71098 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 10 23 13 24 10 6 19 20 6 7 14 15 10 16 8 9 11 17 12 18 13 21 13 22 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 4 10 5 16 2 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 1.7271 -4.2133 3.4506 3.2442 1.0624 2.0502 -0.3513 -1.1985 -0.7695 2.5156 -2.503 -2.0739 -2.9406 1.0477 1.379 1.624 -0.866 -0.1041 3.6352 2.9823 -3.1732 -2.4029 2.0023 -4.3449 -1.5966 -0.6209 -1.1874 1.4946 1.0053 0.6553 0.5693 1.4425 -0.694 -0.7832 1.0403 -1.0962 -0.229 2.0908 0.5639 0.8245 2.4318 -1.3754 1.4097 2.4746 1.7199 -2.0874 -2.5357 -1.5256 -0.9966 -0.3958 0.4296 -0.2358 0.7676 -0.3537 0.4555 -0.2053 0.8379 -0.2474 -0.4924 0.5507 -0.1144 0.9402 1.7227 -1.3492 -0.506 1.3599 0.7024 -0.3391 -1.0116 0.8511 -0.9297 -0.0636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000115BA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.4999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18407755941218833820 10857977 72 12103842371718169817 11769659 78 17702936063153906327 12032990 46 18260552268605039323 12251169 10 10592040254335203866 12716758 59 18040716965518471849 12897270 3 18337116755977542532 12932764 1 17131826586255291953 14251717 144 18202562882404520783 14325111 11 18335420157922527505 15219456 202 18410011048098976905 15775835 57 18059576952783472742 16945 1 18192718838593916169 17990270 104 18269844133696485406 18186145 218 17895191074012305045 200 152 17988923361953169852 20201158 50 18412829053562167518 20279233 1 18334577983449465008 20361792 2 16487253266001360881 20645476 183 16081088199265934683 20645477 70 18413106156436315887 20671657 53 18269284469625069790 21501502 16 18340494382499179032 21501925 9 18411128122327866490 22802520 49 18261120663980821521 23402539 116 18261380135692524644 23552423 10 18187366519074340617 23559900 14 18337944572928472226 57812782 119 18334292046075671102 7364860 26 18339079405908789592 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 5.98 1.6 0.86 0.42 0.05 -0.03 -0.98 0.94 -0.56 0.11 -0.04 -0.09 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.531 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 7 5 10 9 4 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 10 0.66 11 -0.15 12 -0.15 13 0.08 17 0.15 18 0.15 19 0.36 2 -0.53 20 0.36 21 0.15 22 0.15 23 0.5 24 0.45 3 -0.57 4 -0.99 5 0.14 6 0.33 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 3 1 3 10 anion 6 7 8 9 11 12 13 rings 13 1 1 0 0 0 0 0 1 2