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Showing structure for CDB000276 (3-Decen-5-one)
557934 -OEChem-12282219483D 29 28 0 0 0 0 0 0 0999 V2000 -0.6050 1.6132 -0.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 -0.5323 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 0.3423 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 0.2434 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -0.4162 0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6551 -0.6277 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 0.4277 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 -0.2661 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1035 0.3796 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 -0.2662 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -0.8978 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 1.2186 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 0.7247 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.8954 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.4128 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 0.6200 -1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 1.1136 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6245 -0.7755 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -1.2824 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 -0.0532 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 -1.4901 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 -0.9968 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -1.3061 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 1.4183 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 -1.0325 1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1307 0.4882 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -1.3460 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3352 -1.6860 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.1517 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 3 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 557934 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 211 221 31 242 178 118 4 302 284 1 274 237 269 223 82 124 297 33 272 48 111 13 59 259 285 79 275 146 195 134 283 78 99 35 213 8 289 119 290 149 216 43 105 168 60 14 295 273 58 7 101 170 276 51 127 158 197 12 288 67 153 39 85 293 27 306 44 202 49 89 239 47 278 106 294 271 136 299 173 256 300 11 305 279 95 264 42 123 126 83 281 142 110 161 32 5 165 199 277 241 25 301 235 56 164 102 112 24 160 9 26 100 61 203 172 103 115 6 94 217 159 128 125 292 88 150 10 144 253 230 16 247 80 291 243 74 154 104 107 163 109 40 257 41 298 71 45 184 262 19 233 132 22 66 303 52 280 130 121 139 220 268 234 3 263 21 122 215 138 209 167 29 193 17 68 296 282 62 84 65 196 137 201 198 36 177 120 206 304 86 254 183 267 225 15 63 145 116 87 208 157 190 219 182 266 224 147 258 188 251 169 205 37 222 28 73 194 81 249 287 228 131 114 38 113 166 77 96 20 129 76 155 200 252 156 55 23 218 133 250 226 185 98 151 117 53 232 179 54 152 204 191 246 240 30 248 162 171 46 231 18 176 57 270 229 255 90 72 141 135 108 64 244 140 207 192 265 143 260 75 214 70 212 174 261 238 227 92 181 286 245 180 189 93 148 236 34 187 186 91 50 210 97 69 175 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 10 0.14 23 0.15 24 0.15 5 0.06 7 0.49 8 -0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 11 hydrophobe 1 6 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0008836E00000002 > <PUBCHEM_MMFF94_ENERGY> 2.6935 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 8790886302148590346 11062470 55 12973887013498545264 11401426 45 17821445776690916123 114248 4 15864072082985196091 117890 112 11963389648326972246 12714333 28 15502372335370103750 13690532 89 18408323289197166954 14123238 8 18272653450208578134 15242439 84 16515685558632125673 17834072 33 17846778554702013104 17834076 25 11241971482056387138 18342897 14 9079116656788555447 187816 3 17312823775119329529 200 152 18333731307967051744 20645477 56 9727630605278431802 20645477 70 17603860045317198466 20719005 15 18412546513565163442 20724930 69 11025794289000608413 20767249 13 18333168375304301874 20828058 44 17060338539388069727 21119208 17 16081089289818121734 22485316 2 18343582919467547823 23402539 116 18412260623420159901 42788 4 18410576188490786056 449060 50 12247679370509592008 57483677 66 17989205928099916086 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 12.18 1 0.72 4.64 0.18 -0.03 -3.68 -1.15 -0.24 -0.11 -0.37 -0.06 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 401.422 > <PUBCHEM_SHAPE_VOLUME> 140.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000276 (3-Decen-5-one)
