73864 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 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 12 12 12 13 13 13 22 32 23 33 10 11 12 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 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 1.1183 0.1372 -1.0466 -0.176 -1.3229 0.8325 4.7506 -4.6224 0.0183 1.2691 -1.275 0.0391 -0.1627 1.5118 -1.425 2.1964 -2.1389 2.682 -2.5725 3.3665 -3.2863 3.6093 -3.5031 0.7996 -0.7009 2.0639 -2.0287 2.857 -2.7326 4.0857 -4.0024 4.7543 -5.1535 -2.4843 -0.9918 -2.4697 -0.9614 -2.3486 -2.5731 2.3752 2.512 -0.6962 0.1155 0.1978 -1.6664 -1.6587 1.002 1.0451 -0.0115 0.0514 1.7611 1.838 0.7476 0.8444 1.6339 1.7377 1.1413 1.161 -0.6821 -0.6021 2.452 2.5372 0.6448 0.7606 2.9326 2.3125 -1.1649 -2.4054 -1.3268 2.3981 1.1694 1.3499 -0.0622 0.059 -0.0012 -0.0174 0.0158 -1.2383 1.2381 -1.0667 1.0639 1.0167 -1.0192 -1.0819 1.0789 1.0015 -1.0043 -0.0478 0.0448 -1.8745 1.861 1.8571 -1.8706 -1.9023 1.8952 1.8097 -1.8176 -0.8593 -0.7311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001208800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 74.2898 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 10863032 1 18411975862535180142 10948715 1 18410571781838503041 11640471 11 18338503196990164928 12173636 292 18044372962182556280 12491281 212 18342166812984060056 12788726 201 18049428542137948914 12892183 10 15719383997585496592 13024252 1 17753320165199309862 13134695 92 17684085777545014503 13149001 5 17978544977326070991 14142880 1 18044364152914956260 14181834 199 17414439389864966614 14787075 74 18045212997783160395 14817 1 13119102735235919862 15534591 1 18337103579075770816 15848702 105 18200297927153149149 15906896 17 18264771149880436538 16945 1 18058443369143298519 17093844 174 18199187472930579904 17492 54 18268412677000297789 17980427 23 17407645469020767961 1813 80 17477482006436558527 18981168 100 18122659168852832828 19765921 60 18411697656445397921 19868273 293 18129940208330743628 20510252 161 18046912850948301178 20602899 9 16701748240953064950 21330990 113 17558292061287716891 21524375 3 18410854356321975977 21731228 192 17967254212584175240 21756936 100 18115878562908671676 22149856 69 17200506310040915625 22907989 373 17628930215720689020 2306618 200 17344362287247014168 23419403 2 17690613719850101186 23526113 38 15410034318114318910 23559900 14 17413580654847401541 298252 57 18202277022102351992 394222 165 18337665296415822329 4340502 62 18187653462541724113 474 4 18336546014916750545 5845 1 8195091385442955811 633830 44 18409445847577463452 7364860 26 17842556245394042453 9981440 41 18272363235179077402 9999458 23 17969224434536957562 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 417.95 6.13 2.88 1.73 0.59 1.04 0 -7.12 0.01 -0.19 -0.01 -0.02 0.81 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 925.708 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.34 10 -0.14 11 -0.14 12 1.02 13 1.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.34 5 -0.34 6 -0.34 7 -0.53 8 -0.53 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 7 donor 1 8 donor 6 10 14 16 18 20 22 rings 6 11 15 17 19 21 23 rings 23 0 0 0 0 0 0 0 1 3