15051738 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 66 8 8 8 8 8 8 8 8 7 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 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 3 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 22 22 22 23 23 24 24 25 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 10 14 14 43 20 26 18 21 28 26 27 28 12 13 18 15 19 26 52 53 13 14 36 15 37 16 38 39 17 20 40 19 21 22 23 41 42 24 44 45 46 25 47 25 48 27 49 29 30 50 51 31 54 55 32 56 57 33 58 59 34 60 61 35 62 63 64 65 66 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 1 1 1 1 1 1 12 9 13 14 36 3 1 13 9 12 15 37 3 1 14 1 2 12 16 3 1 16 14 17 20 40 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 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 66 0.3684 -1.8956 0.3994 -1.8669 0.9881 -0.382 5.8616 0.4834 -0.9067 1.5727 1.1685 -0.6993 0.3815 -0.6062 1.5448 -0.1915 1.2737 -1.7784 2.1199 -0.4192 1.7849 -2.6661 3.4629 3.1253 3.9624 0.3318 5.3595 0.349 -0.5028 -1.718 -2.6458 -3.2582 -4.2423 -4.8757 -5.8832 -1.2596 0.6228 2.4793 1.4331 -0.8207 -0.1534 -1.4702 -2.4328 -2.5725 -2.3944 -3.7022 4.1194 3.5026 5.9736 0.1372 -0.8195 1.2407 1.7407 -1.3833 -2.2724 -3.4582 -2.1238 -3.7701 -2.4668 -3.7222 -5.0286 -4.0955 -5.3792 -6.3218 -5.4049 -6.6949 2.1054 1.5091 -0.1806 3.8024 -2.5247 -1.6331 -1.5731 -1.8438 3.4898 2.137 -0.0162 2.0706 2.9901 1.4263 3.2175 -0.0753 -0.2105 4.0683 0.9137 -0.7961 -1.4261 5.0935 0.7999 -1.5272 -0.4169 -0.6932 -0.5266 -2.6281 -3.8793 -3.7584 -2.6095 -2.7911 -1.6834 -1.9537 -0.8767 1.4963 3.0724 3.2774 4.1784 -0.5623 -1.8569 -0.7436 0.7597 6.0409 5.2575 4.7471 1.6642 -2.4793 0.385 -4.6983 -4.1281 -0.2675 0.7561 -3.5879 -4.704 -2.5527 -1.6477 -3.7605 -2.8155 -0.7184 -1.616 -1.9973 -2.9273 -1.0884 0.107 -0.8302 -1.4439 -1.234 -2.8604 2.9233 0.4434 -4.4667 1.3966 2.6219 0.8189 -0.7099 -4.9852 0.7548 1.2052 -0.6186 0.2817 -0.5499 -0.1604 1.7272 -0.259 -1.8894 0.3129 1.0756 0.1225 0.6829 0.5876 -4.1328 0.9772 1.6922 1.7188 2.6394 2.229 0.8368 0.4543 -0.9113 -1.2811 1.4804 2.2553 0.851 -0.2352 0.2052 -1.8113 -2.1947 -0.9268 1.6135 0.0288 1.1199 0.0468 1.0491 0.882 2.0665 0.7011 -5.9653 -4.6606 3.6697 2.6344 2.9646 2.2791 0.7961 0.0796 0.4409 1.2158 -1.6802 -0.9035 -2.2612 -1.328 -0.5482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABDA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.2752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17836637526920200546 11578080 2 11386956405310601294 12156800 1 17761541011929644246 12539773 59 13947426151324789023 12788726 201 18339651126211335416 14040221 97 17388808967512758492 14068700 675 18409718573811085899 17974551 9 17902224847548521519 17980427 26 16397477381874609068 21304303 282 17612927751574813863 3493558 16 17533219914439537532 376196 1 15679468796339607954 469060 322 16733263448335571646 46939830 39 17385726923853582676 57527306 92 17987500641642254059 59444896 2 16883626156227908734 9896288 288 18057876944898854170 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 658.39 7.52 5.95 3.88 1.88 6.33 6.15 -5.66 -1.3 3.47 -6.27 0.75 -1.17 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1392.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 199 208 154 124 47 62 28 196 100 92 113 211 121 15 85 38 21 202 174 86 153 6 205 192 178 43 64 197 180 135 56 222 152 97 118 115 193 88 185 176 10 84 122 161 183 53 22 159 210 175 17 93 78 158 133 171 204 96 132 87 11 57 51 31 32 58 157 114 223 188 45 228 150 26 54 213 130 44 101 39 155 156 220 141 139 226 79 69 42 9 61 5 170 98 194 218 102 136 215 148 52 67 162 123 66 117 2 95 200 227 107 186 90 195 163 138 233 16 225 217 74 125 4 119 112 143 191 230 82 34 179 65 50 24 198 216 55 110 99 46 73 70 76 147 19 105 165 108 221 177 169 75 232 49 212 126 33 63 229 37 116 209 89 137 106 25 128 81 72 201 41 30 181 23 129 59 184 131 203 60 168 219 142 127 13 164 29 231 103 146 36 207 140 94 166 109 83 134 80 18 151 120 190 167 149 48 182 35 172 173 160 77 144 40 189 68 14 71 27 8 187 224 206 214 111 91 145 3 104 7 20 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.26 10 -0.49 11 -0.8 12 -0.05 13 -0.05 14 0.65 15 0.46 16 0.14 17 -0.14 18 0.57 19 0.1 2 -0.68 20 0.28 21 0.08 22 0.06 23 -0.15 24 -0.15 25 0.09 26 0.78 27 0.42 28 0.66 29 0.06 3 -0.43 36 0.1 37 0.1 4 -0.57 43 0.4 47 0.15 48 0.15 49 0.06 5 -0.23 52 0.37 53 0.37 6 -0.57 7 -0.57 8 -0.57 9 -0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 11 donor 1 2 acceptor 1 2 donor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 29 30 31 hydrophobe 3 32 33 34 hydrophobe 6 1 10 14 16 17 19 rings 6 17 19 21 23 24 25 rings 7 1 9 10 12 13 14 15 rings 35 4 0 4 0 0 0 0 1 2