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Showing structure for FDB011078 ((4S)-Dihydrocurcumenone)
78178011 -OEChem-09042105093D 41 42 0 1 0 0 0 0 0999 V2000 1.2408 -1.8294 -1.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -2.0746 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 1.6093 -0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5596 1.7113 0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9301 1.6008 0.5291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2418 0.3367 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.5924 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7267 0.4030 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 2.8622 -1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 -0.2961 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -0.6991 -0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 0.3487 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 -0.7287 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -0.9042 0.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1893 -0.3753 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.5956 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.9612 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 2.6773 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 2.5073 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.5885 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -0.1393 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 -0.0167 2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 1.0667 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -0.5238 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 0.4475 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 3.7619 -0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 2.8101 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 2.9792 -1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8934 0.3662 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 1.2465 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -0.9090 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7707 0.5176 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -1.1960 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -0.2184 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -1.5233 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 -2.6480 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -1.2844 -1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -1.0197 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 -1.8582 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -0.0833 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -2.8441 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 78178011 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 35 72 14 118 104 163 62 39 124 32 7 73 94 15 60 95 34 45 127 79 121 83 59 98 23 51 129 6 87 147 101 50 66 190 37 63 17 167 68 145 107 136 48 114 142 165 78 29 111 64 28 5 143 47 177 119 36 33 71 8 75 69 46 135 191 67 12 153 115 3 175 27 21 80 176 109 11 110 44 150 9 16 61 166 1 74 18 178 55 43 168 102 140 70 2 112 53 186 133 86 146 20 40 125 144 113 193 65 56 76 160 100 19 174 169 139 38 49 192 181 183 85 173 157 91 138 123 82 106 148 97 172 52 30 184 198 58 158 26 122 89 93 152 92 108 188 22 170 13 25 161 189 57 187 31 42 105 84 99 126 77 179 185 4 120 197 117 171 10 195 90 132 196 81 162 41 116 137 24 134 159 96 128 149 180 88 103 154 194 155 131 130 54 141 164 182 156 151 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 -0.12 11 0.49 13 -0.28 14 0.28 15 0.14 16 0.14 18 0.1 19 0.1 2 -0.68 3 -0.19 4 -0.19 41 0.4 5 -0.19 6 0.16 7 0.23 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 2 donor 3 13 15 16 hydrophobe 7 3 4 5 6 7 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 04A8E6DB00000023 > <PUBCHEM_MMFF94_ENERGY> 42.3182 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 17385434414995137380 10922049 32 10663818598184485045 11132069 177 18273206483066812210 11221954 11 8212412271051269575 11578080 2 16733804468043614204 12011746 2 18131915952973340814 12491281 212 12679161830999480144 12633257 1 17699858314842672626 12892183 10 16845573088875818338 13083527 12 18410290349864797669 13544653 18 18342742909732076451 13549 16 12829490337518872474 13583140 156 17903883749123485922 14004458 79 17750796541200623645 14178342 30 18057904471502451355 14181834 199 18115320006120946133 14350558 41 18271251611791103185 15342816 4 18113617876374692762 15775835 57 9439404610104099115 16945 1 18129672902213889104 17357779 13 18340473492194632349 17834072 14 18342453734158513737 17844478 74 17916580926201291896 1813 80 18261117361103569477 18186145 218 11963397314563734668 19010151 120 18040718043576712864 200 152 16515685494830056714 20261772 1 17489863851737150270 20645477 70 18190742123626398339 20671657 53 17967533493143775321 20723712 36 13686299097079065362 20871999 31 17821728295645535613 21452121 199 18337114578603398225 21452121 71 18188506742881933060 22112679 90 17971786313588492485 231179 274 9151179731531794203 23402539 116 18187359883450095064 23419403 2 17897419852643593884 23532345 42 18411699889511620650 23557571 272 18264491685059131900 23559900 14 18124598579085124582 2748010 2 17772169943959836508 276578 36 11815898933462189324 3009799 131 13045935790628017346 3286 77 17775286028236791938 347723 3 13190330253934790856 427121 178 11815903379106723341 568465 68 17632287952416991562 57100710 210 17897150348083108490 633830 44 8718822068048960291 7364860 26 18192717967053730297 81228 2 18046363936927384705 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 7.55 2.31 1.43 5.04 1.01 0.13 -5.96 -1.49 0.39 0.84 -0.85 0.26 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 686.76 > <PUBCHEM_SHAPE_VOLUME> 198.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011078 ((4S)-Dihydrocurcumenone)
