10235 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 8 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 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 12 7 10 12 8 9 25 6 7 8 15 6 9 10 16 17 18 19 20 21 22 23 24 11 13 26 14 14 27 28 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 4 6 8 7 15 2 1 5 6 10 9 16 2 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 -2.2854 -0.6076 2.0334 1.8336 1.1718 1.8572 0.3745 2.5749 1.9492 -0.2698 -1.2118 -1.9205 -2.5692 -2.9304 2.3572 1.2017 1.3422 2.8899 0.0322 0.2979 2.5238 3.638 2.9611 1.4644 2.6169 -0.9755 -3.2925 -3.95 -2.0866 -0.514 0.188 -1.1482 1.211 0.1294 -1.5789 -0.9239 1.4165 0.8347 1.7857 -0.919 1.4393 0.1659 -1.9468 2.1496 -0.0173 0.4187 -2.0917 -2.3174 -1.8354 -0.7405 1.7789 2.1913 0.3488 2.8387 2.2409 -0.11 0.2785 -0.1633 1.5016 -0.6112 -0.6095 -1.4413 -0.4085 0.7213 0.7078 -0.3216 -0.2003 0.1412 0.1139 0.2914 -1.1513 -1.1785 -2.3989 -1.6716 -1.3179 0.3995 1.3274 0.5195 0.4862 1.3133 2.3217 -0.3116 0.2134 0.5329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 31.993 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680611 10 18040990760861639618 12251169 10 18409157797137529056 12326174 3 15357699716827508644 12382932 28 18340483460528986953 12423570 1 8276538113139728996 12524768 44 18411425016047272117 12696612 119 18410289237594511160 13538477 17 18040723566872760015 15775835 57 18410018727537386544 15852999 172 18120342437997834621 16945 1 18338520720577818213 17804303 29 18267584611431530994 17990270 104 18410016562878975126 20361792 2 16298657292363901402 20511035 2 18343300331904351838 20588541 1 18053386500540293198 20653091 64 17822292426619822702 21501502 16 18411700997465444453 232386 152 18334295323367937022 2334 1 18266745855805254935 23388829 49 17765985486989556743 23419403 2 17329090087764386493 23552423 10 18042979837736890069 23559900 14 18054799386721858766 2748010 2 18340211889857494231 5084963 1 18270972236615537205 5337951 7 17916311545414688772 53812653 166 18125721179982213153 7364860 26 18412269466868929900 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.28 4.11 1.97 1.05 1.33 0.23 0.03 0.16 0.7 0.55 0.02 -0.79 -0.09 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 589.542 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 142.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 -0.03 11 -0.15 12 0.62 13 -0.15 14 -0.14 2 -0.47 25 0.36 26 0.15 27 0.15 28 0.15 3 -0.9 5 0.14 7 0.3 8 0.27 9 0.27 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 6 1 1 acceptor 1 3 cation 1 3 donor 6 2 10 11 12 13 14 rings 6 2 4 5 6 7 10 rings 6 3 4 5 6 8 9 rings 14 2 2 0 0 0 0 0 1 1