74711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 9 9 10 4 7 5 9 10 5 6 11 12 8 13 8 10 14 15 16 17 18 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.2679 2.7236 -3.766 0.6327 2.0242 0.0143 -1.4746 -1.3543 4.0704 -2.6023 2.0497 2.5271 0.4883 -2.1498 4.5599 4.6028 4.1153 -2.4151 -0.6148 -0.3469 -0.597 0.4003 0.0582 1.5705 -0.087 1.254 -0.6822 -0.9549 -0.7551 0.929 2.5325 1.9243 -0.9832 0.182 -1.5196 -2.0079 -0.3724 0.548 0.2586 -0.3041 -0.6313 0.0704 -0.0377 0.2433 0.2563 -0.0313 -1.3666 -1.0684 0.2029 0.5368 1.1865 -0.1528 -0.4467 -0.3023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000123D700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 9.0099 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409453617526528265 10857977 72 18201714055021809120 12932764 1 16844998040579649022 177051 138 18409167693079951222 20653085 51 14562532881691690487 20871998 184 18201998785610000244 20871998 22 18200607920406919262 21293036 1 11386367049570578779 23402539 116 18060411401364646437 23402655 69 8069483456918264579 23552423 10 18189064100835433726 369184 2 18272081656917552832 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 188.19 5.76 1.26 0.69 2.65 0.42 -0.02 -2.72 0.89 -0.43 0.06 0.17 0 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 383.003 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 10 3 2 11 12 13 4 6 7 5 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.28 10 0.59 13 0.15 14 0.15 18 0.06 2 -0.56 3 -0.57 4 -0.04 5 0.46 6 -0.15 7 0.05 8 -0.15 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 4 6 7 8 rings 10 0 0 0 0 0 0 0 1 1