70479445 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 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 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 8 29 8 4 5 7 16 6 8 17 11 18 19 9 10 20 21 22 12 23 13 24 15 25 14 26 14 27 28 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 3 4 5 7 16 3 1 4 3 6 8 17 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 -1.0817 -0.2706 -1.2063 -0.3483 -2.7172 1.1447 -1.0217 -0.5569 1.8953 1.7596 -3.3982 3.261 3.1252 3.8759 -4.4609 -0.8879 -0.7017 -3.2249 -2.8522 -1.2423 -0.0057 -1.6917 1.4289 1.2181 -3.0266 3.8458 3.6056 4.9396 -1.2013 -4.9192 -4.8892 2.4822 2.184 -0.6776 0.2662 -0.3259 -0.0438 -2.153 1.7224 0.1546 -0.526 -0.3824 -0.1292 -0.8098 -0.6115 -1.1502 -0.5753 0.1549 -0.9935 0.6851 -2.3112 -2.5109 -2.7958 0.5318 -0.6702 0.2671 0.0259 -1.1799 -0.8311 3.4156 -1.1323 -1.8061 -0.747 1.3473 0.731 -0.1666 0.7465 -0.1707 0.3338 0.2496 -1.3294 0.9846 -0.592 -1.3329 0.9813 -0.1775 -0.858 1.7764 -1.2005 1.4555 1.1499 -0.7273 0.5186 0.9155 -2.2356 1.9132 -1.3793 -2.2348 1.8823 -0.1797 -0.4702 -1.8408 -0.1083 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04336E5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.3704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680986 33 18051689146887356915 12202030 40 17416421874123478598 13571099 22 17676203571937950226 14115302 16 18040716999757247942 14181834 199 17985539207197781797 14943859 89 13045940205173993159 14993402 34 18409729594955974247 15848700 24 18272081721183735463 16752209 62 18262233322371705971 16945 1 18260272949042469674 17844478 74 16702021933396404248 18186145 218 12757142502344406030 18619055 16 17968099762795641166 187816 3 18333731325289579583 200 152 18040151803641243982 201361 129 12252997656766271727 20510252 161 18341333284407115824 20645477 56 8718542771275082006 20653085 51 14851895776147154639 20671657 53 18343016739978171393 23402539 116 18341328911956231198 23402655 69 16587740936614973102 23532345 42 17917704742526795403 23557571 272 18130790045157058512 23559900 14 18408885166226389962 25 1 13840258182735871466 2748010 2 18049166858159145443 31174 14 17060610110323072866 3250762 1 17613721839762776595 3286 77 16487258759538754382 528886 8 16298663983627731322 7495541 125 17823424967063401299 77492 1 17895484630774119920 81228 2 18269852946542206568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 296.95 6.57 1.9 1.27 1.6 1.03 0.07 -2.87 1.9 0.95 -0.29 -0.41 0.11 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 602.326 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 131 141 53 56 116 108 17 9 151 134 12 100 171 149 28 117 159 74 127 147 44 148 128 174 132 61 97 103 152 54 72 119 153 146 133 46 99 11 36 5 169 164 109 136 37 145 138 113 59 123 125 96 80 86 107 57 33 38 34 47 150 140 31 85 112 84 58 88 144 172 111 142 64 70 157 160 40 175 126 105 121 19 42 55 60 75 89 93 7 170 10 77 52 16 82 78 4 115 156 87 49 95 110 122 130 90 92 168 25 129 15 24 155 30 91 8 143 48 71 35 69 50 167 20 98 139 114 39 118 26 135 83 162 106 73 161 124 67 51 137 23 166 43 158 154 62 68 104 163 18 66 65 94 3 102 32 101 79 45 6 2 41 81 13 14 120 76 165 22 27 29 21 63 173 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 -0.3 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 30 0.15 31 0.15 4 0.2 5 0.14 6 -0.14 8 0.66 9 -0.15 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 15 hydrophobe 1 2 acceptor 1 7 hydrophobe 3 1 2 8 anion 4 3 4 5 11 hydrophobe 6 6 9 10 12 13 14 rings 15 2 0 2 0 0 0 0 1 1