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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 -3.2947 -4.0035 -7.3111 -7.4167 3.1544 -0.5172 2.1606 -4.6821 -1.5196 -3.7444 -4.9767 -5.3241 -2.8149 -3.9032 -4.8728 -5.9266 -6.782 -0.46 0.7885 4.4255 4.8794 2.0896 6.4115 5.5087 0.7022 6.6386 5.5102 7.7889 0.1074 1.2181 6.6617 7.7928 0.0283 1.1391 0.5442 -4.1557 -4.9092 -2.7107 -4.5574 -5.8432 -4.1573 -5.5721 -6.0418 -6.925 -1.3703 0.808 -8.2683 4.468 4.4624 4.5227 6.7909 6.8665 4.6432 8.6678 -0.2985 1.6738 6.6861 8.6816 -0.4357 1.538 0.4818 0.7745 -2.3556 0.4736 -0.9413 -0.6735 -1.4152 -1.8572 -1.0967 -1.4227 -0.9993 1.2473 0.1077 -1.9401 -1.9306 2.5925 1.3658 -0.1946 -1.1995 -0.6347 -1.1024 -2.3604 -1.1273 -2.299 -0.1351 0.8814 -0.8195 1.2455 -0.1387 1.5194 1.6354 1.941 1.2541 2.9117 3.0277 3.6657 -1.3958 0.302 -2.9315 3.3923 2.8828 2.5567 2.1144 0.4173 1.6847 -1.2079 -1.0225 0.2884 -1.2545 -2.3575 -3.2796 -2.789 -2.7435 1.7795 -0.6683 0.9446 1.1627 3.0247 1.8126 3.4085 3.6149 4.7497 1.0593 -1.9591 -1.7612 0.0228 -0.0763 1.9201 1.632 -0.0816 -0.1706 1.0409 0.4137 -0.5681 0.2617 -0.8306 -0.3072 1.6135 -0.7072 0.7106 0.0324 0.3691 -0.3892 0.6515 -0.4566 -0.0015 -0.0054 -0.4688 0.1131 -0.8306 -1.0939 1.0485 -0.262 -0.7304 -1.1284 1.014 -0.0744 1.9736 -1.5669 0.7201 0.3729 -0.7257 -1.1371 2.3322 2.1497 1.2926 -1.1536 -0.9968 -1.8693 1.4557 -1.4065 0.0874 -1.3575 0.4344 0.4869 -1.1822 -1.9219 1.914 -0.1846 -1.0114 -1.9755 1.836 -0.1008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043448DC00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 96.8205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 74.926 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10940486 97 18128814320892442510 11578080 2 13540808317183751337 11621639 179 17970045787668251997 12166972 35 17989484134996528289 12516196 113 18409729560363867402 13726171 33 14635693208794312175 13811026 1 18334579070092216594 14068700 675 17703787011770258705 14394314 77 18335708178857386249 14849402 71 18337678610989084393 14856354 85 17775284980264752461 15064981 113 17417802899757542373 15183329 4 18413107255837004874 15276724 80 18335983056578752900 15439362 3 18048315840824109108 15849732 13 18272651268138559807 16994733 274 15285633262013554468 17492 89 18124592239792984559 17980427 23 17631750312758749145 18608769 82 17822580516479659915 18681886 176 18272643584874765739 21781055 127 16845309219988399395 21814621 53 14852148595439767490 23559900 14 18270954765242439441 23576562 1 18262794207173878495 24771293 8 18269546316918385736 24771750 20 17611201729221424620 249057 3 18343298206507840167 3459 83 18334017224024791044 4073 2 18187933923542688914 6009941 240 17385732408474097786 6328613 192 18410857659199143616 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 678.96 21.49 3.33 1.32 9.15 1.79 0.05 -1.93 -5.89 0.69 -0.23 -1.39 -0.09 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1466.379 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 374.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 225 172 147 21 47 74 110 134 103 37 298 11 221 214 272 155 188 130 61 34 193 244 310 116 159 36 68 304 135 45 249 16 112 197 301 213 182 29 9 152 281 278 186 109 76 318 241 106 126 142 263 24 184 237 170 62 105 282 52 26 136 195 262 97 75 2 224 46 166 120 245 201 178 209 222 287 154 254 256 227 131 231 101 70 90 238 207 5 18 268 239 296 98 148 77 88 94 32 4 25 290 107 137 113 3 99 291 55 210 235 56 276 102 171 320 49 35 15 8 297 288 69 144 13 51 91 308 284 294 199 189 275 252 151 251 119 86 78 80 173 306 67 125 313 156 40 6 63 117 179 243 138 196 285 305 139 33 303 19 273 31 185 108 167 280 248 223 314 215 82 43 22 270 316 95 27 85 295 17 198 66 111 123 200 129 177 53 54 7 157 114 266 232 279 271 250 255 300 42 12 28 307 65 149 233 219 194 121 205 311 218 89 168 216 203 174 140 180 293 81 187 127 143 158 236 315 128 190 183 163 124 59 118 20 240 319 50 10 92 41 133 48 206 165 14 261 264 132 64 160 181 150 146 72 257 83 220 217 259 292 60 79 230 317 162 265 39 58 309 191 104 242 115 283 153 122 299 71 141 84 161 289 246 286 204 23 100 302 267 164 208 169 211 30 274 176 192 145 253 96 93 226 260 38 175 312 202 44 228 258 229 212 73 277 247 87 269 234 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 0.42 22 0.66 23 0.14 24 -0.14 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 45 0.37 47 0.5 5 -0.43 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.57 8 -0.59 9 -0.65 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 4 8 10 13 14 rings 5 20 21 23 24 26 rings 6 24 26 27 28 31 32 rings 6 25 29 30 33 34 35 rings 7 1 8 10 11 12 13 14 rings 35 5 4 1 0 0 0 0 1 4