27281606 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 8 8 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 3 4 4 4 5 5 5 6 6 6 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 8 14 10 14 7 5 15 22 7 11 16 7 9 12 9 10 17 13 18 19 20 13 21 23 24 25 26 27 28 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 4 7 11 16 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 2.6112 3.742 -2.3198 -3.5608 -2.6087 -0.3172 -1.7552 1.7577 0.3957 2.4035 -3.3666 0.3426 1.7229 3.8665 -2.9136 -1.9952 -0.0662 -4.0507 -3.9534 -2.6689 -0.2112 -4.323 2.2353 4.2901 4.5547 -2.1143 -3.6502 -2.5065 -1.7122 0.3564 1.5101 -0.3642 -0.7408 0.4965 0.4969 -0.6527 -0.7021 0.5284 -1.2294 1.7033 1.7255 -1.0654 -0.3502 -1.5736 -1.6485 -0.4654 -2.1263 -1.4792 2.6367 -1.0417 2.6536 -1.516 -1.2397 0.3955 -0.0832 -1.3321 0.1824 -0.3179 0.9596 -0.905 0.1417 0.2771 0.4948 0.1433 0.3584 -0.1424 1.3693 -0.0146 -0.2285 -0.1112 -2.2069 -0.2118 0.6129 1.7566 1.1426 2.1762 -0.0837 -0.9325 -0.4548 -1.0161 0.724 -2.2593 -2.9717 -2.4704 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01A048C600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.2814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 16009327490557898334 11769659 78 18131346380391157026 11806522 49 18340766043728410106 12032990 46 18336839623444837890 12932764 1 17632298994614418081 13296908 3 18187085074262751235 13581323 91 16487254378582214484 13583140 156 15122647113131709642 13705890 14 18040999570129622882 14123260 362 12685093644443927959 14144814 61 18410580573847613306 14289901 80 17346591967947600290 14576447 43 18271798085791301222 15375462 189 17988933313582292667 16945 1 18340769363601168376 18186145 218 17675928677051285346 19433438 38 17385439942454770435 200 152 18271800233406466901 20201158 50 18260830401464255818 20361792 2 18131624612731064293 20645477 70 18411415128790197623 21501925 9 18410849963087000936 22112679 90 17203051906078717393 221490 88 18116727402579601618 22926399 65 15574981845690638405 232386 152 16773507884414181109 23402539 116 18337952277973167886 23402655 69 18411416176741177237 23559900 14 18040149596719098682 2748010 2 17903649823313178528 57096353 35 18412271653080929004 77492 1 17775290507739890773 8809292 202 17896613953533034395 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.1 6.72 1.66 1.22 0.44 0.28 -0.6 -2.29 -0.91 0.59 0.28 -1.74 -0.12 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 608.697 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 161.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 32 24 36 16 22 7 18 19 29 6 11 28 30 31 8 17 20 15 33 13 5 21 23 4 2 14 27 12 35 3 10 34 9 25 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.36 10 0.08 12 -0.15 13 -0.15 14 0.56 15 0.27 17 0.15 2 -0.36 21 0.15 22 0.36 23 0.15 3 -0.57 4 -0.9 5 0.33 6 0.09 7 0.42 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 1 2 8 10 14 rings 6 6 8 9 10 12 13 rings 15 1 1 0 0 0 0 0 1 2