15922487 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 8 8 8 8 8 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 1 1 1 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 6 7 11 10 26 2 1 7 6 8 13 27 1 1 8 1 9 7 28 2 1 17 3 18 15 42 2 1 13 7 35 15 39 17 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 3.424 -1.0956 2.2274 -9.5688 -8.2016 0.0414 1.4642 2.2561 1.3072 -1.0314 -0.0488 -2.381 2.0465 -3.4478 2.4821 -4.8238 3.0654 4.4759 -5.9382 5.4673 -7.2987 6.8555 7.8676 -8.3685 9.2235 -0.0242 1.4588 2.5439 1.4542 1.404 -1.138 -0.7407 -2.7232 -2.2782 2.1177 -3.1253 -3.5413 3.8463 2.4095 -4.7286 -5.1315 3.0907 4.8446 4.4268 -6.0177 -5.6552 5.5602 5.0897 6.7627 7.2357 -7.6047 -7.2321 1.3436 7.9812 7.4996 9.6319 9.1475 9.9328 -10.2676 2.5938 3.6735 -3.3783 -1.2327 -2.1024 1.5646 1.2387 2.5191 3.655 0.7454 3.0405 0.869 0.0362 0.0115 -1.0485 0.1038 -2.2555 -2.5982 -0.7169 -1.4406 -0.5425 -1.7522 -0.6254 -1.3772 -0.9806 1.4645 1.0809 2.5828 4.5241 3.9473 1.0614 -0.3121 1.9081 0.5505 0.06 -1.037 0.3183 3.4513 -1.0809 -0.2076 1.1572 -2.1263 -3.4786 -2.9046 -0.4319 -1.7771 -1.1862 -0.5461 -1.9618 -2.6684 0.5082 -0.8477 -3.1827 -0.4243 0.2956 -1.8818 -1.1569 -0.1627 -1.7737 -0.5843 0.0151 0.3345 0.3722 -1.2188 0.4028 -0.0794 0.2181 -0.1573 -0.2927 0.0748 0.4171 0.5926 -0.2665 -0.0647 0.4002 0.615 0.1164 -0.2551 0.2663 0.4188 -0.3024 -0.0915 -0.2481 -0.6829 1.494 -1.1685 1.2749 0.4888 -1.2071 -1.3382 -0.3059 0.4317 1.4616 1.6776 -0.271 -1.3156 -0.4051 -1.1493 1.4483 0.4182 1.7035 0.6585 -0.9374 -1.3118 -0.2427 1.3294 -0.2422 -1.3754 0.1666 0.3701 1.4688 0.6906 0.9799 -0.5581 -0.2146 -1.7606 -0.5218 -0.0536 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F2F53700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.7311 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338234869172195456 12107183 9 18197787605501953161 12838863 1 18114741535411296402 13533116 47 18340485660353952865 13617811 41 18261395590188454244 13631057 29 18338518526377083256 14790565 3 16897367509229789112 15927050 60 17980481480239451892 16991971 28 18341622503331440446 16992752 21 18341057328553337036 20165401 70 18268988851859968079 21049683 271 18334859420304785204 21267235 1 18412263930265539201 255183 451 18410857650931060173 3421961 26 18411134740682877393 4461854 278 17917996087703253063 54039377 194 18412826875992571903 57527295 17 17604422978138229993 9962374 69 18339916117494395823 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 26 4.12 0.76 28.67 3.01 0.04 -26.7 4.26 -2.52 0.07 0.2 -0.14 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.71 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 118 62 185 6 152 124 39 180 47 73 143 24 119 144 141 29 108 136 135 28 138 53 134 85 82 19 126 161 110 107 61 20 158 103 57 157 36 97 35 151 26 184 74 171 142 166 45 4 83 16 44 81 140 79 130 34 31 155 188 72 169 68 7 173 179 70 99 56 21 148 187 76 132 18 42 11 183 90 101 104 156 127 106 176 150 163 94 67 86 154 131 114 23 123 84 41 78 49 160 145 117 77 14 66 147 38 58 182 189 2 146 100 133 105 125 5 46 139 120 37 92 167 181 59 128 89 129 65 32 54 149 10 122 98 64 102 69 178 113 109 137 15 164 12 43 91 40 25 52 116 75 33 168 95 186 162 63 50 165 60 153 30 88 175 22 172 159 48 87 174 17 111 3 121 93 115 8 71 80 112 177 51 9 55 170 27 96 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings 25 4 4 0 1 1 0 0 1 3