67366484 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 17 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 13 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 18 11 12 10 11 25 12 14 33 16 20 21 8 9 11 22 10 15 12 23 24 17 14 16 26 27 28 29 18 30 31 32 19 34 19 35 36 37 38 39 40 41 1 2 2 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 2 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 11 22 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 -0.6488 4.1386 -0.1047 3.8441 -1.2671 -4.2356 2.1396 1.824 1.1058 2.8638 3.4979 -0.1312 -3.3313 -2.5832 0.729 -3.5287 2.8585 0.6983 1.754 -5.6781 -3.9448 2.3106 0.8312 1.5214 4.6914 -2.7846 -4.3004 -2.4881 -3.1377 -0.0805 -4.0296 -2.5286 -1.1871 3.6734 1.7211 -5.9261 -6.0899 -6.2022 -2.8738 -4.4597 -4.2502 -3.3171 2.1658 2.2925 -0.1632 2.3232 -0.8786 1.1073 -0.3613 1.9548 -1.0558 1.1551 2.206 1.275 2.5668 -1.0403 0.3412 -2.4284 -2.4321 -3.1197 -0.6382 -1.9528 1.4369 1.4929 2.9427 -0.4434 0.7353 1.5547 3.176 3.1494 -0.5111 0.868 0.0794 2.2414 -2.9554 -4.2022 0.1093 -0.3059 -1.5549 -2.1847 -2.8751 -1.6944 -1.2609 0.6771 -1.6407 0.7475 0.3715 0.3299 -0.2952 -0.2853 0.4259 0.3292 0.4315 -0.416 -0.4967 -0.1732 -0.7872 0.7009 0.4757 -0.6514 -0.0252 0.2615 1.2812 -1.3269 1.3829 0.6617 1.227 -1.2815 -0.9252 -1.0786 0.57 -1.2778 1.5236 1.0709 1.3807 0.9584 0.0754 -0.4984 1.2216 -0.0327 1.2879 0.9896 2.3016 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0403EE5400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 43.5035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18339082588342048493 1100329 8 18052536874579306648 117890 22 18194126213714924149 12553582 1 18191612837972182313 12596602 18 16988566857376112209 12633257 1 17834679301200972299 13140716 1 17979350090398949816 13402501 40 18408324406532372339 14223421 5 18265894657458522101 14251705 54 18409736127648327451 14787075 74 17845366824553317009 14790565 3 17831586748807803996 14863182 85 18336280014543352468 14866123 147 18268415993152724578 15352361 1 18335422366057599995 19591789 44 18340488876994378622 20261772 1 18270962448316608319 20681677 274 18119524345390920354 21197605 99 18122632923015322619 21673915 165 18411982481306513337 21857420 4 13630888354426401345 22113638 7 18195528331901294767 221490 88 18267305322656321550 23559900 14 18123462778693121625 350125 39 18410855465341046448 3797600 57 17418377982312995056 463206 1 18268428126345671279 474229 33 18338234976609668400 6438718 38 17487612155055363158 9709674 26 18051972524423848797 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 407.36 8.61 4.2 1.06 8.95 1.27 -0.15 0.58 3.04 -0.71 -0.72 0.24 0.2 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 835.602 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 114 49 97 107 168 157 167 272 214 67 46 247 70 237 302 295 203 87 223 30 190 149 235 250 146 202 200 193 11 109 83 263 180 33 153 115 10 88 17 277 165 232 308 6 294 64 144 150 274 133 129 231 215 187 251 43 183 90 21 259 297 68 204 18 118 285 198 105 227 37 191 134 226 45 103 98 301 5 278 72 287 291 23 219 222 273 179 248 224 151 47 13 196 236 225 19 154 208 26 137 155 229 184 275 95 163 293 36 209 182 239 111 22 4 12 185 189 57 280 110 85 289 94 169 3 65 292 119 276 140 132 211 112 166 42 303 162 164 304 174 145 89 194 124 148 284 76 241 207 220 126 271 69 141 39 152 79 255 147 306 20 186 96 102 252 138 171 62 197 50 156 25 172 201 38 113 253 123 246 206 44 221 28 205 104 82 245 286 52 71 55 101 158 54 290 216 212 173 299 53 117 136 261 234 267 254 29 58 77 61 288 298 24 125 9 99 127 244 262 122 210 27 160 84 100 176 78 300 7 108 40 268 63 217 228 81 269 86 131 56 60 130 260 218 199 243 92 41 80 240 75 181 305 258 93 296 161 283 73 175 159 192 139 170 121 257 195 66 264 230 2 116 279 177 48 106 59 34 178 265 249 8 256 74 233 282 31 143 242 266 281 238 14 188 120 270 128 35 91 135 15 16 142 307 213 51 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.18 10 0.12 11 0.57 12 0.57 14 0.3 15 -0.15 16 0.27 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 0.27 21 0.27 25 0.37 3 -0.57 30 0.15 33 0.37 34 0.15 35 0.15 4 -0.55 5 -0.73 6 -0.81 7 0.2 8 -0.14 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 5 4 7 8 10 11 rings 6 8 10 15 17 18 19 rings 21 1 0 1 0 0 0 0 1 6