661336 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 7 7 7 7 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 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 13 14 14 15 15 16 17 17 18 5 6 9 10 13 27 9 16 11 16 7 19 20 8 21 22 8 23 24 25 26 10 11 12 13 14 15 17 28 18 29 30 18 31 32 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 22 23 24 25 26 27 28 29 30 31 32 2.4908 -0.3954 1.5975 -0.8009 2.4774 3.7902 3.9495 4.5196 1.4115 0.1148 -0.9616 -2.157 -1.7732 -3.5315 -2.7001 0.4943 -4.4687 -4.0571 1.9695 2.0458 4.3195 3.6972 4.0888 4.4287 5.6063 4.2688 0.1206 -3.867 -2.381 0.6759 -5.5296 -4.8019 -0.126 -1.0216 2.0672 2.4741 -1.4791 0.2079 -1.8845 -1.1324 0.7308 0.2485 1.128 0.3569 -0.9857 0.6693 -2.0332 2.8471 -0.3687 -1.6987 -2.171 -1.5322 0.9117 0.6455 -2.9668 -1.5381 -1.0195 -1.6585 -1.8842 1.7018 -3.0694 3.9153 -0.1329 -2.4897 0.0152 -0.0445 0.0957 0.092 0.5658 -0.563 0.5723 -0.6178 0.0405 0.0104 0.0368 -0.0041 -0.0546 -0.0031 -0.1042 0.1176 -0.0526 -0.1023 -0.1106 1.5702 0.0892 -1.5624 0.4999 1.496 -0.5708 -1.5469 -0.0899 0.0354 -0.1429 0.1619 -0.0521 -0.1402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A175800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.2542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.922 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18343017800835418431 10616163 171 18339645516873751230 10618630 7 18409729547658235678 10967382 1 18266457792058529291 11543360 7 16153716452359556855 11578080 2 17605529134085765660 11680986 33 18193839468850212873 12032990 46 18411139160214488363 12403259 327 15051733118239396974 12553582 1 18410285900299661018 13140716 1 18341617031542773945 13288520 33 18413111636661455294 138480 1 14663860132244000328 13862211 1 18411695461574788503 14115302 16 17895205423366341230 14178342 30 17975397037587411546 14790565 3 17763469409117306561 14866123 147 17837777729241952347 15042514 8 18122907525547798696 15099037 51 18410006599187870805 15196674 1 18410856568229730670 15352361 1 18411418401703060878 15375462 189 18259985950711592298 15442244 35 18412546539546184753 15536298 74 18270679891008165136 16752209 62 18191853531670116465 16945 1 18410004403985062505 17492 89 18124311872722845927 17804303 29 18413109459308032957 18186145 218 17749659796764738263 18222031 100 18202557393314821815 19141452 34 18131350813061540647 200 152 18187365407020910018 20028762 73 18059011817325889703 20281475 54 18410013225758126736 20291156 8 18410573985320373122 20510252 161 18128253377015483888 20645477 70 18268144438959604583 20871998 22 18411975897090155960 20871999 31 18261391113655177060 21029758 27 18334584533622887277 21250096 35 18411134731945203978 21267235 1 18410583880782929615 21296965 67 18412261731353014472 221490 88 18191311691528570827 2255824 54 18191588759926708572 2297311 6 18271536290950748766 23366157 5 18042964470349621212 23402539 116 18200585904894891045 23463225 33 18411701010566591719 23557571 272 18058455301147872956 23559900 14 18412538795925871864 2748010 2 18339067311059045621 2871803 45 18334575724761150630 3004659 81 18114463375442488742 3091708 16 9138052700683608496 314173 41 18410300232721390470 335352 9 18411419480335743645 34934 24 18341045328424852116 352729 6 17473815130867732921 465052 167 18343027726309959695 5104073 3 18412826893082530465 7364860 26 18198059390093303720 8809292 202 18334297595442650907 8863177 126 17897742083187566187 9709674 26 18120372318180764939 9981440 41 17329984111019512337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 350.51 8.28 2.62 0.68 1.24 1.24 -0.01 -5.17 -0.68 0.2 0.2 0.28 -0.09 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 787.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.84 10 -0.15 11 0.26 13 -0.15 14 -0.15 15 -0.15 16 0.47 17 -0.15 18 -0.15 2 0.03 27 0.27 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.37 6 0.37 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 cation 1 2 donor 3 1 3 9 cation 3 3 4 16 cation 5 1 5 6 7 8 rings 5 2 10 11 12 13 rings 6 12 13 14 15 17 18 rings 6 3 4 9 10 11 16 rings 18 0 0 0 0 0 0 0 1 3