| 123631 |
| -OEChem-10052115113D |
|
|
| 55 58 0 0 0 0 0 0 0999 V2000 |
| -5.7668 0.3787 2.1969 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5134 -0.4026 -0.5639 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5666 3.9138 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4187 0.9841 0.7617 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1811 -0.9472 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8065 3.1706 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.1577 -1.2093 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.5715 -3.9953 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6872 -3.3559 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8687 3.4141 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5076 3.1433 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.8208 4.1940 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.2337 3.3454 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.6000 2.8996 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3035 3.9266 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.4679 1.9878 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9636 -0.2513 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1345 -1.7975 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6085 -0.5330 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8472 -1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0139 -2.7828 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3680 -2.4651 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.2104 -2.1519 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5153 -1.0034 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.2453 -4.2162 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9801 -1.2502 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3725 -0.4761 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0195 -1.3245 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7214 -0.2715 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3685 -1.1204 -1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.2195 -0.5937 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7519 4.3954 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.8213 2.6671 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.5439 2.3423 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6968 4.0955 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6940 5.1941 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7484 4.1848 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3994 4.1553 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9888 3.4868 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.4962 1.9152 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.5840 2.9357 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3331 4.7218 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1589 2.9760 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.7478 1.7953 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4689 1.9703 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.9409 0.2392 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0722 -3.2099 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8517 -0.7299 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1048 -5.1946 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.9838 -0.2245 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.0155 -0.9804 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9378 -2.3207 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7560 -1.3680 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 29 1 0 0 0 0 |
| 2 31 1 0 0 0 0 |
| 3 14 1 0 0 0 0 |
| 3 15 1 0 0 0 0 |
| 4 16 1 0 0 0 0 |
| 4 17 1 0 0 0 0 |
| 5 20 1 0 0 0 0 |
| 5 26 1 0 0 0 0 |
| 6 10 1 0 0 0 0 |
| 6 11 1 0 0 0 0 |
| 6 12 1 0 0 0 0 |
| 7 23 1 0 0 0 0 |
| 7 24 1 0 0 0 0 |
| 7 48 1 0 0 0 0 |
| 8 21 1 0 0 0 0 |
| 8 25 2 0 0 0 0 |
| 9 23 2 0 0 0 0 |
| 9 25 1 0 0 0 0 |
| 10 13 1 0 0 0 0 |
| 10 32 1 0 0 0 0 |
| 10 33 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 11 34 1 0 0 0 0 |
| 11 35 1 0 0 0 0 |
| 12 15 1 0 0 0 0 |
| 12 36 1 0 0 0 0 |
| 12 37 1 0 0 0 0 |
| 13 16 1 0 0 0 0 |
| 13 38 1 0 0 0 0 |
| 13 39 1 0 0 0 0 |
| 14 40 1 0 0 0 0 |
| 14 41 1 0 0 0 0 |
| 15 42 1 0 0 0 0 |
| 15 43 1 0 0 0 0 |
| 16 44 1 0 0 0 0 |
| 16 45 1 0 0 0 0 |
| 17 19 1 0 0 0 0 |
| 17 20 2 0 0 0 0 |
| 18 19 2 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 18 23 1 0 0 0 0 |
| 19 46 1 0 0 0 0 |
| 20 22 1 0 0 0 0 |
| 21 22 2 0 0 0 0 |
| 22 47 1 0 0 0 0 |
| 24 27 2 0 0 0 0 |
| 24 28 1 0 0 0 0 |
| 25 49 1 0 0 0 0 |
| 26 52 1 0 0 0 0 |
| 26 53 1 0 0 0 0 |
| 26 54 1 0 0 0 0 |
| 27 29 1 0 0 0 0 |
| 27 50 1 0 0 0 0 |
| 28 30 2 0 0 0 0 |
| 28 51 1 0 0 0 0 |
| 29 31 2 0 0 0 0 |
| 30 31 1 0 0 0 0 |
| 30 55 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 123631 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 105 |
| 171 |
| 318 |
| 150 |
| 307 |
| 104 |
| 277 |
| 2 |
| 273 |
| 180 |
| 346 |
| 192 |
| 231 |
| 232 |
| 69 |
| 84 |
| 321 |
| 311 |
| 149 |
| 256 |
| 215 |
| 214 |
| 234 |
| 41 |
| 148 |
| 260 |
| 227 |
| 92 |
| 281 |
| 217 |
| 78 |
| 109 |
| 142 |
| 337 |
| 323 |
| 54 |
| 289 |
| 255 |
| 66 |
| 288 |
| 95 |
| 128 |
| 157 |
| 100 |
| 292 |
| 333 |
| 206 |
| 126 |
| 349 |
| 336 |
| 135 |
| 59 |
| 130 |
| 240 |
| 245 |
| 140 |
| 208 |
| 151 |
| 127 |
| 244 |
| 76 |
| 155 |
| 295 |
| 230 |
| 351 |
| 110 |
| 117 |
| 38 |
| 146 |
| 264 |
| 187 |
| 326 |
| 185 |
| 114 |
| 101 |
| 269 |
| 46 |
| 194 |
| 3 |
| 331 |
| 99 |
| 62 |
| 359 |
| 352 |
| 267 |
| 222 |
| 147 |
| 210 |
| 302 |
| 238 |
| 348 |
| 116 |
| 254 |
| 23 |
| 272 |
| 261 |
| 58 |
| 113 |
| 103 |
| 6 |
| 290 |
| 360 |
| 51 |
| 257 |
| 203 |
| 253 |
| 115 |
| 134 |
| 167 |
| 233 |
| 26 |
| 280 |
| 251 |
| 4 |
| 344 |
| 39 |
| 350 |
| 285 |
| 36 |
| 106 |
| 132 |
| 24 |
| 270 |
| 27 |
| 160 |
| 310 |
| 183 |
| 97 |
| 236 |
| 263 |
| 98 |
| 325 |
| 80 |
| 35 |
| 356 |
| 102 |
| 44 |
| 275 |
| 345 |
| 91 |
| 322 |
| 341 |
| 191 |
| 327 |
| 329 |
| 286 |
| 241 |
| 235 |
| 205 |
| 283 |
| 31 |
| 93 |
| 63 |
| 220 |
| 271 |
| 81 |
| 71 |
| 166 |
| 55 |
| 154 |
| 258 |
| 334 |
| 64 |
| 120 |
| 119 |
| 219 |
| 169 |
| 94 |
| 14 |
| 161 |
| 312 |
| 111 |
| 57 |
| 25 |
| 121 |
| 259 |
| 60 |
| 268 |
| 278 |
| 338 |
| 175 |
| 229 |
| 195 |
| 320 |
| 182 |
| 319 |
| 300 |
| 250 |
| 162 |
| 279 |
| 21 |
| 75 |
| 123 |
| 347 |
| 156 |
| 248 |
| 164 |
| 262 |
| 328 |
| 309 |
| 199 |
| 237 |
| 131 |
| 284 |
| 33 |
| 218 |
| 343 |
| 7 |
| 306 |
| 213 |
| 12 |
| 304 |
| 70 |
| 83 |
| 168 |
| 179 |
| 242 |
| 145 |
| 354 |
| 9 |
| 301 |
| 68 |
| 118 |
| 107 |
| 303 |
| 335 |
| 141 |
| 61 |
| 209 |
| 358 |
| 165 |
| 18 |
| 19 |
| 207 |
| 314 |
| 22 |
| 122 |
| 85 |
| 324 |
| 298 |
| 88 |
| 212 |
| 124 |
| 296 |
| 5 |
| 56 |
| 153 |
| 282 |
| 74 |
| 200 |
| 294 |
| 170 |
| 20 |
| 226 |
| 45 |
| 204 |
| 287 |
| 177 |
| 315 |
| 136 |
| 15 |
| 357 |
| 228 |
| 163 |
| 308 |
| 339 |
| 89 |
| 305 |
| 139 |
| 10 |
| 266 |
| 189 |
| 53 |
| 249 |
| 342 |
| 133 |
| 317 |
| 193 |
| 188 |
| 172 |
| 211 |
| 77 |
| 291 |
| 52 |
| 29 |
| 197 |
| 48 |
| 252 |
| 186 |
| 11 |
| 299 |
| 276 |
| 137 |
| 152 |
| 176 |
| 243 |
| 178 |
| 82 |
| 13 |
| 297 |
| 143 |
| 17 |
| 225 |
| 125 |
| 138 |
| 201 |
| 216 |
| 73 |
| 40 |
| 108 |
| 34 |
| 129 |
| 202 |
| 30 |
| 190 |
| 79 |
| 67 |
| 221 |
| 181 |
| 158 |
| 198 |
| 340 |
| 353 |
| 144 |
| 72 |
| 159 |
| 112 |
| 246 |
| 90 |
| 173 |
| 223 |
| 239 |
| 293 |
| 47 |
| 65 |
| 355 |
| 274 |
| 196 |
| 32 |
| 330 |
| 28 |
| 265 |
| 86 |
| 332 |
| 313 |
| 87 |
| 43 |
| 316 |
| 184 |
| 96 |
| 49 |
| 8 |
| 42 |
| 247 |
| 174 |
| 224 |
| 16 |
| 37 |
| 50 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 36 |
| 1 -0.18 |
| 10 0.27 |
| 11 0.27 |
| 12 0.27 |
| 14 0.28 |
| 15 0.28 |
| 16 0.28 |
| 17 0.08 |
| 19 -0.15 |
| 2 -0.19 |
| 20 0.08 |
| 21 0.31 |
| 22 -0.15 |
| 23 0.41 |
| 24 0.1 |
| 25 0.47 |
| 26 0.28 |
| 27 -0.15 |
| 28 -0.15 |
| 29 0.18 |
| 3 -0.56 |
| 30 -0.15 |
| 31 0.19 |
| 4 -0.36 |
| 46 0.15 |
| 47 0.15 |
| 48 0.4 |
| 49 0.15 |
| 5 -0.36 |
| 50 0.15 |
| 51 0.15 |
| 55 0.15 |
| 6 -0.81 |
| 7 -0.6 |
| 8 -0.62 |
| 9 -0.62 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 9.2 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 11 |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 acceptor |
| 1 6 cation |
| 1 7 donor |
| 3 7 9 23 cation |
| 3 8 9 25 cation |
| 6 17 18 19 20 21 22 rings |
| 6 24 27 28 29 30 31 rings |
| 6 3 6 11 12 14 15 rings |
| 6 8 9 18 21 23 25 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 31 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0001E2EF00000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 107.6811 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 55.999 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10074138 170 16243749605734916810 |
| 10439779 11 17838322335664593000 |
| 10670039 82 18192451696772769358 |
| 10688039 33 18187650154672918988 |
| 11513181 2 17988656227893438245 |
| 13122387 1 16753810863652328332 |
| 13140716 1 18265051504393201938 |
| 13402501 40 18335695035808385589 |
| 1361 2 18267295620525802975 |
| 13690498 29 17694243074537241503 |
| 14114211 80 18051152550457819900 |
| 14117953 113 18413384324034786838 |
| 14289585 56 18341325591851910943 |
| 14725015 67 18262503815290997688 |
| 14784336 7 17700687639564382401 |
| 15003188 8 18051397758968228896 |
| 15439362 3 18194396921399151401 |
| 15483637 11 18121781617083273973 |
| 19930381 70 18411131459443738743 |
| 20739085 24 18336560390225050865 |
| 20764821 26 18338221700644217236 |
| 21344244 246 18123456440244663151 |
| 21641784 216 18116736040159514220 |
| 21860390 5 18272097135979824806 |
| 22113638 7 18266455597520145244 |
| 24771293 8 18131626799396952058 |
| 25265897 201 17554080957211701982 |
| 3380486 145 18050025297810658048 |
| 4573279 73 17694776725178577463 |
| 469060 322 18265346026952595761 |
| 474 4 18342457079848970803 |
| 550186 83 17678998608116905104 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 595.03 |
| 10.99 |
| 6.39 |
| 1.35 |
| 8.34 |
| 4.1 |
| -0.08 |
| -3.52 |
| -3.09 |
| -4 |
| 2.39 |
| 1.38 |
| 0.76 |
| 0.16 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1270.692 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 331.7 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
