10345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 7 7 8 4 5 7 9 4 6 8 10 11 12 6 13 14 15 16 8 17 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 7 9 3 1 3 4 6 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.3016 -0.951 0.1145 -0.7218 -1.5637 -0.8121 0.4902 1.1423 -1.5762 0.5442 -0.1664 -1.6479 -2.6351 -1.4367 -0.2639 -1.5192 0.5643 0.9293 -0.2859 1.0108 -0.87 0.2082 -0.0628 -1.3503 1.3307 0.0193 1.8994 -1.6344 0.7719 -0.1816 -0.1792 0.1751 -1.7711 -2.1023 1.5203 2.1414 0.2554 -0.0508 -0.6457 -1.3343 0.8732 0.4748 0.4027 0.0247 -0.1592 -1.2916 -2.0922 -1.7699 0.674 1.9341 1.3244 0.1082 1.4753 -0.1845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000286900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.4746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 7836241902763734789 13024252 1 15936405611544724922 137420 1 10761314162624907701 16945 1 18335713740374797595 21040471 1 18122075212256649221 29004967 10 18342746199518756506 369184 2 18340469102701125762 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 158.77 1.88 1.31 1.04 0.81 0.05 -0.25 -0.16 0.42 -0.14 0.12 -0.28 -0.01 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 340.493 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.07.16 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 3 0.06 7 0.06 8 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 7 2 3 4 5 6 7 8 rings 8 2 0 2 0 0 0 0 1 2