6305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 13 27 13 9 10 20 8 24 25 6 7 10 8 16 17 9 11 13 18 12 19 14 21 15 22 15 23 26 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 8 4 6 13 18 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 21 22 23 24 25 26 27 1.4762 2.5598 -1.6474 3.8759 0.1475 1.5065 -0.8667 2.5601 -1.9823 -0.3625 -0.9431 -3.1751 2.2083 -2.1298 -3.2274 1.4724 1.8346 2.6391 0.0723 -2.262 -0.1001 -4.0301 -2.1948 4.5715 4.1549 -4.1393 1.2617 -0.8154 -1.9472 2.0044 0.3655 1.1323 0.9845 0.1349 0.4881 0.7078 2.2702 -1.2045 0.0055 -0.8852 -1.9193 -1.3216 0.2941 1.9497 1.1902 3.2449 2.6639 -1.6864 0.4699 -2.9522 0.1348 1.2657 -1.8953 -1.7057 1.7282 0.0879 0.5482 -0.5832 -0.4236 -0.983 -0.3859 0.0402 0.2286 0.1579 -0.8169 0.4346 0.586 -0.6176 -0.0012 -1.837 -1.3927 0.8789 0.3304 1.0051 -1.3035 0.9143 -0.949 0.1255 -0.9717 0.1434 2.0797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000018A100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.3006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.819 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18044063921631987172 12382932 28 18342172297346008739 12553582 1 18339637957620267583 13221675 6 18410296938460187006 13538477 17 18409445856177914860 15001771 113 18337390560110812629 15076042 46 18270116786388370305 15375462 189 18335425724268409835 16752209 62 18340195302926022533 16945 1 18341606031762393341 17804303 29 18056201271877253182 19422 9 18335426712311406226 20442098 301 18341891883389899966 20510252 161 17988370260576517201 20645477 70 17690549106974296535 20871998 184 18202566163648381989 22112679 90 18128831913457911133 22445834 79 18408325471008859442 23236772 104 18333455352113071832 232386 152 18269843171275638837 23388829 49 18338797917777723101 23463225 33 18410860962229259495 23552423 10 17905326578571904349 23559900 14 18272931614193070404 23598294 1 18270408191435270001 2748010 2 17186174063400709389 3312278 4 18335986462239826991 34934 24 18410289241900190429 427121 178 16123918433733439433 7364860 26 17840586221194573353 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.99 5.19 2.17 0.99 1.38 0.26 0.17 -1.69 0.1 -0.46 0.05 0.29 -0.14 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 619.038 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 18 9 4 15 19 14 17 6 16 12 13 10 7 3 11 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.65 10 -0.3 11 -0.15 12 -0.15 13 0.66 14 -0.15 15 -0.15 19 0.15 2 -0.57 20 0.27 21 0.15 22 0.15 23 0.15 24 0.36 25 0.36 26 0.15 27 0.5 3 0.03 4 -0.99 5 -0.18 6 0.18 8 0.33 9 -0.15 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 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 1 2 13 anion 5 3 5 7 9 10 rings 6 7 9 11 12 14 15 rings 15 1 1 0 0 0 0 0 1 1