6561 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 3 4 5 6 7 8 9 10 11 12 13 2 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -1.8077 0.5259 1.5409 0.6006 -0.8597 0.7337 1.4999 2.5591 1.344 1.5976 -0.1245 0.3807 -0.9868 -0.0099 -0.0067 0.8778 -1.4431 0.5819 0.0031 1.9047 0.5036 0.9185 -1.8636 -2.0773 -1.5031 1.6104 0.2711 -0.4179 0.2962 0.0855 -0.235 -1.4943 -0.0832 0.1479 1.3734 -0.0817 -0.4362 1.1572 -0.6161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019A100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.3755 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 139733 1 9653559800949512614 16714656 1 18189907589573465044 20096714 4 18130786793260186360 21015797 1 9006473018831739740 21040471 1 18338519767110915660 24536 1 17458636566346478573 5943 1 9503810449199931382 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 97.03 1.88 1.27 0.68 0.47 0.45 -0.02 -0.42 0.25 -0.42 0.06 -0.03 -0.02 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 168.106 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 65.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 13 0.06 2 0.06 5 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 3 2 3 4 hydrophobe 5 0 0 0 0 0 0 0 1 2