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Showing structure for CHEM042130: benzyl-6-hydroxy-2-cyclohexene-on-oyl
52940161 -OEChem-10012103523D 32 33 0 1 0 0 0 0 0999 V2000 -3.4902 -1.2255 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.7298 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -0.0751 2.1455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -2.6486 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -0.4763 -0.2295 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0387 1.7432 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3171 2.5219 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 0.3679 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 0.3671 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.7075 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.4308 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.5220 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.6122 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -0.1674 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -0.2114 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 0.6783 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.6341 1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 1.0790 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 1.6176 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 2.2816 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 2.8760 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 3.4082 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -0.1422 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 2.2402 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -1.8042 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -2.1507 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -2.1830 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.4708 -2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4371 -0.5494 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 1.0252 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 0.9468 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 1.7376 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 52940161 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 325 238 56 303 173 322 171 292 57 289 312 143 223 11 328 262 133 327 68 277 121 206 324 182 219 116 10 124 276 203 88 233 69 232 59 150 127 265 167 256 16 316 156 176 241 73 80 158 304 71 30 248 154 178 164 268 111 179 196 52 278 194 39 216 254 329 3 306 317 67 234 31 29 284 161 97 224 293 207 274 18 72 93 112 204 253 85 302 132 240 221 106 4 267 33 243 32 297 89 220 110 211 305 113 141 287 40 215 258 296 237 140 308 263 197 286 91 227 99 58 251 50 152 43 22 210 247 105 271 115 48 281 82 108 298 131 283 330 255 120 250 19 231 100 2 163 84 200 290 146 153 104 266 166 311 261 214 186 94 44 149 78 259 246 213 170 14 188 129 125 25 87 239 273 21 148 63 230 174 76 27 192 114 107 299 222 177 252 226 137 8 272 117 130 46 295 320 24 264 45 9 126 309 70 184 157 260 185 55 122 202 54 145 96 5 319 35 162 285 279 109 189 103 38 49 209 34 79 249 12 242 64 160 60 236 41 201 65 92 193 172 15 6 13 138 228 123 20 119 118 90 181 151 77 135 235 314 51 42 128 7 245 66 187 191 17 218 134 282 101 225 169 86 275 212 199 47 326 147 37 294 244 217 190 270 95 165 142 291 83 229 168 159 53 280 307 318 313 205 62 180 74 81 75 102 23 36 98 195 144 61 310 183 257 175 269 136 155 26 301 321 28 315 323 208 300 288 139 198 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.68 10 -0.29 11 0.66 12 0.42 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.43 23 0.15 24 0.15 25 0.4 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 0.54 6 0.06 7 0.14 8 0.45 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 6 13 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0327CD8100000001 > <PUBCHEM_MMFF94_ENERGY> 26.9953 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.456 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17603873342292807720 10498660 4 18343581819935171896 11127187 94 11239992330908729409 11552529 35 16806463563877293978 11615756 256 18271812345467942768 11715629 250 18059852874615493238 12173636 292 18271806766178441661 12363563 72 8430303632888588680 12707595 3 9367337150658284502 13224815 77 18186239524336043684 13533116 47 16443333244091444595 13583140 156 16950277425542838956 13693222 15 14273464690496007994 13764800 53 18335146340751140849 14142880 1 18411135814746428549 15183329 4 18261685839898278236 15342168 16 18339651027342977325 1741750 31 18413105035375848934 18186145 218 17988931046235263846 18981168 100 18340491049804660206 20510252 161 18412542124092938035 20645477 70 16271942506174050758 21475661 188 17105373174200178141 21623110 236 18051416467624379792 21864079 5 18334304179764867324 22646028 28 9007050249778416440 22749437 52 18337660928476435652 23503958 25 18336840727214769464 23557571 272 18129098003561353846 27216 239 18260833670098002265 3082319 5 14836117750113570192 3268164 11 18059283353040258567 3797600 57 16809026503816833532 4028521 119 17703792483358126792 4921388 177 14333117615623997293 5161694 15 17203058400190354676 5281201 14 17417822763870301588 81228 2 18195813100549066523 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 8.19 2.14 1.51 7.65 0.01 -0.28 -3.17 -0.5 -1.81 0.26 -0.13 -0.35 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 736.872 > <PUBCHEM_SHAPE_VOLUME> 191.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042130: benzyl-6-hydroxy-2-cyclohexene-on-oyl
