25181201 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 16 9 8 7 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 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 18 19 4 8 18 9 5 9 6 10 12 15 8 9 14 16 11 20 13 17 13 21 22 18 23 24 25 26 19 27 28 29 30 19 31 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 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 0.3476 5.4648 0.3421 -0.3818 -1.7598 -2.3548 1.9343 1.9668 0.5632 -2.5508 -3.9367 -3.7409 -4.5318 3.1002 -1.5324 3.1748 -4.7829 4.3204 4.3576 -2.095 -4.2185 -5.6103 3.0765 -0.671 -1.1972 -2.1235 3.2136 -4.8674 -4.3538 -5.7893 5.3149 1.5176 -0.7359 -1.6679 0.1866 0.0196 -1.1318 -0.1742 0.985 -0.6593 1.021 0.871 -1.2816 -0.2803 -0.775 -2.2211 1.5793 1.9415 -0.1826 0.9879 1.9169 -2.1742 -0.4103 -1.6805 -1.834 -2.927 -2.7859 2.4856 1.7903 2.9322 1.943 1.4378 -0.9896 0.7581 1.1124 -0.1489 -0.1112 -0.627 0.207 -0.5563 0.4578 0.452 0.4999 -0.5794 -0.0159 0.6634 -1.2357 -0.8869 1.1019 0.3347 -0.4362 0.8682 -0.9746 0.0175 1.26 -1.7887 -0.4707 -1.9666 -1.483 2.1826 0.917 0.6695 -0.6844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01803C1100000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.5242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.359 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410287051382388966 10906281 52 18187660128325309156 11471102 20 17894346709507101348 12107183 9 17834958572616756850 12236239 1 18408884057766053429 12403814 3 18186236221691004477 12500047 106 17775564247375129959 12670546 56 18341606053147624077 12788726 201 17980767360882515375 13140716 1 17895477050541847784 13167823 11 18410574019674882302 13760787 5 17748828527261353468 13862211 1 17967524654428193170 14004511 7 18409168822176107264 14739800 52 17914888966949029104 15196674 1 18261393381492906644 15209289 33 18186518812778813987 15375358 24 15482672390083364054 15375462 189 18187641392855310760 15848702 151 18411137991999526702 16752209 62 18059561517288475183 1813 80 17749115439745828062 18186145 218 17894625980944036550 19050596 39 18408323289223683728 19422 9 18409166644817741823 19489759 90 17418373588735283733 200 152 18335697277722954007 20279233 1 15841555192854882766 20612939 158 17895193341897514460 20739085 24 17749681718114624988 21267235 1 18334863826397651795 23175994 123 16225766324410193085 23184049 59 18040437706787226684 23402539 116 17846772997183254237 23402655 69 18410295843575939980 23557571 272 17489593389061640209 23559900 14 17417266350661900452 2838139 119 17823121351710024797 34797466 226 17131280189348695372 4214541 1 18342738520259779301 474 4 18041000699468904756 5104073 3 18335138734569775800 573450 72 18343016709512499599 633830 44 18261399952898514150 7064713 232 18343298141460559080 77492 1 18409445912376239743 9981440 41 17183901909331489368 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.74 10.18 1.92 1.07 2.37 0.13 0.05 -1.88 -1.88 -1.21 0.24 0 0.04 -1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 818.608 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 211.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 2 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.09 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 -0.15 17 0.14 18 0.19 19 -0.15 2 -0.19 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 3 -0.57 31 0.15 4 -0.19 5 0.12 6 -0.14 7 0.09 8 0.1 9 0.54 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 5 1 4 7 8 9 rings 6 5 6 10 11 12 13 rings 6 7 8 14 16 18 19 rings 19 0 0 0 0 0 0 0 1 1