0.2656 0.2587 0.0000 0.0000 0.0000 0.0000 0.7241 0.0000 0.0000 0.0000 0.0000 0.4252 0.0000 0.0493 0.0000 0.0000 0.0000 0.0000 -0.3049 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:O(7) X:O(3) AX1:O0.189877 AX2:O0.061784 Kappa=0.956894;=0.794331;=0.794331;=0.794331;=0.794331;=0.794331; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphonic_acid !Degree of planarity (1 is planar): 0.000007. P2o1o1o@6c 5.3092 0.0000 0.2622 0.0293 0.0000 -0.2022 0.0000 0.0000 0.2307 -0.0460 0.0000 -0.3911 -0.4122 0.0000 0.0000 0.5484 -0.0758 0.0193 0.0000 0.0000 -0.0706 0.2681 0.0000 0.0000 0.0417 0.0767 Symmetrie: mz KS: X:O(1) Y:C(5) AX1:O0.184861 AX2:C-0.001260 Kappa=0.961012;=0.783192;=0.783192;=0.783192;=0.783192;=0.783192; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethyl(phenyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethyl(phenyl)phosphine !Degree of planarity (1 is planar): 0.011305. P@6c1c1c 5.0620 0.0000 -0.0575 -0.1102 0.0000 -0.0697 0.0000 0.0000 -0.0830 0.0925 0.0000 -0.1531 0.2251 0.0000 0.0000 0.1813 -0.0317 -0.0262 0.0000 0.0000 -0.1117 -0.0428 0.0000 0.0000 0.0562 0.0240 Symmetrie: mz KS: X:C(4) Y:DUM0 AX1:C-0.056090 Kappa=0.995180;=0.864115;=0.864115;=0.864115;=0.864115;=0.864115; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylphenylphosphane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylphenylphosphane !Degree of planarity (1 is planar): 0.004486. P@6c1c1h 4.8916 0.0000 -0.0485 -0.0576 -0.1285 -0.0088 0.0865 0.0961 -0.0124 0.0552 0.1227 -0.1241 -0.1392 -0.0008 0.0100 0.1764 -0.0969 0.0991 -0.0196 -0.0241 -0.0093 0.0138 0.0101 -0.0038 0.0663 0.0280 Symmetrie: 1 KS: X:C(10) Y:C(14) AX1:C-0.047477 AX2:C-0.069801 Kappa=0.999001;=0.882534;=0.882534;=0.882534;=0.882534;=0.882534; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylphosphine !Degree of planarity (1 is planar): 0.001633. P@6c1h1h 4.7999 0.0000 -0.0391 -0.1465 0.0000 -0.0781 0.0000 0.0000 -0.0361 0.1011 0.0000 -0.1422 0.1877 0.0000 0.0000 0.1528 -0.0517 -0.0257 0.0000 0.0000 -0.1015 -0.0336 0.0000 0.0000 0.0537 0.0204 Symmetrie: mz KS: X:C(2) Y:DUM4 AX1:C-0.050108 Kappa=1.001993;=0.888839;=0.888839;=0.888839;=0.888839;=0.888839; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylphosphinemethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylphosphinemethane !Degree of planarity (1 is planar): 0.015373. P@6c@6c1c 5.0326 0.0000 0.0028 -0.0073 -0.1292 0.1362 0.0149 0.0010 0.0054 -0.0103 -0.2200 -0.0045 -0.0182 0.0114 -0.0067 -0.0066 -0.2411 -0.0517 -0.0015 -0.0017 0.0096 -0.0018 0.0056 -0.1121 0.0078 0.0008 Symmetrie: 1 KS: Z:DUM7 Y:C(8) AX2:C-0.047970 Kappa=0.997056;=0.872348;=0.872348;=0.872348;=0.872348;=0.872348; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydroxyaminoethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydroxyaminoethane !Degree of planarity (1 is planar): 0.000001. R-C1o1n1c1h 3.9555 0.0000 0.0394 0.0087 0.0311 0.0400 -0.0431 -0.0143 -0.0187 -0.0584 0.2611 0.0005 0.0024 0.0140 -0.0082 0.0189 -0.2184 0.0504 -0.0051 0.0006 -0.0053 -0.0063 -0.0181 0.1065 -0.0112 0.0020 Symmetrie: 1 KS: Z:C(5) Y:N(9) AX2:N0.020293 AX1:C0.018053 Kappa=1.002635;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminophenylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminophenylmethanol !Degree of planarity (1 is planar): 0.000000. R-C1o1n@6c1h 4.0233 0.0000 -0.0506 -0.0248 0.0089 0.0563 -0.0008 -0.0050 -0.0609 0.0121 0.0276 -0.1565 -0.2140 0.0043 -0.0059 0.2051 -0.0695 0.0322 -0.0062 -0.0105 -0.0300 0.0934 -0.0047 0.0048 0.0542 0.0248 Symmetrie: 1 KS: X:O(1) Y:N(3) AX1:O0.029257 AX2:N0.021810 Kappa=1.002158;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-1-pyrrol-1-ylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-1-pyrrol-1-ylethanol !Degree of planarity (1 is planar): 0.000176. R-C1o@5n1c1h 3.9675 0.0000 -0.0409 -0.0493 0.0017 0.0842 -0.0065 0.0180 -0.0184 0.0341 0.0149 -0.1557 -0.2055 0.0327 0.0006 0.1999 -0.0367 0.0364 -0.0147 -0.0010 -0.0359 0.0813 -0.0018 -0.0163 0.0423 0.0397 Symmetrie: 1 KS: X:O(3) Y:N(5) AX1:O0.021677 AX2:N0.021434 Kappa=1.005124;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-1-1-hydroxyethylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-1-1-hydroxyethylpyridine-2-one !Degree of planarity (1 is planar): 0.000067. R-C1o@6n1c1h 3.9710 0.0000 0.0095 -0.0406 -0.0637 -0.0471 0.0003 0.0467 0.0893 -0.0115 0.1707 -0.0263 -0.1498 -0.1317 0.0004 -0.0101 -0.2072 0.0309 0.0040 -0.0660 0.0247 0.0017 0.0076 0.0600 0.0575 -0.0081 Symmetrie: 1 KS: Y:O(3) Z:N(4) AX1:O0.028226 AX2:N0.023679 Kappa=1.003630;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-2-aminoethylmethylsulfid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-2-aminoethylmethylsulfid !Degree of planarity (1 is planar): 0.000000. R-C1s[1c]1n1c1h 3.9900 0.0000 -0.0072 -0.0219 0.0000 0.0560 0.0000 0.0000 -0.0401 0.0144 0.0000 -0.1121 -0.1988 0.0000 0.0000 0.1607 -0.0633 0.0274 0.0000 0.0000 -0.0201 0.0760 0.0000 0.0000 0.0324 0.0179 Symmetrie: mz KS: X:S(3) Y:N(5) AX1:S0.024204 AX2:N0.020470 Kappa=1.004917;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylsulfonyl-1-hydroxyethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylsulfonyl-1-hydroxyethane !Degree of planarity (1 is planar): 0.000103. R-C1s[1c]1o1c1h 4.1027 0.0000 -0.0074 -0.0604 0.0015 -0.0419 -0.0083 0.0362 0.0668 -0.0066 0.2337 0.0018 0.0227 0.0288 0.0066 0.0125 -0.2254 0.0490 -0.0083 0.0065 -0.0190 -0.0126 -0.0078 0.1009 0.0057 0.0046 Symmetrie: 1 KS: Z:S(8) Y:O(6) AX1:S0.022782 AX2:O0.020818 Kappa=0.994711;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/R-aminothioethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: R-aminothioethane !Degree of planarity (1 is planar): 0.000011. R-C1s[1h]1n1c1h 4.0880 0.0000 -0.0051 -0.0292 -0.0266 -0.0875 -0.0021 0.0188 0.0299 0.0019 0.2166 0.0190 -0.0099 0.0082 0.0117 -0.0257 -0.2187 0.0513 -0.0013 -0.0084 -0.0065 -0.0097 0.0085 0.0847 0.0136 0.0116 Symmetrie: 1 KS: Z:S(1) Y:N(9) AX1:S0.027288 AX2:N0.024790 Kappa=0.996054;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-flurophenylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: flurophenylmethanamine !Degree of planarity (1 is planar): 0.000026. S-C1f1n@6c1h 3.9550 0.0000 -0.0760 -0.0221 0.0000 0.0936 0.0000 0.0000 -0.1126 0.0019 0.0000 -0.1235 -0.2263 0.0000 0.0000 0.2003 -0.0355 0.0502 0.0000 0.0000 -0.0494 0.0835 0.0000 0.0000 0.0431 0.0193 Symmetrie: mz KS: X:F(3) Y:N(1) AX1:F0.051402 AX2:N0.026241 Kappa=1.004088;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-aminohydroxythiomethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: aminohydroxythiomethane !Degree of planarity (1 is planar): 0.000001. S-C1o1n1c1h 3.9569 0.0000 -0.0395 0.0092 0.0316 0.0394 0.0432 -0.0140 -0.0187 0.0589 0.2618 -0.0004 0.0015 0.0139 0.0084 -0.0196 -0.2182 0.0505 0.0048 0.0022 -0.0047 0.0057 0.0177 0.1065 -0.0123 -0.0024 Symmetrie: 1 KS: Z:C(5) Y:N(9) AX2:N0.020278 AX1:C0.018066 Kappa=1.002571;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-aminophenylmethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-amino(phenyl)methanol !Degree of planarity (1 is planar): 0.000086. S-C1o1n@6c1h 4.0220 0.0000 -0.0451 -0.0317 -0.0088 0.0549 -0.0094 0.0118 -0.0384 0.0200 -0.0255 -0.1488 -0.2195 0.0260 0.0195 0.2057 -0.0470 0.0308 -0.0021 0.0123 -0.0492 0.0823 -0.0021 -0.0319 0.0505 0.0377 Symmetrie: 1 KS: X:O(3) Y:N(1) AX1:O0.021937 AX2:N0.020732 Kappa=1.001417;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-pyrrol-1-ylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-pyrrol-1-ylethanol !Degree of planarity (1 is planar): 0.000176. S-C1o@5n1c1h 3.9700 0.0000 -0.0411 -0.0506 -0.0009 0.0821 0.0059 -0.0197 -0.0192 0.0320 -0.0158 -0.1549 -0.2101 -0.0291 -0.0022 0.2038 -0.0397 0.0409 0.0128 0.0022 -0.0332 0.0871 0.0080 0.0197 0.0432 0.0373 Symmetrie: 1 KS: X:O(11) Y:N(7) AX1:O0.021656 AX2:N0.021443 Kappa=1.005488;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-1-hydroxyethylpyridine-2-one/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: S-1-1-hydroxyethylpyridine-2-one !Degree of planarity (1 is planar): 0.000009. S-C1o@6n1c1h 3.9936 0.0000 -0.0381 -0.0677 -0.0101 0.1012 0.0114 0.0017 -0.0027 0.0438 -0.0504 -0.1702 -0.1985 0.0001 0.0171 0.1944 -0.0533 0.0511 0.0130 0.0079 -0.0366 0.0787 0.0045 0.0022 0.0422 0.0381 Symmetrie: 1 KS: X:O(14) Y:N(10) AX1:O0.028525 AX2:N0.020536 Kappa=1.000797;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/S-1-methylthioethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylthioethanamine !Degree of planarity (1 is planar): 0.000001. S-C1s[1c]1n1c1h 4.1225 0.0000 -0.0151 -0.0294 -0.0065 0.0623 -0.0071 0.0040 -0.0433 0.0180 -0.0376 -0.1197 -0.2145 0.0019 0.0146 0.1675 -0.0633 0.0326 0.0050 0.0162 -0.0217 0.0844 0.0033 -0.0080 0.0326 0.0221 Symmetrie: 1 KS: X:S(2) Y:N(5) AX1:S0.024178 AX2:N0.020495 Kappa=0.994875;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-methylthiol-ethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylthiol-ethanol !Degree of planarity (1 is planar): 0.000327. S-C1s[1c]1o1c1h 4.0961 0.0000 0.0060 -0.0578 -0.0011 -0.0420 0.0168 0.0409 0.0632 -0.0004 0.2279 -0.0477 0.0094 0.0297 -0.0330 0.0108 -0.2248 0.0509 -0.0078 0.0163 -0.0159 0.0356 0.0012 0.0950 0.0064 -0.0111 Symmetrie: 1 KS: Z:S(2) Y:O(4) AX1:S0.022617 AX2:O0.020269 Kappa=0.995549;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-amino-1-disulfanylethanol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-amino-1-disulfanylethanol !Degree of planarity (1 is planar): 0.000104. S-C1s[1s]1o1n1c 4.0718 0.0000 0.0274 -0.0126 -0.0451 -0.0268 -0.0454 -0.0098 -0.0326 -0.0674 0.2717 0.0173 -0.0337 0.0261 0.0495 -0.0109 -0.1957 0.0936 0.0023 0.0077 0.0204 -0.0189 -0.0015 0.0863 0.0051 0.0023 Symmetrie: 1 KS: Z:O(1) Y:N(3) AX1:O0.021045 AX2:N-0.004490 Kappa=0.995538;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trichlorosilyl)ethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trichlorosilyl)ethanamine !Degree of planarity (1 is planar): 0.000014. S-C1si[1cl1cl1cl]1n1c1h 3.9583 0.0000 -0.0051 -0.0245 0.0110 -0.0056 0.0001 0.0245 0.0304 0.0029 0.2012 -0.0252 -0.0009 0.0247 -0.0169 0.0288 -0.1985 0.0367 -0.0005 -0.0087 -0.0107 0.0122 -0.0075 0.0724 0.0085 -0.0132 Symmetrie: 1 KS: Z:Si(2) Y:N(6) AX1:Si0.021316 AX2:N0.010639 Kappa=1.006898;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (Z)-1-(isothiazol-5(2H)-ylidene)propane-2-thione !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5c1c] 6.1819 0.0000 0.0000 0.0000 -0.0322 -0.0755 0.0000 0.0000 -0.1536 0.0000 0.1155 0.0000 0.0000 0.0501 0.0000 0.0000 0.0000 0.0371 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 -0.0002 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(4) AX1:C0.121009 Kappa=1.000019;=0.908008;=0.908008;=0.908008;=0.908008;=0.908008; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiourea !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n1.5n] 6.2793 0.0000 -0.0453 -0.0001 0.0000 0.0015 0.0000 0.0000 -0.1613 0.0000 0.0000 -0.0280 0.0000 0.0000 0.0000 0.0848 0.0000 0.0078 0.0000 0.0000 -0.0114 0.0000 0.0000 0.0000 0.0316 0.0000 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.118130 Kappa=0.996146;=0.899991;=0.899991;=0.899991;=0.899991;=0.899991; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethanethioamide !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n1c] 6.2418 0.0000 -0.0338 -0.0027 0.0000 -0.0536 0.0000 0.0000 -0.1452 -0.0019 0.0000 -0.0225 -0.0083 0.0000 0.0000 0.0991 -0.0026 0.0046 0.0000 0.0000 -0.0106 -0.0018 0.0000 0.0000 0.0323 -0.0014 Symmetrie: mz KS: X:C(2) Y:N(4) AX1:C0.132303 Kappa=0.997735;=0.905460;=0.905460;=0.905460;=0.905460;=0.905460; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethioamide !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n1h] 6.2191 0.0000 -0.0353 -0.0048 0.0000 -0.0594 0.0000 0.0000 -0.1346 -0.0036 0.0000 -0.0223 -0.0066 0.0000 0.0000 0.0961 -0.0034 0.0055 0.0000 0.0000 -0.0100 -0.0010 0.0000 0.0000 0.0313 -0.0010 Symmetrie: mz KS: X:C(2) Y:N(3) AX1:C0.145457 Kappa=0.998104;=0.915895;=0.915895;=0.915895;=0.915895;=0.915895; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-formylthiourea/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-formylthiourea !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n1n] 6.2275 0.0000 0.0000 0.0000 -0.0376 -0.1306 0.0000 0.0000 -0.0953 0.0000 0.0902 0.0000 0.0000 0.0320 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 0.0017 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(3) AX1:C0.127724 Kappa=0.998583;=0.911193;=0.911193;=0.911193;=0.911193;=0.911193; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/carbamathionic_O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: carbamathionic_O-acid !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n1o] 6.2097 0.0000 0.0000 0.0000 -0.0474 -0.1232 0.0000 0.0000 0.0000 0.0000 0.0795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:O(1) AX1:C0.139552 Kappa=0.998959;=0.944207;=0.944207;=0.944207;=0.944207;=0.944207; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzothioamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzothioamide !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5n@6c] 6.2589 0.0000 0.0000 0.0000 -0.0327 -0.1052 0.0000 0.0000 -0.1130 0.0000 0.1009 0.0000 0.0000 0.0401 0.0000 0.0000 0.0000 0.0356 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0008 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:N(3) AX1:C0.126109 Kappa=0.997634;=0.910976;=0.910976;=0.910976;=0.910976;=0.910976; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dithioformic_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dithioformic acid anion !Degree of planarity (1 is planar): 1.000000. S1.5c[1.5s1h] 6.0241 0.0000 0.0000 0.0000 -0.0480 -0.0856 0.0000 0.0000 -0.1019 0.0000 0.1202 0.0000 0.0000 0.0436 0.0000 0.0000 0.0000 0.0327 0.0000 0.0000 0.0087 0.0000 0.0000 0.0000 0.0003 0.0000 Symmetrie: mm2 KS: Z:C(1) Y:H(4) AX1:C0.101720 Kappa=1.004993;=0.905591;=0.905591;=0.905591;=0.905591;=0.905591; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiocyanate_anion !Degree of planarity (1 is planar): 1.000000. S1.5c[3n] 6.4950 0.0000 0.0000 0.0000 -0.0734 -0.1493 0.0000 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(2) Y:DUM0 AX1:C0.122330 Kappa=0.985862;=0.912271;=0.912271;=0.912271;=0.912271;=0.912271; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylmethanethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylmethanethione !Degree of planarity (1 is planar): 1.000000. S1.5c[@6c@6c] 6.2257 0.0000 0.0000 0.0000 -0.0164 -0.0491 0.0000 0.0000 -0.1723 0.0000 0.1167 0.0000 0.0000 0.0572 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 0.0161 0.0000 0.0000 0.0000 -0.0021 0.0000 Symmetrie: mm2 KS: Z:C(2) Y:C(3) AX1:C0.138350 Kappa=0.999518;=0.906862;=0.906862;=0.906862;=0.906862;=0.906862; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylisothiocyanate !Degree of planarity (1 is planar): 1.000000. S1.5n[3c] 6.0702 0.0000 0.0000 0.0000 -0.1170 -0.2726 0.0000 0.0000 0.0000 0.0000 0.0806 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:N(2) Y:C(1) AX1:N0.096170 Kappa=1.002439;=0.954363;=0.954363;=0.954363;=0.954363;=0.954363; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurmonoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurmonoxide !Degree of planarity (1 is planar): 1.000000. S1.5o 5.8398 0.0000 0.0000 0.0000 -0.0236 0.0165 0.0000 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:O(1) Y:DUM0 AX1:O0.153840 Kappa=1.014797;=0.892493;=0.892493;=0.892493;=0.892493;=0.892493; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphuric_acid_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphuric acid anion !Degree of planarity (1 is planar): 0.000000. S1.5o1.5o1.5o1.5o 7.7453 0.0000 0.0000 0.0000 0.0014 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6187 0.2092 0.0000 0.0000 0.0000 0.0000 0.0000 0.3003 0.0000 0.0000 Symmetrie: 3mx KS: Z:O(2) Y:O(3) AX1:O0.139620 AX2:O0.139601 Kappa=0.949088;=0.805880;=0.805880;=0.805880;=0.805880;=0.805880; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfothioate_anion !Degree of planarity (1 is planar): 0.000000. S1.5o1.5o1.5o1s 5.9956 0.0000 0.0000 0.0000 0.0009 -0.0618 0.0000 0.0000 0.0000 0.0000 0.3481 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.3560 0.0823 0.0000 0.0000 0.0000 0.0000 0.0006 0.1435 0.0000 0.0000 Symmetrie: 3 KS: Z:S(5) Y:O(1) AX1:S0.158754 AX2:O0.158707 Kappa=0.975567;=0.857659;=0.857659;=0.857659;=0.857659;=0.857659; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsulfonate_anion !Degree of planarity (1 is planar): 0.000000. S1.5o1.5o1.5o@6c 5.8774 0.0000 0.0000 0.0000 -0.0444 -0.2259 0.0000 0.0000 0.0000 0.0000 0.4484 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5528 0.1861 0.0000 0.0000 0.0000 0.0000 0.0000 0.1741 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(5) Y:O(4) AX2:O0.180456 AX1:C-0.030931 Kappa=0.979358;=0.771937;=0.771937;=0.771937;=0.771937;=0.771937; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylsulfoxide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylsulfoxide !Degree of planarity (1 is planar): 0.024425. S1.5o1c1c 5.7794 0.0000 0.0000 -0.1175 -0.0535 0.0548 0.0000 0.1001 -0.0841 0.0000 0.3167 0.0000 -0.0736 0.0177 0.0000 0.0000 0.1455 0.0473 0.0000 0.0480 0.0031 0.0000 0.0000 -0.0567 -0.0528 0.0000 Symmetrie: mx KS: Z:O(10) Y:DUM0 AX1:O0.152669 Kappa=1.003604;=0.899773;=0.899773;=0.899773;=0.899773;=0.899773; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-methylsulfinyl-1H-imidazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-methylsulfinyl-1H-imidazole !Degree of planarity (1 is planar): 0.021070. S1.5o@5c1c 5.7543 0.0000 0.0883 -0.0684 -0.0458 0.0404 -0.0724 0.0771 0.0314 -0.0723 0.3110 0.0549 -0.0630 -0.0188 0.0097 -0.0699 -0.1312 0.0510 -0.0345 0.0353 0.0083 0.0040 0.0288 0.0473 0.0505 0.0215 Symmetrie: 1 KS: Z:O(1) Y:C(4) AX1:O0.147817 AX2:C-0.008695 Kappa=1.004812;=0.903458;=0.903458;=0.903458;=0.903458;=0.903458; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-phenylsulfinyl-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-phenylsulfinyl-furan !Degree of planarity (1 is planar): 0.033236. S1.5o@6c@5c 5.8060 0.0000 -0.0821 -0.0763 -0.0461 0.0598 0.0731 0.0631 0.0324 0.0748 0.3351 -0.0620 -0.0439 -0.0067 -0.0122 0.0590 -0.1481 0.0482 0.0434 0.0247 0.0019 -0.0034 -0.0300 0.0597 0.0559 -0.0246 Symmetrie: 1 KS: Z:O(1) Y:C(3) AX1:O0.154297 AX2:C-0.004388 Kappa=1.002839;=0.884582;=0.884582;=0.884582;=0.884582;=0.884582; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfinyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfinyl-benzene !Degree of planarity (1 is planar): 0.027931. S1.5o@6c@6c 5.8299 0.0000 -0.0789 -0.0614 -0.0521 0.0585 0.0791 0.0619 0.0174 0.0710 0.3371 -0.0680 -0.0535 -0.0033 -0.0141 0.0652 -0.1430 0.0507 0.0427 0.0339 -0.0001 0.0022 -0.0261 0.0568 0.0501 -0.0259 Symmetrie: 1 KS: Z:O(1) Y:C(3) AX1:O0.153677 AX2:C-0.033436 Kappa=1.003042;=0.879776;=0.879776;=0.879776;=0.879776;=0.879776; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylphosphinesulfide !Degree of planarity (1 is planar): 1.000000. S1.5p[1c1c1c] 6.1844 0.0000 0.0000 0.0000 -0.0721 -0.1318 0.0000 0.0000 0.0000 0.0000 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: unbekannt 36865288 10 001 10010 1000010 100001000 KS: Z:P(2) Y:C(3) AX1:P0.095340 Kappa=0.992886;=1.006230;=1.006230;=1.006230;=1.006230;=1.006230; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diaminophosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diaminophosphinesulfide !Degree of planarity (1 is planar): 1.000000. S1.5p[1n1n1h] 6.1830 0.0000 0.0000 0.0000 -0.0631 -0.1082 0.0000 0.0000 0.0000 0.0000 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(2) Y:H(5) AX1:P0.114063 Kappa=0.993392;=1.042113;=1.042113;=1.042113;=1.042113;=1.042113; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylphenylthiophospane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylphenylthiophospane !Degree of planarity (1 is planar): 1.000000. S1.5p[@6c1c1c] 6.1802 0.0000 0.0000 0.0000 -0.0758 -0.1339 0.0000 0.0000 -0.0010 0.0000 0.0342 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0011 0.0000 Symmetrie: mm2 KS: Z:P(6) Y:H(9) AX1:P0.094505 Kappa=0.992958;=1.006310;=1.006310;=1.006310;=1.006310;=1.006310; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/gess3/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: gess3 !Degree of planarity (1 is planar): 1.000000. S1.5p[@6c@6c1c] 6.1757 0.0000 0.0000 0.0000 -0.0784 -0.1365 0.0000 0.0000 0.0010 0.0000 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 Symmetrie: mm2 KS: Z:P(2) Y:C(9) AX1:P0.093149 Kappa=0.993092;=1.004833;=1.004833;=1.004833;=1.004833;=1.004833; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/triphenylphosphinesulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: triphenylphosphinesulfide !Degree of planarity (1 is planar): 1.000000. S1.5p[@6c@6c@6c] 6.1671 0.0000 0.0000 0.0000 -0.0807 -0.1413 0.0000 0.0000 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:P(4) Y:H(27) AX1:P0.091047 Kappa=0.993520;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurothioic-O.O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurothioic-O.O-acid !Degree of planarity (1 is planar): 1.000000. S1.5s[2o1o1o] 6.0528 0.0000 0.0000 0.0000 -0.0752 -0.2019 0.0000 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(3) AX1:S0.146055 Kappa=1.000587;=0.980366;=0.980366;=0.980366;=0.980366;=0.980366; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiolate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiolate_anion !Degree of planarity (1 is planar): 1.000000. S1c 6.6835 0.0000 0.0000 0.0000 0.0001 0.0892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: X:C(1) Y:H(4) AX1:C-0.055120 Kappa=0.978713;=0.880001;=0.880001;=0.880001;=0.880001;=0.880001; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylsulfide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylsulfide !Degree of planarity (1 is planar): 1.000000. S1c1c 6.1380 0.0000 0.0000 0.0000 -0.0900 -0.0335 0.0000 0.0000 0.1893 0.0000 -0.0686 0.0000 0.0000 -0.1770 0.0000 0.0000 0.0000 -0.0369 0.0000 0.0000 -0.0524 0.0000 0.0000 0.0000 0.0124 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:C(6) AX2:C-0.029127 Kappa=0.999282;=0.926391;=0.926391;=0.926391;=0.926391;=0.926391; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanethiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanethiol !Degree of planarity (1 is planar): 1.000000. S1c1h 5.9679 0.0000 -0.1060 -0.0597 0.0000 0.1875 0.0000 0.0000 -0.0222 0.0649 0.0000 -0.0508 -0.0709 0.0000 0.0000 0.1196 -0.0870 0.0259 0.0000 0.0000 0.0016 0.0014 0.0000 0.0000 0.0559 0.0096 Symmetrie: mz KS: X:H(2) Y:C(3) AX1:H0.027400 AX2:C-0.040409 Kappa=1.001862;=0.926134;=0.926134;=0.926134;=0.926134;=0.926134; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurhexachloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurhexachloride !Degree of planarity (1 is planar): 0.000000. S1cl1cl1cl1cl1cl1cl 5.7292 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1197 0.0000 Symmetrie: 4/mmm KS: Z:Cl(2) Y:Cl(4) AX1:Cl-0.178635 AX2:Cl-0.178653 Kappa=0.989518;=0.680255;=0.680255;=0.680255;=0.680255;=0.680255; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurhexafluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurhexafluoride !Degree of planarity (1 is planar): 0.000000. S1f1f1f1f1f1f 5.2562 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1085 0.0000 Symmetrie: 4/mmm KS: Z:F(2) Y:F(4) AX1:F0.003680 AX2:F0.003661 Kappa=0.992778;=0.792431;=0.792431;=0.792431;=0.792431;=0.792431; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulphurdihydrate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulphurdihydrate !Degree of planarity (1 is planar): 1.000000. S1h1h 5.7806 0.0000 0.0000 0.0000 -0.1405 -0.0373 0.0000 0.0000 0.1828 0.0000 -0.0712 0.0000 0.0000 -0.1515 0.0000 0.0000 0.0000 -0.0407 0.0000 0.0000 -0.0538 0.0000 0.0000 0.0000 0.0069 0.0000 Symmetrie: mm2 KS: Z:DUM0 Y:H(2) AX2:H0.027579 Kappa=1.006530;=0.925882;=0.925882;=0.925882;=0.925882;=0.925882; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/5-methylene-2.5-dihydroisothiazole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 5-methylene-2.5-dihydroisothiazole !Degree of planarity (1 is planar): 1.000000. S1n1c 6.0322 0.0000 -0.0639 -0.0455 0.0000 0.1888 0.0000 0.0000 -0.0831 0.0740 0.0000 -0.0846 -0.0650 0.0000 0.0000 0.1375 -0.1033 0.0284 0.0000 0.0000 -0.0119 0.0002 0.0000 0.0000 0.0750 0.0099 Symmetrie: mz KS: X:N(4) Y:C(2) AX2:C0.003205 AX1:N-0.034637 Kappa=1.005454;=0.906215;=0.906215;=0.906215;=0.906215;=0.906215; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-mercapto-N-methylmethanamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-mercapto-N-methylmethanamine !Degree of planarity (1 is planar): 1.000000. S1n1h 5.9288 0.0000 -0.0562 -0.1331 0.0000 0.2072 0.0000 0.0000 -0.0193 0.0598 0.0000 -0.0900 -0.0476 0.0000 0.0000 0.1434 -0.1011 0.0369 0.0000 0.0000 -0.0197 0.0044 0.0000 0.0000 0.0580 0.0175 Symmetrie: mz KS: X:N(2) Y:H(5) AX2:H0.022266 AX1:N-0.014055 Kappa=1.003046;=0.924637;=0.924637;=0.924637;=0.924637;=0.924637; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfothioate_anion !Degree of planarity (1 is planar): 1.000000. S1s[1.5o1.5o1.5o] 6.7858 0.0000 0.0000 0.0000 -0.0715 -0.2051 0.0000 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:S(2) Y:O(3) AX1:S-0.079122 Kappa=0.975567;=0.857659;=0.857659;=0.857659;=0.857659;=0.857659; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1.2-dimethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.2-dimethyldisulfane !Degree of planarity (1 is planar): 1.000000. S1s[1c]1c 6.0900 0.0000 -0.0164 -0.0780 0.0000 0.0330 0.0000 0.0000 0.0568 0.0269 0.0000 -0.0266 -0.0562 0.0000 0.0000 0.0655 -0.0721 0.0349 0.0000 0.0000 0.0011 0.0023 0.0000 0.0000 0.0308 0.0121 Symmetrie: mz KS: X:S(3) Y:C(1) AX1:S-0.012565 AX2:C-0.040180 Kappa=1.002892;=0.959614;=0.959614;=0.959614;=0.959614;=0.959614; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldisulfane !Degree of planarity (1 is planar): 1.000000. S1s[1c]1h 5.9710 0.0000 -0.1103 -0.0289 0.0000 0.1759 0.0000 0.0000 -0.0253 0.0580 0.0000 -0.0473 -0.0529 0.0000 0.0000 0.1325 -0.0772 0.0241 0.0000 0.0000 -0.0007 0.0047 0.0000 0.0000 0.0522 0.0108 Symmetrie: mz KS: X:H(10) Y:S(3) AX1:H0.020828 AX2:S-0.022707 Kappa=1.002282;=0.926626;=0.926626;=0.926626;=0.926626;=0.926626; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/ethyldisulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: ethyldisulfane !Degree of planarity (1 is planar): 1.000000. S1s[1h]1c 6.0995 0.0000 -0.0547 -0.0486 0.0000 0.1879 0.0000 0.0000 0.0104 0.0619 0.0000 -0.0575 -0.0531 0.0000 0.0000 0.1466 -0.0582 0.0265 0.0000 0.0000 -0.0035 0.0062 0.0000 0.0000 0.0476 0.0205 Symmetrie: mz KS: X:C(2) Y:S(4) AX2:S-0.022707 AX1:C-0.052203 Kappa=1.002282;=0.926626;=0.926626;=0.926626;=0.926626;=0.926626; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-hydrogen-sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-hydrogen-sulfothioate !Degree of planarity (1 is planar): 1.000000. S1s[2o2o1o] 6.0659 0.0000 0.0000 0.0000 -0.0785 -0.2195 0.0000 0.0000 0.0069 0.0000 0.0479 0.0000 0.0000 -0.0116 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0000 0.0001 0.0000 Symmetrie: mm2 KS: Z:S(2) Y:H(6) AX1:S0.037045 Kappa=1.000770;=0.942181;=0.942181;=0.942181;=0.942181;=0.942181; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylisothiocyanate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylisothiocyanate !Degree of planarity (1 is planar): 1.000000. S2c 6.2853 0.0000 0.0000 0.0000 -0.0379 -0.0608 0.0000 0.0000 0.0000 0.0000 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 6 KS: Z:C(8) Y:N(7) AX1:C0.207349 Kappa=0.995793;=1.114997;=1.114997;=1.114997;=1.114997;=1.114997; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-(pyridin-2-yl)-benzyl­sulfon­amide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-(pyridin-2-yl)-benzyl­sulfon­amide !Degree of planarity (1 is planar): 0.000001. S2o1.5o1.5n[@6c]@6c 5.9428 0.0000 -0.0479 -0.0439 0.0000 0.1878 0.0000 0.0000 -0.0098 0.0406 0.0000 -0.4276 -0.4718 0.0000 0.0000 0.3150 -0.1906 0.1032 0.0000 0.0000 -0.0258 0.1881 0.0000 0.0000 0.1404 0.0547 Symmetrie: mz KS: X:N(3) Y:C(11) AX1:N0.086250 AX2:C0.002484 Kappa=0.979820;=0.761672;=0.761672;=0.761672;=0.761672;=0.761672; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/hydrogensulfate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: hydrogensulfate_anion !Degree of planarity (1 is planar): 0.000000. S2o1.5o1.5o1o 5.6027 0.0000 -0.0039 0.0187 0.0000 -0.1328 0.0000 0.0000 0.0261 -0.0203 0.0000 -0.1418 -0.2063 0.0000 0.0000 0.3044 -0.0391 0.0372 0.0000 0.0000 -0.0487 0.0971 0.0000 0.0000 0.0208 0.0264 Symmetrie: mz KS: X:O(3) Y:O(4) AX1:O0.192451 AX2:O0.183637 Kappa=0.992277;=0.898790;=0.898790;=0.898790;=0.898790;=0.898790; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurothioic-O.O-acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurothioic-O.O-acid !Degree of planarity (1 is planar): 0.000033. S2o1.5s1o1o 6.0196 0.0000 0.0691 0.1632 0.0000 -0.2141 0.0000 0.0000 0.1012 -0.1792 0.0000 -0.2171 -0.3491 0.0000 0.0000 0.4560 0.0282 -0.0236 0.0000 0.0000 -0.1707 0.1994 0.0000 0.0000 0.0315 0.0011 Symmetrie: mz KS: X:O(1) Y:S(5) AX2:S0.208431 AX1:O0.146055 Kappa=0.977317;=0.787911;=0.787911;=0.787911;=0.787911;=0.787911; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfurous_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfurous_acid !Degree of planarity (1 is planar): 0.032999. S2o1o1o 5.6060 0.0000 -0.0089 -0.1454 0.0000 -0.1374 0.0000 0.0000 0.0488 0.1463 0.0000 -0.1246 0.1911 0.0000 0.0000 0.2188 -0.0448 -0.0151 0.0000 0.0000 -0.1024 -0.0911 0.0000 0.0000 0.0254 0.0317 Symmetrie: mz KS: X:O(4) Y:DUM1 AX1:O0.186063 Kappa=1.007811;=0.936052;=0.936052;=0.936052;=0.936052;=0.936052; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsulfonylmethane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsulfonylmethane !Degree of planarity (1 is planar): 0.000000. S2o2o1c1c 6.0094 0.0000 0.0242 0.0419 0.0000 -0.1747 0.0000 0.0000 0.0709 -0.1236 0.0000 -0.2258 -0.3901 0.0000 0.0000 0.4780 0.0010 0.0123 0.0000 0.0000 -0.1138 0.1894 0.0000 0.0000 0.0216 0.0349 Symmetrie: mz KS: X:O(1) Y:O(5) AX1:O0.198271 AX2:O0.198264 Kappa=0.979291;=0.782043;=0.782043;=0.782043;=0.782043;=0.782043; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_dichloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_dichloride !Degree of planarity (1 is planar): 0.000000. S2o2o1cl1cl 5.9005 0.0000 0.0000 0.1190 0.0657 0.2564 0.0000 -0.2029 -0.1618 0.0000 0.5478 0.0000 0.1226 0.1690 0.0000 0.0000 -0.3065 0.1020 0.0000 -0.0200 -0.0595 0.0000 0.0000 0.1790 -0.0572 0.0000 Symmetrie: mx KS: Z:O(1) Y:O(5) AX2:O-0.067581 AX1:O-0.067590 Kappa=0.986417;=0.766607;=0.766607;=0.766607;=0.766607;=0.766607; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorsulfonic_acid !Degree of planarity (1 is planar): 0.000022. S2o2o1cl1o 5.8950 0.0000 0.1260 0.0254 -0.0823 -0.2064 -0.0824 -0.0378 -0.2193 -0.1752 0.4108 0.0083 0.0127 0.1096 0.0991 -0.1675 -0.4543 0.1468 0.0028 -0.0024 -0.0122 -0.0075 0.0571 0.1519 -0.0057 0.1021 Symmetrie: 1 KS: Z:Cl(1) Y:O(3) AX1:Cl0.225553 AX2:O0.218075 Kappa=0.981990;=0.778577;=0.778577;=0.778577;=0.778577;=0.778577; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylchloride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylchloride !Degree of planarity (1 is planar): 0.000000. S2o2o1cl@6c 5.9207 0.0000 -0.1006 -0.0369 0.0000 0.2866 0.0000 0.0000 -0.1327 0.0629 0.0000 -0.3077 -0.4960 0.0000 0.0000 0.2128 -0.1410 0.1010 0.0000 0.0000 -0.0192 0.1459 0.0000 0.0000 0.1046 0.0504 Symmetrie: mz KS: X:Cl(10) Y:C(4) AX1:Cl0.212045 AX2:C-0.116010 Kappa=0.983542;=0.774820;=0.774820;=0.774820;=0.774820;=0.774820; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfuryl_difluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfuryl_difluoride !Degree of planarity (1 is planar): 0.000000. S2o2o1f1f 5.8951 0.0000 0.0000 0.2230 0.1166 0.3444 0.0000 -0.2635 -0.2013 0.0000 0.5740 0.0000 0.1565 0.1911 0.0000 0.0000 -0.3088 0.0977 0.0000 -0.0578 -0.0719 0.0000 0.0000 0.2022 -0.0930 0.0000 Symmetrie: mx KS: Z:O(1) Y:O(5) AX1:O0.026764 AX2:O0.026742 Kappa=0.980466;=0.781864;=0.781864;=0.781864;=0.781864;=0.781864; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsulfonic_acid !Degree of planarity (1 is planar): 0.000001. S2o2o1f1o 5.9651 0.0000 0.1311 0.0290 -0.1581 -0.2857 -0.0896 -0.0424 -0.2321 -0.1873 0.4197 0.0098 0.0129 0.1148 0.1070 -0.1800 -0.4857 0.1892 0.0096 0.0020 -0.0102 -0.0091 0.0565 0.1450 -0.0067 0.1072 Symmetrie: 1 KS: Z:F(1) Y:O(3) AX1:F0.231143 AX2:O0.223415 Kappa=0.977315;=0.784233;=0.784233;=0.784233;=0.784233;=0.784233; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonylfluoride/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonylfluoride !Degree of planarity (1 is planar): 0.000000. S2o2o1f@6c 5.9820 0.0000 -0.1620 -0.0422 0.0000 0.3324 0.0000 0.0000 -0.1812 0.0711 0.0000 -0.3155 -0.5230 0.0000 0.0000 0.2153 -0.1522 0.1183 0.0000 0.0000 -0.0432 0.1431 0.0000 0.0000 0.1339 0.0441 Symmetrie: mz KS: X:F(9) Y:C(3) AX1:F0.217987 AX2:C-0.014326 Kappa=0.979221;=0.784457;=0.784457;=0.784457;=0.784457;=0.784457; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methanesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methanesulfonamide !Degree of planarity (1 is planar): 0.000000. S2o2o1n1c 6.0021 0.0000 -0.0721 -0.0395 0.0000 0.2345 0.0000 0.0000 -0.0620 0.0300 0.0000 -0.3678 -0.4572 0.0000 0.0000 0.2631 -0.1588 0.1294 0.0000 0.0000 -0.0466 0.1427 0.0000 0.0000 0.1208 0.0495 Symmetrie: mz KS: X:N(1) Y:C(4) AX1:N0.040282 AX2:C0.002215 Kappa=0.978169;=0.787771;=0.787771;=0.787771;=0.787771;=0.787771; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/N-sulfamoylethanimidamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: N-sulfamoylethanimidamide !Degree of planarity (1 is planar): 0.000016. S2o2o1n1n 5.9787 0.0000 0.0486 0.0959 0.0000 -0.1400 0.0000 0.0000 0.1038 -0.1179 0.0000 -0.2453 -0.4098 0.0000 0.0000 0.4779 -0.0399 0.0176 0.0000 0.0000 -0.1058 0.2222 0.0000 0.0000 0.0159 0.0561 Symmetrie: mz KS: X:O(8) Y:O(6) AX1:O0.206260 AX2:O0.189594 Kappa=0.977775;=0.783576;=0.783576;=0.783576;=0.783576;=0.783576; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonamide/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonamide !Degree of planarity (1 is planar): 0.000000. S2o2o1n@6c 6.0315 0.0000 -0.0709 -0.0569 0.0000 0.2581 0.0000 0.0000 -0.0601 0.0226 0.0000 -0.3786 -0.4891 0.0000 0.0000 0.2851 -0.1518 0.1445 0.0000 0.0000 -0.0574 0.1599 0.0000 0.0000 0.1129 0.0533 Symmetrie: mz KS: X:N(4) Y:C(5) AX1:N0.041922 AX2:C0.001835 Kappa=0.977489;=0.773947;=0.773947;=0.773947;=0.773947;=0.773947; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylmethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylmethanesulfonate !Degree of planarity (1 is planar): 0.000000. S2o2o1o1c 5.9822 0.0000 -0.0293 -0.1216 0.0000 0.2519 0.0000 0.0000 0.0721 0.0998 0.0000 -0.4107 -0.4307 0.0000 0.0000 0.2762 -0.1447 0.0922 0.0000 0.0000 -0.0225 0.1528 0.0000 0.0000 0.1559 0.0646 Symmetrie: mz KS: X:C(5) Y:O(3) AX2:O0.037622 AX1:C0.009681 Kappa=0.979166;=0.783786;=0.783786;=0.783786;=0.783786;=0.783786; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/sulfamic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: sulfamic_acid !Degree of planarity (1 is planar): 0.000037. S2o2o1o1n 6.0246 0.0000 -0.0964 -0.0826 0.0000 0.3174 0.0000 0.0000 -0.0859 0.0634 0.0000 -0.3565 -0.4991 0.0000 0.0000 0.2513 -0.1498 0.1535 0.0000 0.0000 -0.0350 0.1596 0.0000 0.0000 0.1302 0.0546 Symmetrie: mz KS: X:O(4) Y:N(1) AX1:O0.072236 AX2:N0.024600 Kappa=0.975147;=0.787906;=0.787906;=0.787906;=0.787906;=0.787906; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/benzenesulfonic_acid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: benzenesulfonic_acid !Degree of planarity (1 is planar): 0.000015. S2o2o1o@6c 6.0260 0.0000 0.1073 0.0683 0.0000 0.2980 0.0000 0.0000 0.0834 -0.0892 0.0000 0.6288 -0.0028 0.0000 0.0000 0.2959 0.0652 0.1439 0.0000 0.0000 0.1706 -0.0072 0.0000 0.0000 -0.1330 -0.0353 Symmetrie: mz KS: X:DUM1 Y:C(6) AX2:C0.008533 Kappa=0.976940;=0.776638;=0.776638;=0.776638;=0.776638;=0.776638; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/O-hydrogen-sulfothioate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: O-hydrogen-sulfothioate !Degree of planarity (1 is planar): 0.000001. S2o2o1s1o 5.8577 0.0000 -0.0985 0.0389 0.0540 0.0597 0.1426 -0.0587 -0.1764 0.1718 0.5461 -0.0592 0.0253 0.1642 -0.1603 0.1666 -0.3815 0.1163 0.0071 -0.0069 -0.0592 0.0559 -0.0816 0.1864 0.0009 -0.0831 Symmetrie: 1 KS: Z:S(5) Y:O(4) AX1:S0.192449 AX2:O0.192366 Kappa=0.981610;=0.755824;=0.755824;=0.755824;=0.755824;=0.755824; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoromethanesulfonate_anion/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoromethanesulfonate !Degree of planarity (1 is planar): 0.000000. S2o2o2o1c 5.8411 0.0000 0.0000 0.0000 -0.0844 -0.2701 0.0000 0.0000 0.0000 0.0000 0.3007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4672 0.1390 0.0000 0.0000 0.0000 0.0000 0.0000 0.1211 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(4) Y:O(1) AX2:O0.189160 AX1:C-0.091909 Kappa=0.982060;=0.819913;=0.819913;=0.819913;=0.819913;=0.819913; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(phenylsulfonyl)1-H-pyrrole/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(phenylsulfonyl)1-H-pyrrole !Degree of planarity (1 is planar): 0.000000. S2o2o@5n@6c 6.0379 0.0000 -0.0633 0.0000 0.1045 -0.0841 0.0827 0.0000 -0.2941 0.0000 -0.1538 -0.0681 0.0000 -0.7001 0.0000 0.0083 0.0000 -0.1575 0.0373 0.0000 0.0726 0.0000 -0.0122 0.0000 0.1807 0.0000 Symmetrie: my KS: Z:DUM4 X:N(9) AX2:N0.018240 Kappa=0.977626;=0.770067;=0.770067;=0.770067;=0.770067;=0.770067; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(methylsulfonyl)benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-methylsulfonyl-benzene !Degree of planarity (1 is planar): 0.000000. S2o2o@6c1c 6.0374 0.0000 -0.0431 -0.0366 0.0000 0.2321 0.0000 0.0000 -0.0165 0.0642 0.0000 -0.3821 -0.4764 0.0000 0.0000 0.2846 -0.1393 0.1112 0.0000 0.0000 -0.0352 0.1542 0.0000 0.0000 0.1206 0.0590 Symmetrie: mz KS: X:C(3) Y:C(9) AX1:C-0.003982 AX2:C-0.007379 Kappa=0.978425;=0.773078;=0.773078;=0.773078;=0.773078;=0.773078; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-(phenylsulfonyl)furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-(phenylsulfonyl)furan !Degree of planarity (1 is planar): 0.000015. S2o2o@6c@5c 6.0330 0.0000 0.0343 0.0619 0.0000 -0.1782 0.0000 0.0000 0.0946 -0.1527 0.0000 -0.2365 -0.4182 0.0000 0.0000 0.5054 0.0155 0.0355 0.0000 0.0000 -0.1290 0.2058 0.0000 0.0000 0.0200 0.0354 Symmetrie: mz KS: X:O(1) Y:O(14) AX1:O0.199878 AX2:O0.198878 Kappa=0.977722;=0.770043;=0.770043;=0.770043;=0.770043;=0.770043; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-phenylsulfonyl-benzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-phenylsulfonyl-benzene !Degree of planarity (1 is planar): 0.000000. S2o2o@6c@6c 6.0542 0.0000 0.0307 0.0537 0.0000 -0.1743 0.0000 0.0000 0.0905 -0.1496 0.0000 -0.2358 -0.4168 0.0000 0.0000 0.5096 0.0144 0.0343 0.0000 0.0000 -0.1264 0.2045 0.0000 0.0000 0.0217 0.0367 Symmetrie: mz KS: X:O(1) Y:O(15) AX1:O0.197983 AX2:O0.197983 Kappa=0.977959;=0.767123;=0.767123;=0.767123;=0.767123;=0.767123; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/3-methylthio-furan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 3-methylthio-furan !Degree of planarity (1 is planar): 1.000000. S@5c1c 6.1152 0.0000 -0.0595 -0.0681 0.0000 0.1822 0.0000 0.0000 -0.0127 0.0609 0.0000 -0.0641 -0.0725 0.0000 0.0000 0.1432 -0.0781 0.0321 0.0000 0.0000 -0.0039 0.0044 0.0000 0.0000 0.0530 0.0192 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.024521 AX2:C-0.039068 Kappa=1.000079;=0.928273;=0.928273;=0.928273;=0.928273;=0.928273; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylcyclopenta-2.4-dienethione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylcyclopenta-2.4-dienethione !Degree of planarity (1 is planar): 0.034788. S@5c1c1c 5.9326 0.0000 0.0708 -0.0540 -0.0012 0.0659 -0.0622 0.0479 0.0213 -0.0807 0.2857 0.0317 -0.0252 -0.0017 0.0053 -0.0589 -0.1410 0.0493 -0.0394 0.0301 -0.0053 0.0205 0.0242 0.0572 0.0503 0.0275 Symmetrie: 1 KS: Z:C(4) Y:C(3) AX1:C0.096779 AX2:C-0.039591 Kappa=1.000443;=0.875050;=0.875050;=0.875050;=0.875050;=0.875050; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-tetrazole-5-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-tetrazole-5-thiol !Degree of planarity (1 is planar): 1.000000. S@5c1h 5.8674 0.0000 -0.0461 -0.1043 0.0000 0.1573 0.0000 0.0000 -0.0141 0.0612 0.0000 -0.0541 -0.0568 0.0000 0.0000 0.1168 -0.0904 0.0184 0.0000 0.0000 -0.0008 0.0005 0.0000 0.0000 0.0576 0.0060 Symmetrie: mz KS: X:C(2) Y:H(7) AX1:C0.039184 AX2:H0.027061 Kappa=1.005275;=0.947026;=0.947026;=0.947026;=0.947026;=0.947026; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1H-benzo[d]imidazole-1-thiol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1H-benzo[d]imidazole-1-thiol !Degree of planarity (1 is planar): 1.000000. S@5n1h 5.8866 0.0000 -0.1092 0.0000 -0.0687 -0.1545 0.0696 0.0000 -0.1579 0.0000 0.1701 -0.0707 0.0000 -0.0303 0.0000 0.0694 0.0000 0.0707 0.0204 0.0000 -0.0165 0.0000 -0.0109 0.0000 0.0172 0.0000 Symmetrie: my KS: Z:N(2) X:H(12) AX2:H0.019452 AX1:N0.010687 Kappa=1.004410;=0.945173;=0.945173;=0.945173;=0.945173;=0.945173; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/pyran-4-thione/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: pyran-4-thione !Degree of planarity (1 is planar): 1.000000. S@6c 6.2217 0.0000 -0.0254 -0.0001 0.0000 -0.0917 0.0000 0.0000 -0.1363 0.0000 0.0000 -0.0299 0.0000 0.0000 0.0000 0.1095 0.0000 0.0056 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0000 0.0349 0.0000 Symmetrie: mz KS: X:C(2) Y:C(3) AX1:C0.127460 Kappa=0.999144;=0.910666;=0.910666;=0.910666;=0.910666;=0.910666; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methyl(phenyl)sulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. S@6c1c 6.1332 0.0000 -0.0451 -0.0638 0.0000 0.1546 0.0000 0.0000 -0.0119 0.0694 0.0000 -0.0547 -0.0777 0.0000 0.0000 0.1627 -0.0639 0.0263 0.0000 0.0000 0.0019 0.0036 0.0000 0.0000 0.0559 0.0255 Symmetrie: mz KS: X:C(3) Y:C(1) AX1:C0.014134 AX2:C-0.024290 Kappa=1.000331;=0.915808;=0.915808;=0.915808;=0.915808;=0.915808; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/thiolbenzene/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: thiolbenzene !Degree of planarity (1 is planar): 1.000000. S@6c1h 5.9519 0.0000 -0.1074 -0.0485 0.0000 0.1599 0.0000 0.0000 -0.0351 0.0659 0.0000 -0.0453 -0.0670 0.0000 0.0000 0.1249 -0.0976 0.0181 0.0000 0.0000 0.0006 0.0013 0.0000 0.0000 0.0573 0.0161 Symmetrie: mz KS: X:H(13) Y:C(10) AX1:H0.028766 AX2:C0.009824 Kappa=1.001961;=0.928161;=0.928161;=0.928161;=0.928161;=0.928161; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/diphenylsulfane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: diphenylsulfane !Degree of planarity (1 is planar): 1.000000. S@6c@6c 6.1435 0.0000 0.0000 0.0000 -0.0707 -0.0143 0.0000 0.0000 -0.1620 0.0000 -0.0920 0.0000 0.0000 0.1919 0.0000 0.0000 0.0000 -0.0443 0.0000 0.0000 0.0582 0.0000 0.0000 0.0000 0.0138 0.0000 Symmetrie: mm2 KS: Z:DUM7 X:C(8) AX2:C0.003082 Kappa=1.000627;=0.908831;=0.908831;=0.908831;=0.908831;=0.908831; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/tetramethylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: tetramethylsilane !Degree of planarity (1 is planar): 0.000000. Si1c1c1c1c 4.5236 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.6306 0.0000 0.0000 0.0000 0.0000 0.5144 0.0000 0.1460 0.0000 0.0000 0.0000 0.0000 -0.2299 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(6) X:C(2) AX1:C-0.067583 AX2:C-0.067613 Kappa=0.951899;=0.749540;=0.749540;=0.749540;=0.749540;=0.749540; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/methylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: methylsilane !Degree of planarity (1 is planar): 0.000000. Si1c1h1h1h 4.0823 0.0000 0.0000 0.0000 0.0622 0.0633 0.0000 0.0000 0.0000 0.0000 0.5511 0.0000 0.0000 0.0000 0.0000 0.4130 0.0000 0.0941 0.0000 0.0000 0.0000 0.0000 -0.1844 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(1) X:H(3) AX1:C-0.039987 AX2:H-0.061050 Kappa=0.966745;=0.782657;=0.782657;=0.782657;=0.782657;=0.782657; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trichloro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trichloro(methyl)silane !Degree of planarity (1 is planar): 0.000000. Si1cl1cl1cl1c 3.3300 0.0000 0.0000 0.0000 0.3739 0.3312 0.0000 0.0000 0.0000 0.0000 0.4033 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.1270 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(3) Y:Cl(4) AX2:Cl-0.031133 AX1:C-0.040295 Kappa=0.975953;=0.806271;=0.806271;=0.806271;=0.806271;=0.806271; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dimethylguanidinsilantrichlorid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dimethylguanidinsilantrichlorid !Degree of planarity (1 is planar): 0.000000. Si1cl1cl1cl1n1n 3.9285 0.0000 -0.1070 -0.0700 0.0000 0.0033 0.0000 0.0000 0.0342 -0.0071 0.0000 -0.0248 -0.4986 0.0000 0.0000 -0.1270 0.1157 0.1173 0.0000 0.0000 -0.2612 0.0277 0.0000 0.0000 0.1120 -0.1873 Symmetrie: mz KS: X:N(5) Y:N(3) AX2:N-0.066532 AX1:N-0.205423 Kappa=0.954319;=0.735037;=0.735037;=0.735037;=0.735037;=0.735037; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/dichlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: dichlorosilane !Degree of planarity (1 is planar): 0.000000. Si1cl1cl1h1h 3.8664 0.0000 0.0300 0.0433 0.0000 0.0246 0.0000 0.0000 0.0046 -0.0169 0.0000 -0.3050 -0.4364 0.0000 0.0000 0.3868 -0.1017 0.0583 0.0000 0.0000 -0.0605 0.1685 0.0000 0.0000 0.0742 0.0637 Symmetrie: mz KS: X:Cl(1) Y:Cl(5) AX1:Cl-0.025894 AX2:Cl-0.025898 Kappa=0.966051;=0.771179;=0.771179;=0.771179;=0.771179;=0.771179; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/chlorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: chlorosilane !Degree of planarity (1 is planar): 0.000000. Si1cl1h1h1h 3.8257 0.0000 0.0000 0.0000 0.0213 -0.0489 0.0000 0.0000 0.0000 0.0000 0.5077 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4203 0.1096 0.0000 0.0000 0.0000 0.0000 0.0000 0.1650 0.0000 0.0000 Symmetrie: 3mx KS: Z:Cl(5) Y:H(3) AX1:Cl-0.031770 AX2:H-0.031782 Kappa=0.973221;=0.788657;=0.788657;=0.788657;=0.788657;=0.788657; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:35 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/1-(trifluorosilyl)ethenamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1-(trifluorosilyl)ethenamine !Degree of planarity (1 is planar): 1.000000. Si1f 7.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: chemcon?? KS: Z:C(4) Y:F(3) Kappa=0.624162;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:35 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trifluoro(methyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trifluoro(methyl)silane !Degree of planarity (1 is planar): 0.000000. Si1f1f1f1c 3.3918 0.0000 0.0000 0.0000 0.3237 0.2881 0.0000 0.0000 0.0000 0.0000 0.4465 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.1165 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(3) Y:F(4) AX2:F0.032019 AX1:C-0.015855 Kappa=0.967801;=0.829860;=0.829860;=0.829860;=0.829860;=0.829860; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/difluorosilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: difluorosilane !Degree of planarity (1 is planar): 0.000000. Si1f1f1h1h 3.9369 0.0000 0.0110 0.0155 0.0000 0.0392 0.0000 0.0000 0.0011 -0.0039 0.0000 -0.3546 -0.4863 0.0000 0.0000 0.4427 -0.1459 0.0951 0.0000 0.0000 -0.0623 0.1947 0.0000 0.0000 0.1204 0.0868 Symmetrie: mz KS: X:F(1) Y:F(5) AX1:F0.024514 AX2:F0.024480 Kappa=0.967779;=0.792400;=0.792400;=0.792400;=0.792400;=0.792400; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/fluorsilan/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: fluorsilan !Degree of planarity (1 is planar): 0.000000. Si1f1h1h1h 3.8563 0.0000 0.0000 0.0000 0.0037 -0.0438 0.0000 0.0000 0.0000 0.0000 0.5755 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4272 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.1741 0.0000 0.0000 Symmetrie: 3mx KS: Z:F(1) Y:H(4) AX1:F0.008870 AX2:H-0.033042 Kappa=0.973681;=0.796467;=0.796467;=0.796467;=0.796467;=0.796467; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethylsilylamine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethylsilylamine !Degree of planarity (1 is planar): 0.000000. Si1n1c1c1c 4.3998 0.0000 0.0000 0.0000 -0.0067 -0.0020 0.0000 0.0000 0.0000 0.0000 0.5947 0.0000 0.0000 0.0000 0.0000 0.4609 0.0000 0.1523 0.0000 0.0000 0.0000 0.0000 -0.1982 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:N(4) X:C(3) AX1:N0.005621 AX2:C-0.061150 Kappa=0.953989;=0.775379;=0.775379;=0.775379;=0.775379;=0.775379; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silamethypropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silamethypropan-2-ol !Degree of planarity (1 is planar): 0.000000. Si1o1c1c1c 4.6632 0.0000 0.0000 0.0000 -0.0195 -0.0419 0.0000 0.0000 0.0000 0.0000 0.7059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5532 0.2212 0.0000 0.0000 0.0000 0.0000 0.0000 0.2505 0.0000 0.0000 Symmetrie: 3mx KS: Z:O(4) Y:C(3) AX1:O0.011746 AX2:C-0.052133 Kappa=0.936608;=0.751918;=0.751918;=0.751918;=0.751918;=0.751918; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/silaamindihydroxid/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: silaamindihydroxid !Degree of planarity (1 is planar): 0.000000. Si1o1o1n1h 4.4820 0.0000 0.0605 -0.0812 0.0000 0.0567 0.0000 0.0000 0.0251 -0.0198 0.0000 -0.3586 -0.5771 0.0000 0.0000 0.4604 -0.0167 0.1433 0.0000 0.0000 -0.1716 0.2533 0.0000 0.0000 0.0124 0.0630 Symmetrie: mz KS: X:N(5) Y:H(3) AX1:N0.024393 AX2:H-0.025209 Kappa=0.935512;=0.779877;=0.779877;=0.779877;=0.779877;=0.779877; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-silapropan-2-ol/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-silapropan-2-ol !Degree of planarity (1 is planar): 0.000049. Si1o@6c1c1c 4.6313 0.0000 0.0422 0.0029 -0.0048 -0.0305 -0.0463 -0.0158 -0.0340 -0.0192 0.7170 0.0053 -0.0983 -0.0221 0.0244 0.0021 -0.5586 0.2182 0.0030 -0.0309 0.0681 -0.0225 0.0185 0.2464 0.0102 -0.0052 Symmetrie: 1 KS: Z:O(1) Y:C(3) AX1:O0.013456 AX2:C-0.051630 Kappa=0.940235;=0.747749;=0.747749;=0.747749;=0.747749;=0.747749; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (trimethylsilyl)phosphine !Degree of planarity (1 is planar): 0.000000. Si1p[1h1h]1c1c1c 4.2419 0.0000 0.0000 0.0000 -0.0122 -0.0549 0.0000 0.0000 0.0000 0.0000 0.4896 0.0000 0.0000 0.0000 0.0000 0.4526 0.0000 0.1103 0.0000 0.0000 0.0000 0.0000 -0.1748 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(4) X:C(3) AX1:P-0.066331 AX2:C-0.066358 Kappa=0.967189;=0.772504;=0.772504;=0.772504;=0.772504;=0.772504; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenyl(silyl)(trimethylsilyl)phosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 1.1.1-trimethyl-2-phenyldisilaphosphane !Degree of planarity (1 is planar): 0.000000. Si1p[1si@6c]1c1c1c 4.1959 0.0000 0.0000 0.0000 -0.0397 -0.0828 0.0000 0.0000 0.0000 0.0000 0.4521 0.0000 0.0000 0.0000 0.0000 0.4445 0.0000 0.0932 0.0000 0.0000 0.0000 0.0000 -0.1678 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(5) X:C(1) AX1:P-0.064934 AX2:C-0.066473 Kappa=0.967617;=0.777319;=0.777319;=0.777319;=0.777319;=0.777319; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/(2.6-dimethylphenyl)disilylphosphine/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: (2.6-dimethylphenyl)disilylphosphine !Degree of planarity (1 is planar): 0.000070. Si1p[1si@6c]1h1h1h 3.2024 0.0000 0.0000 0.0000 0.3701 0.2914 0.0000 0.0000 0.0000 0.0000 0.4052 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0000 0.1468 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:P(5) Y:H(4) AX1:P-0.038250 AX2:H-0.039594 Kappa=0.974922;=0.739826;=0.739826;=0.739826;=0.739826;=0.739826; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-2-silyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-2-silyltrisilane !Degree of planarity (1 is planar): 0.000003. Si1si[1h1h1h]1si[1h1h1h]1si[1h1h1h]@6c 4.0896 0.0000 0.0000 0.0000 0.0402 0.0595 0.0000 0.0000 0.0000 0.0000 0.4972 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2985 0.1018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0963 0.0000 0.0000 Symmetrie: 3mx KS: Z:C(7) Y:Si(10) AX2:Si-0.075772 AX1:C-0.138360 Kappa=0.963909;=0.754999;=0.754999;=0.754999;=0.754999;=0.754999; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-diphenyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-diphenyltrisilane !Degree of planarity (1 is planar): 0.000023. Si1si[1h1h1h]1si[1h1h1h]@6c@6c 4.1544 0.0000 0.0429 0.0611 0.0000 -0.0766 0.0000 0.0000 0.0127 -0.0354 0.0000 -0.2665 -0.3683 0.0000 0.0000 0.4389 -0.1122 0.0638 0.0000 0.0000 -0.0504 0.1213 0.0000 0.0000 0.0793 0.0770 Symmetrie: mz KS: X:C(16) Y:C(6) AX1:C-0.140339 AX2:C-0.141433 Kappa=0.962933;=0.748883;=0.748883;=0.748883;=0.748883;=0.748883; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2-phenyl-2-silyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2-phenyl-2-silyltrisilane !Degree of planarity (1 is planar): 0.000001. Si1si[1si1si@6c]1h1h1h 4.0393 0.0000 0.0000 0.0000 0.0010 -0.0099 0.0000 0.0000 0.0000 0.0000 0.4606 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4253 0.0538 0.0000 0.0000 0.0000 0.0000 0.0000 0.1732 0.0000 0.0000 Symmetrie: 3mx KS: Z:Si(8) Y:H(24) AX1:Si-0.040318 AX2:H-0.041223 Kappa=0.967707;=0.783632;=0.783632;=0.783632;=0.783632;=0.783632; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/2.2-diphenyltrisilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: 2.2-diphenyltrisilane !Degree of planarity (1 is planar): 0.000005. Si1si[1si@6c@6c]1h1h1h 4.1516 0.0000 0.0000 0.0000 -0.0004 -0.0051 0.0000 0.0000 0.0000 0.0000 0.4742 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4368 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.1798 0.0000 0.0000 Symmetrie: 3mx KS: Z:Si(5) Y:H(3) AX1:Si-0.040514 AX2:H-0.041852 Kappa=0.961112;=0.776912;=0.776912;=0.776912;=0.776912;=0.776912; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/trimethyl(phenyl)silane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: trimethyl(phenyl)silane !Degree of planarity (1 is planar): 0.000000. Si@6c1c1c1c 4.5209 0.0000 0.0000 0.0000 -0.0312 -0.0316 0.0000 0.0000 0.0000 0.0000 0.6336 0.0000 0.0000 0.0000 0.0000 0.5315 0.0000 0.1527 0.0000 0.0000 0.0000 0.0000 -0.2289 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:C(3) AX2:C-0.066996 AX1:C-0.072129 Kappa=0.952353;=0.747340;=0.747340;=0.747340;=0.747340;=0.747340; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/phenylsilane/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: phenylsilane !Degree of planarity (1 is planar): 0.000005. Si@6c1h1h1h 4.2573 0.0000 0.0000 0.0000 0.0290 0.0383 0.0000 0.0000 0.0000 0.0000 0.6005 0.0000 0.0000 0.0000 0.0000 0.4582 0.0000 0.1133 0.0000 0.0000 0.0000 0.0000 -0.1986 0.0000 0.0000 0.0000 Symmetrie: 3my KS: Z:C(5) X:H(3) AX1:C-0.038370 AX2:H-0.040220 Kappa=0.957884;=0.767514;=0.767514;=0.767514;=0.767514;=0.767514; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!! !!!Here begins Entry from Mon Jan 22 16:33:36 2018 !!!Path: /home/birger/NEUE_Datenbank/Modellverbindungen/zink2+/D95++3df3pd/tonto2/xd_k !!!Model Compound Name: has not yet be assigned to the data base. !Degree of planarity (1 is planar): 1.000000. Zn 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Symmetrie: chemcon?? KS: Z:DUM0 Y:DUM0 Kappa=1.000000;=1.000000;=1.000000;=1.000000;=1.000000;=1.000000; !!!Here ends Entry from Mon Jan 22 16:33:36 2018 !!!