89594 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 3 6 8 10 12 4 7 13 5 14 15 6 16 17 18 19 9 10 20 21 22 11 23 24 12 25 26 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 3 1 4 7 13 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 -1.7023 2.2968 -0.8846 -1.4955 -2.6857 -3.0281 0.5872 -1.7618 1.5569 1.0008 2.9009 3.2156 -1.0084 -1.8454 -0.8018 -2.3896 -3.522 -3.6094 -3.6021 -2.3643 -0.7627 -2.1975 1.2798 0.3027 3.6775 4.2491 -0.7962 -0.7091 0.3095 1.5824 1.0984 -0.2382 0.1544 -1.9503 0.7025 -0.5357 0.5451 -0.1627 0.3665 2.2456 2.1528 0.965 1.8029 -0.8662 -0.088 -2.746 -2.3668 -1.7036 1.2544 -0.9778 0.9638 -0.3134 -0.0339 1.2171 -0.5713 0.0436 0.8596 0.2329 -0.2513 -0.9217 -1.0791 0.8738 -0.7593 0.3895 -1.6624 -0.7571 0.6709 1.9076 0.8293 0.9151 -0.6903 -0.4698 -1.0885 -1.8965 -1.9728 1.577 -1.389 0.6833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00015DFA00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17775003526630995877 11031198 65 15195570112767051744 124424 183 16630243602600998766 12716758 59 17917438587693076950 12932764 1 18260546727622590676 13024252 1 16226046682879912029 13538477 17 18408885174204472783 13581323 91 18343582940815744751 14144814 61 18408043996021716112 15669948 3 18342177807847078535 15775835 57 18335709325059071392 16945 1 18272369771797619637 17844478 74 16200440186260247257 19422 9 18261119568669312802 20645464 45 17275099513985106371 20871998 184 18059580243045283455 21061003 4 15791740684565994036 21930827 45 17775288257134836167 22445834 79 18114461171538339858 23236772 104 18187931711079941641 23402539 116 17917418822849705989 23552423 10 18046347710651554349 2748010 2 17832141619578997365 276578 36 17986406502870703379 3248919 1 18131066030632652660 369184 2 17385724686165187853 63268167 104 17603863420775935508 77492 1 18260548934961214197 8030462 33 18186801408873701612 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.99 5.05 1.44 1.11 1.12 0.29 -0.05 -0.19 -0.59 -1.11 0.21 0.41 0.08 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 494.786 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 8 5 2 1 4 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.81 10 0.16 11 -0.15 12 0.16 2 -0.62 23 0.15 24 0.15 25 0.15 26 0.15 3 0.41 6 0.27 7 -0.14 8 0.27 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 1 cation 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 9 10 11 12 rings 12 1 1 0 0 0 0 0 1 1