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Showing structure for FDB021361 (Hydroxymyricanone)
10714326 -OEChem-03242306443D 51 53 0 1 0 0 0 0 0999 V2000 -5.0818 0.7624 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -1.9150 0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 0.2462 0.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 2.7511 0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 1.0203 -1.2734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.2837 -1.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 3.3507 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 3.0011 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 3.2364 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 2.7797 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 1.8597 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7508 0.3872 1.0107 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7802 -1.1094 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -0.5487 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 1.3594 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.7604 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -1.5399 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 0.7191 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 1.6796 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -1.1018 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -0.7113 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 0.3995 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0487 -2.7927 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 -3.0146 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -3.5378 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 -2.1683 2.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 -0.0688 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 4.3868 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 2.7410 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 3.8388 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 2.1259 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 3.9311 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 3.5860 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.4854 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 2.9752 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 0.5328 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4825 -1.2272 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -1.6830 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.8198 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.1523 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -3.5852 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2363 -4.5108 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6506 0.5826 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 3.5114 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -2.6443 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -1.4671 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 -3.1832 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 -2.0996 2.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5463 0.7219 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -1.0273 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -0.1474 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10714326 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 7 6 2 4 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.68 10 0.06 11 -0.14 12 0.34 13 0.14 15 0.45 16 -0.14 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.4 44 0.45 45 0.45 5 -0.57 6 -0.53 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 11 14 18 19 21 22 rings 6 16 17 20 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00A37CD600000003 > <PUBCHEM_MMFF94_ENERGY> 109.7099 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16899887091731893455 10967382 1 18410296895610838333 1100329 8 18337956808436067672 11014199 57 17906452478347339174 11513181 2 17986668169258175295 11578080 2 17559102388720172920 12156800 1 12881059305683877909 13122387 1 18410857642325151461 13140716 1 18337959016143943649 13583140 156 17676481744580578683 13965767 371 18270420303200470443 14081887 123 18127117791630757008 14117953 113 18411142403289746525 14223421 5 17978231560830196925 14790565 3 17684659014457612172 15256400 18 18412830174759375046 15403338 16 17314214567640581779 15420108 30 18271523100784643375 15442244 35 18194118740614104660 15685185 35 16665461184079351484 1601671 61 18410578370977900006 16728300 4 17751060441202781851 19026451 147 16976724227512449255 19591789 44 17979356361547074334 1979834 28 18196400081719566329 20028762 73 18202560705019470159 20261772 1 18409172133680600536 20715895 44 18192145989701519113 20775438 99 16257520473703199671 20905425 154 16975349846999822853 21033648 29 17917422168265415114 21795232 338 17688550946871522362 22113638 7 18338233877203594269 2748010 2 17691125929291710391 350125 39 18267869569631960911 484989 97 18191292992132650991 552612 73 17914886764115966720 57359948 33 13521822294509794982 6287921 2 17984440550621600809 6438718 38 17773879868834141485 7064713 232 18272377481459485025 7097593 13 18187358826804426499 7471813 234 17696175290323849623 7832392 63 18338517568230214770 9862522 239 18339347587623732239 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 7.8 4.83 1.21 1.97 0.22 0.23 1.41 2.64 -1.31 -1.26 -0.03 -0.49 -0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1113.141 > <PUBCHEM_SHAPE_VOLUME> 287.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021361 (Hydroxymyricanone)
