10612 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 28 29 30 31 32 33 34 35 8 8 7 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 13 15 15 15 16 16 16 17 17 17 18 18 18 12 14 8 9 13 10 14 15 12 14 16 11 17 18 10 13 10 12 11 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 -0.4415 4.073 -0.7818 2.6389 1.8239 -4.2889 0.8986 0.3267 -2.1233 1.3399 -2.936 0.4808 -0.387 2.9353 3.6849 2.1083 -5.09 -4.2618 -2.5936 -2.0243 -2.4347 -2.9745 -1.0753 4.6509 3.4135 3.7731 1.2247 2.5171 2.871 -4.6854 -6.1231 -5.1365 -3.6462 -3.9177 -5.2762 -1.9244 -1.0647 1.0474 0.7507 -1.519 -0.0435 2.4624 0.2775 0.5979 1.1677 0.3845 -1.1411 2.3554 -0.6352 1.7374 -2.95 -0.213 -1.2899 1.3647 -0.2962 -0.345 1.3294 3.1813 1.2614 2.3388 2.3825 -3.5616 -3.2089 -3.1663 -0.9917 -0.476 0.7251 -2.0625 -1.1314 -1.6942 -0.4887 0.4577 -0.4831 0.2099 -0.0145 0.1725 -0.1032 -0.2762 -0.7684 -0.046 0.5054 -0.2802 -0.3687 0.235 0.4492 0.0084 1.3863 -0.5953 -1.3975 -1.3882 1.1559 1.0633 -0.4866 0.6355 1.3222 -0.4304 -0.1866 0.9903 -0.7465 2.0431 1.1332 1.9508 -0.1201 -1.6218 -0.7009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000297400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.4603 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18196931299985417704 10967382 1 18410568530912230998 10980938 120 18410290336979330558 11471102 22 18338242574153178843 11796584 16 16443616905364829579 12032990 46 18337108964922471084 12236239 1 17846495963750970701 12251169 10 18342461430882397855 13140716 1 18194956572769710224 13862211 1 18410004425681639966 14251717 144 18410570721387866903 14252887 29 18334019384551226225 14787075 74 18186805781319499778 14790565 3 17975701906776885684 15196674 1 18411134762204952583 15375462 189 18412544301736153291 15475509 84 17771634455484546641 16945 1 18267851818806160470 19591789 44 18411698768836594246 200 152 18200865271517523565 20028762 73 18201716310271030647 20261772 1 18341895220690356119 20645477 70 18335689538803927087 20739085 24 18336840722513711132 20871998 22 18267592312133598687 21267235 1 18410863139619754166 21673915 165 18268707384702584303 221490 88 18264769848811086622 2255824 54 18264776643338910621 23184049 59 18412547625977536809 2334 1 18194670691435979150 23559900 14 17975121055393908430 2748010 2 18122892141170233892 33824 294 18408602578162293539 5104073 3 18336824195553397025 58807428 26 18195222603465758232 602551 16 15194711471927531727 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 333.79 8.03 2.66 0.84 7.87 0.46 0.12 1.64 2.55 -2.14 -0.23 0.72 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 698.372 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 7 4 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 0.29 11 0.27 12 0.71 13 0.04 14 0.69 15 0.3 16 0.3 17 0.27 18 0.27 2 -0.57 23 0.15 3 0.05 4 -0.42 5 -0.42 6 -0.81 7 -0.57 8 -0.24 9 0.26 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 6 1 1 acceptor 1 2 acceptor 1 6 cation 3 3 7 13 cation 5 3 7 8 10 13 rings 6 4 5 8 10 12 14 rings 18 0 0 0 0 0 0 0 1 1