2450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 8 8 8 7 6 6 6 1 1 1 1 1 1 4 -1 6 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 7 8 14 9 15 6 6 7 8 9 10 11 12 13 1 1 1 1 1 1 2 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 0.405 0.1533 2.5172 -2.1309 -1.4506 -1.2449 0.2008 0.3744 1.1758 -0.2994 1.3933 1.0786 1.0232 -0.7859 2.5917 1.3855 -2.2559 0.4205 -0.3082 1.1254 0.3338 0.1156 -1.3157 0.4991 -1.5592 -1.4735 -0.1691 1.5226 -2.2108 1.0129 1.6974 -0.3107 -0.429 0.3605 -1.1519 -0.2208 0.2176 0.7356 -0.8987 1.5657 1.1066 -1.761 -1.2604 -0.5569 0.3385 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000099200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 8205467012501135977 137420 1 8335577205836669336 16714656 1 18042976551859970671 21040471 1 18334848463336239002 24536 1 17678996254447744741 29004967 10 16988578925696156332 5084963 1 18187092762338528992 5943 1 8229558467754413640 68250623 7 16621855337728903491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 162.7 2.13 1.78 1.34 0.1 0.51 -0.01 -0.24 0.61 0.09 -0.72 0.09 -0.44 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 292.772 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 107.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 9 18 11 4 13 7 12 16 2 10 17 5 6 3 15 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 11 1 -0.23 14 0.4 15 0.4 2 -0.68 3 -0.68 4 -0.52 5 -0.52 6 0.8 7 0.47 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 anion 1 5 acceptor 9 0 0 0 0 0 0 0 1 1