25162722 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 16 16 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 30 30 30 31 4 5 7 17 28 29 15 16 27 13 14 18 23 24 20 27 47 29 30 31 12 29 31 15 32 33 16 34 35 36 37 38 39 19 21 20 22 20 40 22 41 42 25 43 44 26 45 46 48 49 50 51 52 53 28 54 55 56 57 58 59 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 3.1035 -3.9722 3.8391 4.1506 2.5555 -1.847 3.592 -1.3988 -1.8733 -2.1563 -2.5986 -1.6952 2.5517 4.2871 3.2091 4.8711 1.7663 -0.3449 0.4715 -0.5841 2.0054 0.9499 -1.3716 -2.5241 -2.03 -2.2404 -2.4172 -3.8554 -2.8627 -2.1386 -1.4425 1.7825 2.0926 5.0958 3.572 3.9518 2.4536 5.3363 5.6396 0.3092 3.0054 1.1543 -1.9059 -0.3501 -3.4274 -2.7668 -2.529 -1.4973 -3.0672 -2.0326 -1.3722 -2.0366 -3.1006 -4.4746 -4.2327 -1.79 -3.1498 -1.4585 -0.7739 0.2961 -2.1901 -1.9669 1.26 -0.5188 -0.3629 -0.7229 3.2035 0.7811 -3.7662 -1.8699 -2.5696 -1.6677 -0.0417 -2.6588 -1.1009 1.1503 2.5023 0.6372 1.3133 2.3393 3.0154 3.4399 3.6808 2.2869 5.0734 0.0077 -0.3849 -2.6034 -4.8593 -3.703 -1.1199 -2.2119 0.5942 0.5678 -3.2792 -3.3266 -0.6249 -1.6973 -0.3077 2.7574 3.9463 4.3672 3.5746 3.7103 3.0473 1.1295 1.3468 2.149 2.474 5.0754 5.7754 5.4493 0.011 0.0231 -4.4821 -5.2653 -5.6368 -4.4815 1.6992 1.2267 -2.1199 1.9628 2.7625 2.5382 0.4129 -0.9259 0.4819 -0.1765 -1.1744 -1.9493 -0.0891 -0.7184 -1.0394 -1.6426 0.9252 -0.2984 1.0023 0.3906 0.2362 -0.3757 -2.3543 -0.1493 -3.0872 0.3798 1.5152 1.2527 -0.1167 0.7655 -1.3345 -0.6419 0.7413 -0.3472 -1.2797 -0.5236 -1.4654 -2.5114 -1.1363 1.5106 0.1631 -0.8984 -2.5939 -2.7279 -0.7704 0.7081 -0.2129 -2.9083 -2.7642 -4.1656 1.0473 -0.4356 0.9428 2.0634 0.3106 1.7301 0.8476 0.4079 -1.6737 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF3E200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9052 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 58.342 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17391382626740817987 11014199 57 18123761008453675211 11069576 57 17121690420603403127 12160290 23 18114733829116555657 12403259 327 16558203712159997699 12422481 6 17845359111810061506 12553582 1 18336545035511037914 13583140 156 16630240415382078496 15484559 13 17103654684817908693 1813 80 18189053268875185131 20028762 73 18268137675067108309 20739085 24 17907013233482184408 20764821 26 17907295455588246695 22907989 373 17969222248346168661 238 59 17477193930100018879 26353 1 18041562575691019629 3298306 158 17620194235060346215 340366 18 18263649635947450139 35225 105 17897154741449543671 5080951 261 17971161821507493120 5283178 26 17843984558116855402 59444896 2 12478018268646373368 6287921 2 17842565320950498402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.3 7.73 6.6 2.47 6.65 1.02 -0.53 -4.81 0.38 -6.93 -2.45 0.28 0.28 2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1202.807 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 96 109 122 151 115 62 116 74 121 8 85 131 102 148 91 120 72 118 129 80 31 14 156 108 152 140 57 40 97 146 157 133 26 138 20 126 113 125 134 117 16 78 17 75 77 93 46 150 127 47 54 135 145 123 43 132 38 60 71 22 86 137 98 103 99 12 144 6 100 143 21 81 136 155 67 142 44 130 70 79 88 15 89 141 58 69 76 119 124 105 139 83 147 106 4 68 66 110 30 154 11 107 84 111 48 56 24 94 82 101 23 104 112 10 149 28 87 25 53 34 95 32 73 18 153 1 45 90 41 33 61 114 59 65 19 63 35 5 37 92 49 64 128 55 50 51 52 9 36 39 29 7 27 3 42 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 1.45 10 0.05 11 -0.34 12 -0.34 13 0.36 14 0.36 15 0.28 16 0.28 17 -0.01 18 0.1 19 -0.15 2 -0.29 20 0.12 21 -0.15 22 -0.15 23 0.37 24 0.37 27 0.57 28 0.29 29 0.24 3 -0.56 30 0.26 31 0.04 4 -0.65 40 0.15 41 0.15 42 0.15 47 0.37 5 -0.65 59 0.15 6 -0.57 7 -0.85 8 -0.84 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 10 11 29 cation 3 10 12 31 cation 5 10 11 12 29 31 rings 6 17 18 19 20 21 22 rings 6 3 7 13 14 15 16 rings 31 0 0 0 0 0 0 0 1 2