51741195 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 60 61 62 63 64 65 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 29 30 30 31 31 32 33 33 33 10 17 29 13 25 33 7 9 13 10 14 38 8 10 34 11 12 17 35 36 15 20 19 37 21 16 39 40 18 41 22 42 43 24 19 23 44 45 46 47 25 26 27 48 49 51 52 53 28 50 30 31 54 55 56 57 29 58 59 32 60 32 61 62 63 64 65 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 10 8 34 2 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 60 61 62 63 64 65 -0.9894 2.0325 -1.0713 -3.4737 -0.0426 -1.6665 -0.0797 1.3053 1.0746 -0.957 2.0518 1.8351 -1.0276 -2.5324 3.3279 -1.7985 2.2779 3.8577 3.1112 1.5064 -2.1027 -1.1971 5.2229 3.6312 -3.284 -1.9289 -0.5244 4.2576 3.2423 -4.2917 -2.9367 -4.1182 -4.7121 -0.5597 1.2951 0.7557 1.3019 -1.5627 -2.9776 -3.3416 3.9134 -1.0005 -2.5023 3.5148 0.9864 0.8144 2.3069 -1.983 -0.4567 4.1084 5.3191 5.4407 5.9734 -1.0195 -1.2412 -0.1018 0.2881 5.3164 3.2158 -5.2352 -2.8025 -4.9023 -4.829 -5.5612 -4.6882 1.132 -2.7589 -3.2171 -0.8547 -1.1428 1.9258 0.0942 0.6471 -1.3081 1.08 0.2509 1.5676 -2.1378 2.9736 0.775 4.2984 -1.9106 1.6954 2.0918 -0.7344 -1.8827 4.8188 2.2542 -1.7877 -1.2511 -2.283 6.1684 -2.6135 -3.1822 -1.0198 -2.0518 -1.4201 -0.2171 -0.0558 -0.3915 -2.0292 1.9054 1.8196 2.6706 3.0781 0.4674 4.18 5.0388 2.8053 -1.5666 -0.2312 -1.1749 4.916 4.1098 -1.1783 3.2516 2.3556 1.5977 -2.7877 6.9167 6.5226 6.0985 -2.7728 -3.8702 -0.5358 -2.3659 -1.2411 0.7247 -0.8933 0.0368 2.0683 0.0523 1.2439 1.3613 0.8189 -0.0083 0.0781 -0.1649 1.7513 0.8403 -1.2747 0.7394 0.6545 0.4569 -1.4801 0.6358 1.0852 -0.5758 0.534 -2.2556 -0.3174 -0.6718 -0.7937 1.2988 0.0711 -1.6422 -0.475 0.335 -0.3987 -0.8652 -2.5786 -2.1901 1.667 -0.8924 2.3019 2.5154 1.6211 -1.0131 1.4108 -0.2735 -2.3433 1.3795 1.0346 1.2475 -1.7841 -2.9394 -2.8608 -1.4297 -1.0594 2.0527 -0.3514 -1.8624 -0.3423 -1.9559 -0.122 -1.4205 0.2553 0.1917 -1.2309 -0.638 -3.6095 -2.92 1.1202 1.5207 2.732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315820B00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.6981 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 645.69 8.13 6.08 1.97 1.25 10.19 -0.59 -2.44 -1.27 -0.68 -0.47 -1.11 -1.01 -1.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1374.092 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 5 66 117 76 79 99 33 53 61 70 58 85 21 97 129 47 134 16 86 118 89 108 6 67 60 3 38 93 45 138 96 101 17 130 140 116 42 54 74 44 1 31 133 15 28 29 77 120 124 55 22 40 12 131 111 104 88 57 19 112 65 100 4 137 52 110 102 25 98 71 90 37 132 91 51 73 135 56 39 8 143 63 7 103 115 142 94 13 82 43 84 83 109 48 68 114 11 141 80 107 18 126 2 72 75 95 32 92 26 144 41 127 81 105 30 46 64 136 123 62 78 20 10 35 50 87 122 113 125 139 14 23 34 128 49 121 59 106 119 36 24 27 69 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 0.54 14 0.3 15 -0.15 17 -0.04 18 -0.14 19 -0.15 2 -0.28 20 0.14 21 0.09 23 0.14 24 -0.15 25 0.08 26 -0.15 28 -0.15 29 -0.01 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 37 0.15 38 0.37 4 -0.36 41 0.15 44 0.15 5 -0.66 50 0.15 54 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 0.5 8 -0.14 9 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 5 2 17 24 28 29 rings 6 21 25 26 30 31 32 rings 6 8 11 12 15 18 19 rings 33 1 1 0 0 0 0 0 1 2