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Showing structure for CHEM008034: Amidithion
13525 -OEChem-10091909203D 31 30 0 0 0 0 0 0 0999 V2000 -0.8125 -0.0299 0.6933 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -1.8578 1.2714 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -0.4937 0.2112 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -1.4039 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 0.9229 0.1711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8765 -0.8253 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 2.4186 0.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1004 0.5771 -0.9521 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5327 0.7257 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -0.0259 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 1.0607 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 1.4420 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -2.1510 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 1.6466 1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 -2.0061 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 0.3218 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 1.7887 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.0897 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6272 0.3748 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -0.2158 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 0.5603 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 1.9681 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 -3.1984 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -1.7939 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -2.0850 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1192 2.6822 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0084 1.6350 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7431 1.2164 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -2.2157 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -1.8669 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.8491 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13525 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 330 202 50 359 246 219 319 326 203 51 339 280 127 63 239 236 350 34 209 284 306 67 297 259 107 226 181 83 267 289 253 276 128 354 56 300 142 288 25 184 129 213 214 13 313 66 143 163 20 229 151 152 262 112 357 304 48 40 250 182 344 45 222 223 268 106 68 329 14 39 78 69 346 114 327 16 109 65 303 340 105 212 119 270 124 208 99 312 8 299 75 308 258 198 218 247 305 126 166 211 81 235 108 122 269 205 335 243 295 19 74 134 159 296 271 170 264 132 38 255 252 237 89 272 251 73 80 136 70 298 87 186 245 77 92 9 125 334 97 131 93 36 178 307 113 150 28 322 274 164 133 101 254 278 244 102 3 345 167 173 233 194 6 76 321 41 328 53 22 341 294 343 277 43 323 60 332 62 361 120 256 148 185 342 86 228 123 11 263 273 188 176 192 325 61 140 57 360 217 4 138 281 234 84 318 293 191 348 31 197 110 199 200 18 72 215 195 44 261 225 193 91 353 241 12 118 337 204 54 37 104 221 275 355 292 168 59 302 90 130 15 149 94 240 311 249 139 315 180 100 232 146 172 155 24 230 96 227 265 349 358 153 49 174 316 175 82 356 248 137 291 266 26 58 320 338 103 224 257 141 116 242 231 283 162 352 144 287 30 260 85 121 238 10 206 147 177 210 154 190 32 33 29 187 160 285 336 351 46 71 98 157 156 171 201 115 23 117 179 216 286 47 309 169 35 333 220 347 95 317 279 17 21 55 290 52 301 145 207 331 183 282 158 111 165 324 42 135 310 64 189 88 161 27 5 79 314 196 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.48 10 0.28 11 0.29 12 0.57 13 0.28 14 0.28 15 0.28 2 -0.68 20 0.37 3 1.47 4 -0.56 5 -0.55 6 -0.55 7 -0.57 8 -0.73 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 1 7 acceptor 1 8 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000034D500000001 > <PUBCHEM_MMFF94_ENERGY> 13.9735 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411979152601467795 12500047 106 17561084687514342373 12932764 1 17844261837200681253 13083527 12 14546168970510674557 13533116 47 18261960760053703627 14123260 362 11170178848703732615 15375462 189 18339924913222817116 18186145 218 16732980929528320728 20281475 54 18186525414438933748 20645477 70 17603304873622779210 212916 134 17417531285614000281 22485316 2 18408042914064692264 22959321 60 13326858854723500866 23503958 8 18188500176161586025 235170 7 15140684657220138282 23526113 38 17095529543001521496 23598291 2 18198909299638579556 573450 72 18202560670474887267 58051976 100 18341056297818870445 > <PUBCHEM_SHAPE_MULTIPOLES> 291.78 9.49 2.46 1.54 3.9 0.39 0.42 3.36 -2.7 0.21 -0.52 -1.09 0.72 -1.84 > <PUBCHEM_SHAPE_SELFOVERLAP> 501.334 > <PUBCHEM_SHAPE_VOLUME> 196.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008034: Amidithion
