161355 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 33 34 35 36 37 38 39 8 8 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 12 13 13 15 9 30 10 31 11 32 14 34 22 39 19 10 11 23 12 24 13 25 14 26 27 28 29 16 19 33 17 18 20 35 21 36 22 37 22 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 3 10 11 23 1 1 10 4 9 12 24 1 1 11 5 13 9 25 2 1 12 1 10 14 26 1 1 13 1 2 11 27 1 1 15 2 16 19 33 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 33 34 35 36 37 38 39 1.1065 -0.0263 4.3584 4.6185 2.4236 1.064 -5.149 -1.9001 3.5687 3.3766 2.2264 2.3343 1.2365 2.0397 -1.0055 -2.1156 -2.3402 -2.886 -1.5069 -3.3643 -3.9101 -4.1493 4.137 3.0735 1.8125 2.6761 1.5628 1.6358 2.9327 5.1969 4.8919 2.7922 -0.5755 0.282 -1.7441 -2.7077 -3.5418 -4.5173 -5.1722 -0.562 1.428 0.6426 -1.5471 2.6273 -2.8034 -1.8828 3.3509 0.5113 -0.9799 1.2138 -1.198 0.8533 -2.6795 1.13 0.3237 -0.9736 0.897 2.3709 -1.7187 0.152 -1.1558 0.991 -1.4862 0.9649 -0.7794 1.2793 -3.1419 -3.2301 0.1752 -1.109 2.8687 0.549 -2.3 -1.4212 1.9118 -2.7358 0.5954 -2.7636 -0.3333 0.1146 1.8671 -0.002 0.8681 -1.9239 1.4953 -1.9572 0.684 0.4069 0.8875 -0.6925 -0.2203 -0.9053 -0.8682 -0.2353 -0.6652 0.7628 -1.4755 -0.0806 1.3474 0.9256 -0.1223 1.3315 1.8719 -1.6489 -1.1795 0.0015 -1.2145 1.7107 -0.826 0.0012 -1.6969 -1.6425 -1.4537 1.1069 -0.4196 2.132 1.0833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002764B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.112 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17845373426170927154 11796584 16 17609206863242117738 12363563 72 17676492791167651929 12553582 1 18262808483296977911 12596602 18 16415203420527722299 12633257 1 18201163169721336187 12714826 92 18189907408884177789 12892183 10 17988656189813608835 13583140 156 17534304974272267960 14223421 5 18340769243289161143 14341114 328 16916795127460598819 14957384 54 14476954545637829651 15885798 251 18113624508273591977 1813 80 17895483621657505813 19049666 15 18051126995333628972 20600515 1 17095800048584564341 20739085 24 18264218074204489461 21065199 12 18202008707206039187 21756936 100 16414061092639848512 22182313 1 18271514300749562324 23557571 272 18188208680678267549 2748010 2 18198051487537731980 2838139 119 14115518853788313874 3187 122 18113896044374226805 5104073 3 18341889654549573194 6049 1 18267870484306897628 6287921 2 18272099343371416470 6438718 38 13409016403639343062 7097593 13 17988094309059273713 81228 2 17968375646332023013 9709674 26 18266165137392801885 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.68 8.77 3.13 1.58 0.91 0.57 0.18 -3.8 -4.68 0.15 1.62 0.31 0.31 2.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 851.507 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 47 52 65 26 19 22 61 46 13 2 36 56 34 55 64 32 42 40 41 8 21 23 49 63 43 17 62 44 4 37 59 38 33 60 31 28 48 25 3 18 53 14 35 29 50 45 12 9 20 10 6 51 39 57 5 58 7 27 11 30 24 15 54 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.62 16 -0.14 17 -0.15 18 -0.15 19 0.36 2 -0.56 20 -0.15 21 -0.15 22 0.08 3 -0.68 30 0.4 31 0.4 32 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.68 5 -0.68 6 -0.68 7 -0.53 8 -0.56 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 1 9 10 11 12 13 rings 6 16 17 18 20 21 22 rings 22 6 6 0 0 0 0 0 1 2