67010931 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 8 8 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 9 9 10 10 11 11 13 13 14 14 16 16 16 17 17 17 7 16 8 15 17 12 28 12 7 8 18 19 12 20 9 10 11 13 21 14 22 15 23 15 24 25 26 27 29 30 31 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 1 6 12 20 3 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 3.438 0.7365 -5.0356 3.2865 4.8084 1.4838 2.8168 0.4207 -1.0199 -1.4643 -1.9251 3.748 -2.8137 -3.2744 -3.7188 4.4189 -5.9059 1.139 1.5806 2.6713 -0.7825 -1.595 -3.1547 -3.9226 4.883 5.2042 3.9497 3.8982 -6.9136 -5.9471 -5.6447 1.0207 1.888 -0.7113 -2.0473 -1.2376 -0.3372 0.0714 0.7176 0.3398 -0.718 1.0441 -1.1176 -1.071 0.6911 -0.3665 1.7826 0.0511 -1.2817 -0.4614 0.4996 -1.2755 1.868 -1.8942 1.2793 2.4654 1.1555 2.3836 -2.81 -0.359 1.0999 -0.0565 -0.6476 0.0562 -0.1509 1.2077 -0.2668 -0.4072 0.2107 -0.1532 -0.1517 -0.9452 0.6422 0.3329 -0.9449 0.6426 -0.1511 0.0424 0.684 0.0278 -1.492 1.2112 -1.581 1.2697 -1.5669 1.2831 -0.675 0.4728 0.828 1.2874 0.5604 0.3711 1.7423 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE817300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.6636 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.592 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 17763748684858791296 12236239 1 18343304781796405709 12251169 10 17989484108609564902 13167823 11 18411981351450513507 13533116 47 18408604747015367603 13690532 89 18411982460005542165 13760787 5 18413100680315700631 13862211 1 17917426558460436927 15242433 33 18341050804080860758 15375462 189 18411976966468096594 17834072 33 18411982481026775997 1813 80 18115319877477363598 18186145 218 17385722482910216592 19422 9 18341895177793138320 200 152 18260264122852962787 20279233 1 16153425056256195464 20281475 54 18341042012293400871 20645477 70 18335420145327730598 20871999 31 12324540773968005177 21267235 1 18340776961593604198 22485316 2 18334573564107432845 2255824 54 18333452050011091446 22646028 28 18411416198247532038 23048698 100 18411139138681629736 23402539 116 17346593067955223397 23557571 272 15625960728415046865 23559900 14 16988854894773038548 2838139 119 11383016773960691355 300161 21 18272645779096463117 351380 3 18410854334905285226 4072396 5 17917710163440044479 42 15 18342177760955852911 465052 167 18411426132981816855 474 4 18117842324924952108 4990 188 15213017154923783659 5104073 3 18343304773185288537 5374978 207 17989203750440382904 573450 72 18131630067465935811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 320.51 11.44 1.64 0.9 3.48 0.09 -0.05 -1.46 -1.67 -1.82 -0.17 0.09 -0.21 -1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 659.287 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 184.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 71 18 20 2 74 47 33 37 31 10 35 63 5 22 69 56 52 53 3 30 7 25 43 61 57 49 38 51 19 44 42 48 40 26 16 13 73 65 70 17 23 6 45 60 9 66 28 34 64 11 14 4 24 32 67 15 50 72 55 12 39 68 58 27 46 62 54 21 8 59 36 29 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 -0.15 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 0.08 16 0.28 17 0.28 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.36 4 -0.65 5 -0.57 6 0.06 7 0.34 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 9 10 11 13 14 15 rings 17 1 0 1 0 0 0 0 1 2