12725100 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 16 7 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 2 2 2 3 3 4 5 5 5 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 4 7 7 10 20 6 7 6 6 8 9 11 16 12 17 14 18 19 13 21 13 22 23 15 24 25 26 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 1.2686 3.0857 0.78 -0.342 -1.6345 -0.3837 1.7777 -1.6527 -2.8318 3.5928 -2.868 -4.047 -4.0651 3.938 3.3821 -0.7369 -2.8555 4.5029 2.8763 3.7775 -2.8826 -4.9795 -5.0113 4.6979 3.6806 2.624 2.5824 0.7713 0.1862 2.1331 0.1519 0.8543 1.0329 -1.2428 0.8642 -0.5082 -1.9252 0.1817 -1.213 -1.3409 -2.5278 -1.8257 1.9509 -0.3408 -1.007 1.5016 -3.0111 0.7358 -1.7443 -0.9592 -3.0882 -2.9576 -0.3889 0.3916 0.2743 -0.4567 -0.0177 -0.0753 0.1449 -0.033 0.0535 0.8451 0.0227 0.1092 0.0938 -0.3475 -0.6159 -0.0942 0.0755 1.4318 1.5086 0.2443 0.0093 0.1665 0.1373 -1.0251 -1.495 0.0296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C22B6C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.7725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18050852418196137046 10618630 7 18409729534863043542 11543360 7 13695876942942429305 116883 192 18337673014435324316 117890 22 18272376343140261494 12006461 19 18412545409631948426 12032990 46 18408887325845860001 12553582 1 18262230028337752402 13533116 47 18130223865309037899 14252887 29 18411980269667180170 14350558 41 18412267254902347276 14866123 147 17478618905764624418 15352361 1 18339361864533192318 15422964 175 18340481176044111862 15442244 35 18410858771849088689 15536298 74 18341893008666011378 17804303 29 18413111653967885849 17834074 16 18413107238620309722 1813 80 17676493825901446476 18186145 218 17240755237710414025 19141452 34 18343300345090109111 19591789 44 16970836888148285584 20281475 54 18411424981751006036 20374829 77 18336263440729001418 20645477 70 18190735521765863687 20871998 22 18410854343874657664 20871999 31 18187651241447279812 221490 88 18189905394528711186 2215653 11 18271523092078313943 2255824 54 18047474705806991740 23463225 33 18410856598389466861 23559900 14 18342167912364176640 314173 41 18334017194102171730 4416823 128 18340770343302098158 449060 23 18334010567025409418 5104073 3 18337954605703128897 7364860 26 18267021846209423024 9709674 26 18263927811672151603 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.6 8.03 2.65 0.73 0.05 0.17 0.01 -4.78 0.39 1.49 -0.57 0.33 -0.04 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 616.268 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 7 14 6 12 13 8 2 11 3 5 4 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 0.18 10 0.51 11 -0.15 12 -0.15 13 -0.15 14 -0.29 15 -0.3 16 0.15 17 0.15 2 -0.85 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.51 5 0.05 6 0.46 7 0.46 8 -0.15 9 -0.15 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 2012.02.08 6 1 15 hydrophobe 1 2 donor 3 2 3 7 cation 3 3 4 6 cation 5 1 3 4 6 7 rings 6 5 8 9 11 12 13 rings 15 0 0 0 0 0 0 0 1 3