55462691 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 16 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 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 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 16 17 17 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 27 28 28 12 14 10 13 8 39 16 27 7 9 11 12 15 8 29 30 10 31 12 32 33 34 35 36 37 38 16 18 15 21 22 19 19 20 23 20 40 41 42 24 43 25 44 26 45 46 25 47 48 28 49 50 51 52 53 54 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 2 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 8 3 7 10 31 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 -2.244 -1.0402 -3.4316 0.7755 -3.8088 -1.3566 -3.814 -3.3343 -3.8013 -1.8932 -4.9656 -2.4362 0.2997 -0.5636 -0.274 1.2074 3.0246 0.7544 2.5698 2.1168 0.427 1.0549 4.481 1.734 2.046 4.9121 1.7683 5.7918 -3.1643 -4.8103 -3.9836 -4.5754 -4.0431 -1.8219 -1.6328 -4.9578 -4.9432 -5.9152 -4.3644 0.1118 3.3216 2.4589 0.1911 1.3105 4.7335 5.0631 2.5162 3.0686 4.4865 2.4467 2.3077 1.2461 6.0637 6.2509 2.6905 -1.6993 -2.8165 -0.2671 -0.265 1.519 -0.8522 -2.3055 1.1974 -2.4626 -0.7244 1.7334 -1.7384 2.8511 2.1538 -1.0202 -1.8329 -2.5039 -1.0676 -2.551 3.5442 2.1518 -1.8826 3.5262 2.8396 -0.8093 0.436 0.1555 -0.3006 -0.7884 -2.9333 1.5635 1.6231 -2.1234 -3.5258 -1.8104 -0.3004 -0.4388 -2.7592 -3.088 -0.5314 -3.1497 4.081 1.6161 -2.8592 -1.8264 4.0545 2.8342 -0.837 -0.255 1.1615 1.0043 0.8949 0.2262 0.7929 0.6591 1.6245 2.2076 -1.0314 -1.3267 0.3016 0.2919 -0.9523 -0.1883 -1.8032 -0.6116 0.3791 0.4414 -0.7354 1.1576 -0.2116 -0.6946 0.8623 -0.9901 1.1555 -1.2122 -0.5281 0.662 -0.5062 -1.4938 2.9521 -1.202 0.9927 0.7617 -0.3271 -0.2649 -1.9362 -1.2286 -0.1075 -1.9363 -2.8139 -1.3359 1.8931 -1.3438 1.4317 -1.8304 2.0691 -2.122 -0.9616 0.4014 1.2007 -0.8734 -2.494 3.4641 2.3363 3.7287 -1.9472 -0.2222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034E4B2300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17329712021284411961 10498660 4 18048025273247781893 10675989 125 16891158587735304357 1100329 8 18339646612454298065 11513181 2 17913473912177796294 12553582 1 18265885857466554581 12788726 201 18051687750938654489 14363568 33 18122922072433101890 14787075 74 18335139743987037588 14790565 3 17619076031524830316 17357779 13 18342727490921101655 17492 54 18113902615684830020 17909252 39 18265911317911125722 20600515 1 17971721472667120009 20775438 99 17622125347289904495 20905425 154 17972027308967222187 23352939 185 18270418181914088434 23557571 272 18268437841208403678 23559900 14 18338226159216039341 3493558 16 16953683841493946870 463206 1 18337684013799525324 469060 322 16300393447099530347 6287921 2 17843655945863209833 6823239 73 18410563007304811073 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 552.51 8.59 4.75 1.86 2.75 2.58 0.92 -4.53 -4.46 -0.48 0.59 0.35 0.09 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.074 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.3 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 114 7 103 155 146 16 180 204 42 205 207 138 119 210 206 20 143 208 4 104 61 165 10 185 184 125 8 200 130 5 158 173 229 96 218 46 224 69 164 162 203 81 126 64 107 30 128 190 53 137 86 118 181 195 3 175 134 37 156 25 221 216 212 54 121 233 73 1 202 79 113 234 163 78 192 211 35 11 154 169 87 160 18 141 215 62 68 75 6 219 28 27 183 152 225 123 45 92 147 140 191 171 66 222 209 167 67 43 90 9 226 196 44 12 85 22 168 201 127 34 170 187 116 231 31 51 145 32 139 101 230 188 89 179 83 115 131 21 182 178 48 149 122 14 217 59 72 197 193 124 177 186 148 24 198 29 189 26 228 91 166 100 102 19 194 199 13 82 232 133 98 36 136 220 176 94 40 41 84 95 129 227 58 111 23 50 15 223 57 157 77 174 76 39 88 110 153 93 161 52 142 106 38 120 17 144 172 150 159 74 112 97 99 135 151 33 71 49 214 132 70 117 55 65 213 108 63 109 105 60 47 56 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.28 11 0.27 12 0.2 13 0.08 14 0.04 15 0.23 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 -0.15 25 -0.15 26 -0.29 27 0.28 28 -0.3 3 -0.68 39 0.4 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 53 0.15 54 0.15 6 -0.57 7 0.27 8 0.28 9 0.45 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 acceptor 5 1 6 12 14 15 rings 6 13 16 17 18 19 20 rings 6 14 15 21 22 24 25 rings 28 1 0 1 0 0 0 0 1 1