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Showing structure for CHEM031440: beta-Santalyl acetate
20402280 -OEChem-09042108533D 45 46 0 1 0 0 0 0 0999 V2000 -4.0623 0.0951 -0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -2.1046 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.0595 -1.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8868 -0.5940 -0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3261 -0.4124 0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9655 -0.8781 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.3564 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -0.7898 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 1.1165 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.3958 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -1.9235 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -1.2460 2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 0.9044 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 1.8660 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 1.5825 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 0.1960 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 2.6913 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 -1.1187 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 -1.0774 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 -0.1508 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 -0.8310 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -1.9592 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 -0.5636 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 1.7331 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 2.1057 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 1.6440 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 1.4649 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 1.2463 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -0.0823 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -2.2571 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 -1.8398 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -2.7331 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -1.5128 2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -1.3598 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 0.0804 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 1.4323 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 2.9089 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.0127 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -0.5754 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 2.5289 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 3.6743 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1218 2.7301 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -0.8597 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4166 -2.0515 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6119 -0.3217 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 20402280 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 189 261 74 177 222 267 26 259 187 65 214 96 234 232 206 47 228 114 169 145 91 250 116 55 164 162 196 109 190 195 213 84 35 71 178 197 235 99 227 200 77 257 243 52 161 211 14 170 100 172 272 137 251 119 223 3 63 216 255 218 230 56 265 277 192 129 69 174 136 236 229 39 202 231 273 208 188 186 12 101 181 221 148 49 237 194 204 132 61 130 16 180 40 262 111 240 239 193 173 219 258 269 224 112 48 131 256 242 241 59 78 30 175 127 279 183 25 244 151 207 62 41 254 280 144 225 150 82 90 108 106 140 92 191 268 13 7 72 125 9 66 133 210 43 67 167 270 220 179 264 124 36 160 205 10 142 138 6 215 38 152 93 168 107 83 154 238 110 76 217 134 60 5 45 209 182 149 199 271 120 139 103 28 58 2 165 275 248 29 87 80 260 201 33 79 94 146 24 266 233 23 57 113 122 31 247 81 117 11 46 27 97 115 171 155 163 32 102 21 176 64 245 159 126 44 51 184 8 68 105 118 75 22 54 157 95 246 153 42 249 85 34 50 212 141 278 226 19 143 156 18 253 89 98 86 70 135 73 104 123 263 15 276 185 121 20 88 4 252 17 198 147 37 128 166 158 274 203 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 12 -0.3 13 0.14 14 -0.29 15 -0.28 16 0.42 17 0.14 18 0.66 19 0.06 2 -0.57 33 0.15 34 0.15 37 0.15 4 0.14 5 0.14 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 17 hydrophobe 1 2 acceptor 7 3 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0137506800000001 > <PUBCHEM_MMFF94_ENERGY> 48.1581 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18273494598237114099 10447042 23 18334846238770260639 10616163 171 18341056220462116175 11458722 120 9583249335214658748 11545043 162 17488747770262429684 11552529 35 17632298952223784345 11806522 49 18409732897595914373 12553582 1 18411145749095240899 12788726 201 18411415086663067977 128620 24 18202003222253454292 13224815 77 18411136905050891244 13464513 79 18060136578437494436 13583140 156 16772941506871401725 13911882 115 17918004875121281662 14178342 30 18125433120725575553 14289901 80 18271251503836815112 14576447 43 18186521007775997346 14787075 74 18201720712268857152 15183329 4 18336254684039479293 15788980 27 13767930134639157969 15806764 133 16200437944177140496 15880784 105 16559027229653679255 17349148 13 18041001734597980825 18222031 100 17988637536775994717 18681886 176 18413107264991350748 200 152 17603867784325649125 20261772 1 17775281698862473375 20281475 54 18339079276869386025 20511986 3 18041543798399832605 20645477 70 15719394988611821496 21054139 6 18260266369527423882 212847 35 9295292750332654527 23402539 116 18187364302850279141 23557571 272 17988368057353174561 23559900 14 17984706614886498910 2871803 45 18409448089893166231 3004659 81 18260263062492042967 329604 57 18336549421126061325 339767 52 18409160043701057615 351380 3 18340768230357764031 439807 62 17604429738844346579 5104073 3 18201720600731284496 5161694 15 13695873597331704057 5283173 99 17749936775090500109 602551 16 18202563977389026950 6442390 28 17846495959008175838 6913067 236 17240754129651368236 7495541 125 17131832067002495490 9709674 26 18337966588203103779 > <PUBCHEM_SHAPE_MULTIPOLES> 379.27 11.57 2.24 1.32 11.8 0.61 -0.33 -3.66 1.51 2.08 -0.3 -1.09 -0.3 -1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 779.715 > <PUBCHEM_SHAPE_VOLUME> 224 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031440: beta-Santalyl acetate
