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Showing structure for BMDB0012178 (5Alpha-cholesta-8-en-3-one)
25203379 -OEChem-03232318073D 72 75 0 1 0 0 0 0 0999 V2000 7.0441 0.4690 0.7921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -0.8578 -0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1868 -1.6775 -0.7564 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0916 -1.9813 -0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5138 -0.9464 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -0.0071 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1468 -2.9260 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 1.0123 -0.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6582 0.2460 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -3.0623 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 0.9016 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 0.4362 -1.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3417 -1.5700 0.6905 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6519 -1.6552 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 0.0415 -1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -1.0967 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 0.8858 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 0.9786 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 2.5056 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -0.4831 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 1.4578 1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -2.7970 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 0.8910 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 -0.1047 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3016 0.9276 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6073 2.2607 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1579 2.9492 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 3.2023 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.0101 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 -2.4135 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -0.6514 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 0.6148 1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -2.8440 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 -3.8166 -0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -4.0665 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -2.9226 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 1.2862 1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 1.7661 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 0.7290 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 -1.1811 1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.7205 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -1.5925 -2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -0.4889 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 0.3953 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 0.9522 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 -1.4648 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -1.4882 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -0.1714 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 1.3871 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 2.0284 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 0.4228 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 3.0737 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 3.0048 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.6120 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 0.4288 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3898 -0.7973 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 1.2058 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0082 2.5487 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -3.1705 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -3.6195 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 -2.5762 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2242 0.2524 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 -0.9830 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2062 1.1275 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 0.4700 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 2.0659 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 3.1033 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 3.9297 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 2.3680 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4089 3.4632 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9801 4.1299 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8178 2.7321 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25203379 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 144 160 17 262 65 220 74 42 140 287 135 85 155 210 301 176 100 204 113 124 18 145 279 111 63 76 92 225 207 149 54 242 107 93 198 73 232 308 244 122 281 125 164 206 186 56 102 78 263 119 15 167 5 80 184 86 199 208 38 241 177 189 304 277 182 90 216 291 166 7 224 79 169 91 20 296 168 260 109 172 163 268 44 192 203 270 32 106 69 137 188 280 227 162 236 70 157 179 252 130 217 271 41 158 233 132 309 29 234 126 116 68 104 12 211 87 34 289 256 243 196 61 275 231 255 146 153 230 222 8 133 170 64 306 114 24 258 219 239 60 178 84 295 139 197 25 58 292 194 40 118 3 57 129 284 288 128 37 96 300 237 250 10 33 282 59 161 95 298 249 181 53 200 191 31 108 13 303 226 269 11 213 152 142 103 201 175 134 72 39 143 228 238 272 283 257 83 151 123 9 141 62 28 22 121 171 26 274 261 173 245 94 305 75 6 205 218 105 293 81 215 190 4 253 202 131 294 120 30 97 115 67 88 35 302 23 117 290 264 165 21 89 27 138 46 101 266 99 50 285 273 47 148 136 156 180 265 183 49 187 259 247 82 212 159 299 112 307 66 1 267 240 229 209 71 147 254 52 221 150 154 127 195 248 276 45 214 278 223 174 51 193 16 48 36 55 110 297 286 2 185 251 77 98 235 19 43 246 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 11 0.14 14 0.14 18 0.06 21 0.06 23 0.45 3 0.14 5 -0.28 8 0.14 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 22 hydrophobe 3 26 27 28 hydrophobe 5 13 20 24 25 26 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 6 9 11 rings 6 5 8 9 12 14 16 rings 6 8 12 17 18 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 018092B30000000E > <PUBCHEM_MMFF94_ENERGY> 71.1612 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18041570234181944097 10622 236 11966539818578206561 10674148 151 18186800289000204072 1100329 8 17552377474988605938 11089746 13 16200156521034884058 11135609 149 16054940605966803948 12107183 9 18188478091292583434 12236239 1 17313662771733155478 12403259 415 18272658990410532475 12422481 6 17386003910811060023 12633257 1 18189048871203187862 12778500 126 17968089790646211490 12969540 114 17132115753792528399 13140716 1 18056208973312693066 14223995 32 18337104566945246185 14466204 15 18409165524116205361 14790565 3 18189626097242857517 14950920 106 15069205441122330837 15238133 3 18261114110409373484 18608769 82 18410299142881203643 20511986 3 16988550343179587534 20715895 44 18411699859336255072 21033648 144 18201444653952638855 21033648 29 18411139155645169023 21150785 3 16128653072473122845 21196832 93 11383532538596185797 21279426 13 18270691873940748727 21315763 129 18338799047485854099 21421861 104 17749376032792220010 21859007 373 18337106761583331412 23522609 53 17168724010651030820 23559900 14 18341346551835848150 23569914 152 16695288347825538861 2838139 119 18342731949154930469 350125 39 18116435838651021926 4144715 1 18116441516919235458 5104073 3 18114467773420545627 5283173 99 18412268345855669699 5385378 56 18338241466500522795 59755656 215 18272374148707027844 6086070 43 17060042783391924994 7226269 152 18202285839607037760 9981440 41 18334860515895901659 9995097 60 18343304781448265676 999808 66 11602815783328090201 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 15.97 3.46 1.32 4.3 0.21 -0.02 -12.97 1.12 5.08 0.14 -0.65 -0.2 2.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 1187.46 > <PUBCHEM_SHAPE_VOLUME> 322.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0012178 (5Alpha-cholesta-8-en-3-one)
