132875 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 9 9 11 11 13 13 14 14 15 10 8 9 12 16 16 6 12 16 21 8 10 11 13 10 12 14 17 15 18 15 19 20 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 2 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 0.2501 0.2539 -2.5174 -4.7917 -2.5201 -3.7906 1.8967 1.8711 -0.4065 0.5683 3.1564 -1.8282 3.0582 4.3359 4.2849 -3.821 3.2227 3.0279 5.2964 5.2073 -4.5725 -2.7069 1.5224 0.9784 1.3099 -1.2713 -0.8021 -0.4741 0.9238 -0.0489 -1.018 -1.1206 -0.1899 1.6823 -0.3712 1.0155 0.5707 -2.2059 2.7682 -0.8788 1.5898 -1.4451 0 0.0004 0.0006 -0.0001 -0.0004 -0.0009 0.0002 0 0.0008 0.0006 0 0.0004 -0.0005 -0.0002 -0.0005 -0.0003 0.0001 -0.0007 -0.0002 -0.0008 -0.0014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002070B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.9302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412535526880921979 10411042 1 17329992396138357315 10608611 8 18410290345548471384 10967382 1 18410573959756291174 11132069 177 18410852170336297904 11401426 45 18342734126592586128 11471102 20 18411416194184517532 13140716 1 18265324187782256738 13380535 76 18410294717820020907 13922767 16 18413668011188627968 14178342 30 17906434877908373010 14325111 11 18410575114812291488 14415576 193 18409451366615590045 14911166 2 18412272731418205630 15196674 1 18410856581125188550 15309172 13 18411145748399077483 15442244 35 18052259496668346560 15536298 74 18342739624329988572 15775835 57 18411420626295276910 16945 1 18194683670241526626 17834072 33 18273208725298015453 18186145 218 18335416859535019182 193761 8 17762055437279024128 19784866 9 18339360768941485595 200 152 18060132150827346253 20645477 70 18342175522893179383 21267235 1 18411146843605279151 21421861 104 17753328664712482771 21452121 103 18200301230500354720 231179 274 17894904097071686013 23402539 116 18272363192129184004 23402655 69 18343301478903362204 23463225 33 18408602552561054342 23559900 14 18343865520385027506 25 1 18409164394112460279 2748010 2 18337679705957331158 335352 9 18410856512917675014 3545911 37 18410577279766069445 4072396 5 18263628589979861522 4214541 1 18410575089348572737 4990 188 18059864969285480174 5104073 3 18410011052409593971 633830 44 18342175557331746854 69090 78 18339920514918174334 7364860 26 18268993072673070678 77779 3 18410294730709794757 8272917 22 18269840822023694031 9709674 26 18411987991618146510 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.29 8.35 2.05 0.6 3.45 0.83 0 -2.44 0 -0.27 0 -0.08 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 681.168 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.12 10 0.12 11 -0.15 12 0.69 13 -0.15 14 -0.15 15 -0.15 16 0.78 17 0.15 18 0.15 19 0.15 2 -0.08 20 0.15 21 0.37 3 -0.3 4 -0.57 5 -0.51 6 -0.37 8 0.04 9 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 4 acceptor 1 6 donor 5 2 7 8 9 10 rings 5 3 5 6 12 16 rings 6 7 8 11 13 14 15 rings 16 0 0 0 0 0 0 0 1 2