54691657 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 35 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 14 15 15 17 17 17 18 18 19 19 19 20 22 22 23 24 25 25 25 23 11 13 13 17 14 38 16 21 10 16 27 18 21 32 26 11 12 14 13 26 15 16 28 21 29 30 20 22 20 23 25 31 24 33 24 34 35 36 37 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 3 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 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 -5.4821 1.9611 1.5138 2.486 3.3695 -1.27 2.8261 -1.6223 2.2798 2.4874 2.3863 2.217 1.9147 2.6146 2.943 3.067 -0.1561 -2.517 -3.8568 -2.9749 -1.0728 -2.9415 -4.281 -3.8234 -4.3202 2.2516 2.8959 3.131 -0.1263 -0.5321 -2.6401 -1.3614 -2.6305 -4.1437 -4.0225 -5.4079 -3.8846 2.6724 2.3549 -0.6967 -3.4571 2.2142 3.409 -3.1325 1.2148 -1.5143 -2.277 0.2638 0.633 -1.1113 -1.7562 1.9585 2.8838 2.5354 -3.3761 -0.609 1.3996 0.5081 -2.6681 -0.8348 1.1737 0.0566 2.5827 -1.7552 0.9251 3.9161 -2.8953 -4.394 0.6792 -1.2699 -1.6745 -0.1348 3.5149 2.5627 2.5994 3.1581 -1.6411 1.913 0.7817 2.7212 -1.8069 -0.5949 -1.3475 1.0712 -2.9295 -0.3955 0.9299 -0.6147 0.5654 1.3782 0.4612 -0.9959 1.4996 0.4518 0.5397 1.1505 0.5251 -0.8577 -0.7698 -1.4685 1.3269 -1.8933 -2.3179 0.7365 2.481 1.6432 2.1712 2.0238 -1.4629 -2.4897 0.8355 1.4512 2.3323 2.8659 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342874900000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.1026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.816 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17681596650860851163 11221954 11 18340210807309853786 11640471 11 17461420692991613634 12156800 1 15174834568938868627 12633257 1 18114446921079671992 12990986 174 10374777852114732740 13134695 92 17755286886448466731 13965767 371 17385713712360138918 14848178 96 18408602539798004541 150020 26 13264056825299536137 151778 21 18262250936317612193 15210252 30 17906478540197672868 15848702 68 18262792956731668198 17980427 23 17770742841775061314 20465049 17 18052004453221315771 20567600 299 17834656224505539113 21315764 21 18190739739608904289 21860390 5 18198615545334655622 21864079 5 18410018702194733921 22749437 52 18337096960536462081 23559900 14 17703221807254367007 238 59 17417535833863170958 474 4 18335694989048788763 5048184 11 18261956365890806629 5252454 2 18267038304349658177 550186 7 17542528457885669060 6201320 215 17043454709675019976 6328613 192 18335131051706947200 633830 44 18269564849422068945 7808743 9 17972890438211311984 9981440 41 18194942253058894579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.16 9.17 4.71 2.32 13.89 0.25 -0.52 -7.68 -2.32 -3.67 0.14 -1.24 -0.32 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 5 65 229 57 13 18 188 27 209 1 139 182 192 39 168 37 238 75 218 59 190 48 201 108 82 206 114 143 90 60 159 91 61 163 146 251 239 41 35 154 207 109 40 32 150 43 249 20 105 53 234 222 71 9 30 95 16 2 145 81 217 8 98 246 226 88 63 252 124 177 195 184 178 138 212 100 56 160 78 93 4 55 115 171 76 204 161 151 167 129 196 205 6 42 122 62 221 116 14 28 29 187 183 80 235 153 49 194 10 240 83 197 64 36 132 54 152 208 74 228 46 215 200 85 135 31 119 173 97 11 96 99 121 147 186 202 253 174 236 47 242 128 137 203 17 102 233 66 157 12 220 185 7 24 149 123 156 3 247 214 136 232 245 107 79 169 181 133 223 155 213 162 175 219 120 176 158 112 26 23 166 198 180 84 199 134 94 130 118 165 142 33 172 193 73 224 144 148 125 243 19 101 248 15 179 21 50 117 164 72 127 25 170 227 211 241 58 70 126 22 131 250 45 86 106 77 191 189 68 110 34 92 244 44 67 89 237 230 111 52 104 103 69 225 113 210 38 51 140 87 231 141 216 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 0.06 11 -0.01 12 0.02 13 0.1 14 0.12 15 -0.14 16 0.62 17 0.29 18 0.12 19 -0.14 2 -0.08 20 -0.15 21 0.57 22 -0.15 23 0.11 24 -0.15 25 0.14 26 0.54 27 0.37 28 0.15 3 -0.29 31 0.15 32 0.37 33 0.15 34 0.15 38 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 -0.55 9 -0.56 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 10 1 1 hydrophobe 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 5 2 10 11 12 13 rings 6 18 19 20 22 23 24 rings 6 7 10 11 14 15 16 rings 26 0 0 0 0 0 0 0 1 27