70481005 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 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 13 14 14 16 16 8 15 31 15 5 8 9 6 17 18 7 19 20 10 21 22 12 13 23 24 25 26 12 13 14 27 28 15 16 29 30 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 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 -1.0076 3.572 4.9533 -1.3014 -2.7028 -3.6508 -5.1227 -0.5707 -0.7306 -6.0415 1.3949 0.8595 0.5497 2.7837 3.8866 3.1284 -2.887 -2.8989 -3.4736 -3.4289 -5.3064 -5.3626 -1.3673 -5.9029 -7.0879 -5.8469 1.4336 0.9733 4.1641 2.3837 4.2968 2.1798 0.8682 0.359 0.1952 0.4683 -0.3205 -0.0159 1.1215 -0.9726 -0.77 -0.3779 0.7654 -1.2741 -0.6721 0.2185 -1.7728 0.2294 1.5406 -1.3961 -0.0888 1.0598 -0.2903 -1.6354 -1.8516 -0.5401 -0.4902 1.4789 -2.1961 -2.0156 -2.4736 1.4578 -0.7251 1.2418 -0.4835 0.4732 0.7682 -0.129 0.1589 -0.2757 0.9413 -0.7897 -0.068 -0.5338 0.7006 -0.3473 0.0963 -1.0281 1.8233 0.6519 -0.0063 -1.1787 0.0565 1.1925 1.5166 -0.6928 -0.5662 -1.83 -1.1179 1.0854 -1.2452 -1.3946 1.5406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433746D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.1365 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 10519989283864937759 10366900 7 18341059570647175760 11089746 13 11458419176669319139 11401426 45 18113617902313080451 11806522 49 18413388752631248361 12236239 1 18201443554498793275 13862211 1 18259699004189243443 14252887 29 18341621403692958315 14576447 43 18409160035464726191 14911166 2 18040438802151573603 14943859 89 13406798835078723561 15848700 24 18334579035753551213 16945 1 17749969781422980690 17834072 33 17703788137199057727 187816 3 17821449062620427041 19026448 5 17274550823339075251 200 152 18060420200987517347 20510252 161 18335707079139543160 20645477 70 18129948871069238230 21029758 11 18408044022140049801 21256008 61 18411417328356485969 212847 35 10737290138411437982 22079108 93 16988551442606721762 221490 88 17972047100525143155 23402539 116 18334290993824689783 23402655 69 18041269977645518485 23557571 272 18411985719453547645 23559900 14 18187093845203407762 2748010 2 17898312724677658602 2871803 45 18261393304252229487 3286 77 17988364758907578754 4072396 5 17530950385037355267 69090 78 18343021090279304526 7495541 125 16200425901405015515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 306.68 10.55 1.47 1 9.31 0.13 -0.07 -1.7 1.89 -0.45 0.27 -0.12 -0.08 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.057 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 178.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 99 58 77 104 34 68 93 24 12 92 79 106 7 84 62 61 97 60 45 52 94 16 80 74 64 105 40 11 56 83 98 101 41 102 100 65 96 55 26 82 59 72 3 37 71 88 53 89 78 8 43 17 57 73 47 32 4 63 87 42 103 85 75 49 81 23 39 90 86 35 66 36 27 29 21 5 76 9 51 30 67 69 13 70 6 22 91 50 33 44 48 46 14 15 31 2 54 95 28 38 10 25 19 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 12 -0.14 13 -0.15 14 0.01 15 0.71 16 -0.3 2 -0.65 23 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 -0.47 5 0.3 8 0.62 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 6 4 8 9 11 12 13 rings 16 0 0 0 0 0 0 0 1 1