737139 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 16 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 6 11 5 11 13 11 17 18 6 7 8 9 12 10 14 10 15 16 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.9169 3.786 1.1749 2.388 -0.1528 -1.2008 -0.4181 -2.5142 -1.7316 -2.7797 2.3651 0.3743 1.2813 -3.3424 -1.9391 -3.8024 3.2498 1.5582 -2.6701 -0.2954 -0.5094 1.0326 -0.0771 -0.975 1.2856 -0.5103 1.7503 0.8525 0.1163 2.0071 -1.4538 -1.1967 2.8107 1.2143 1.4958 1.2728 -0.2258 0.6931 0.223 -1.1047 0.1523 -0.0497 0.2875 -0.1166 0.2205 0.0184 -0.098 0.4675 0.5876 -0.2738 0.3308 -0.0326 -1.3733 -1.636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B3F7300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.5444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.334 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18343586226529094738 13024252 1 14707207699764079321 13380535 76 18341327795106835759 14325111 11 18339922610846143728 15669948 3 18339363084208588694 15775835 57 18336548213945092512 16945 1 18341336672962082793 17846911 113 18271802393680285721 193761 8 17763742496348935273 20645464 45 17703785920684722824 20645476 183 18041576817781551886 20871998 184 18129946800789311487 21040471 1 18340768148114705107 23402539 116 18272074003232960799 23552423 10 18051134688052663511 23559900 14 18201998812302943866 2748010 2 18195536891412523471 305870 269 18121215377015468890 369184 2 18410572889950764432 6333449 129 18343577447483956041 7364860 26 17767402379262467231 75552 356 18411976983758761450 9939556 21 18260267494792621934 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 222.13 5.02 2.05 0.77 4.38 1.15 0.07 -0.66 -0.4 -1.29 0.11 0.39 -0.09 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 438.855 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 19 14 17 18 8 16 13 9 15 2 4 10 6 5 11 12 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.18 10 -0.15 11 0.5 12 0.15 13 0.37 14 0.15 15 0.15 16 0.15 17 0.37 18 0.37 2 -0.38 3 -0.55 4 -0.8 5 0.12 6 0.18 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 donor 1 4 donor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 3