21642823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 4 18 6 19 7 20 5 6 7 8 9 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 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 14 15 16 17 18 19 20 -0.0121 -2.4497 -0.0683 -0.0058 1.2598 -1.2482 -0.0507 2.575 1.264 1.2379 -1.2719 -1.2512 0.8049 -0.9433 2.7103 3.4149 2.6315 0.0188 -3.1888 -0.0987 1.3146 0.355 -2.136 0.2913 0.4552 0.4916 -1.0544 0.2827 1.462 -0.2555 -0.2375 1.499 -1.1692 -1.1195 -0.7475 0.5202 0.9489 2.1761 0.4951 -2.955 1.0591 -0.0811 -0.1211 0.0576 -0.8154 -0.8322 0.7972 -0.0641 -1.2533 -1.6506 -1.6493 -1.2634 1.4711 1.4302 0.2775 -0.7253 0.802 0.6091 -0.6972 0.4021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014A3E4700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 15.8106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 12129343168570220499 16714656 1 18040715913035290829 21040471 1 18334011717870968332 24536 1 17985015741052714708 29004967 10 17060062578864452532 5084963 1 16370724820392458772 5943 1 14618571815067514112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 147.03 2.54 1.47 0.96 0.49 0.94 -0.1 -0.67 0.33 -0.17 -0.06 -0.01 -0.16 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 267.273 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 94.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 13 20 18 6 19 11 9 4 17 23 16 24 22 7 15 12 10 14 5 2 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 18 0.4 19 0.4 2 -0.68 20 0.4 3 -0.68 4 0.28 6 0.28 7 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 8 hydrophobe 8 0 0 0 0 0 0 0 1 1