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Showing structure for BMDB0096207 (Sinapic acid 4-O-sulfate)
102354829 -OEChem-12272223253D 32 32 0 0 0 0 0 0 0999 V2000 3.6827 0.3174 0.6744 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 0.1103 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 2.3091 -0.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -2.4298 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 1.1346 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 1.1756 1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1365 -0.9932 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 1.1863 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 -1.0063 0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -0.0569 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.3985 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 1.0531 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -1.3376 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 0.8823 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 -1.5083 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7693 -0.5766 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 0.3820 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 3.3887 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -3.7026 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 0.0703 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 1.7238 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -2.4814 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1423 -1.5752 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 1.3895 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 4.3114 -0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 3.4663 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 3.3353 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -4.4551 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 -3.9299 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -3.7914 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 1.3540 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 1.0329 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 31 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102354829 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 3 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 1.67 10 0.08 11 0.03 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.18 17 -0.14 18 0.28 19 0.28 2 -0.27 20 0.71 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.36 31 0.5 32 0.5 4 -0.36 5 -0.68 6 -0.65 7 -0.65 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 20 anion 4 1 5 6 7 anion 6 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 0619CF8D00000002 > <PUBCHEM_MMFF94_ENERGY> 70.7082 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.866 > <PUBCHEM_SHAPE_FINGERPRINT> 10493431 412 18341326811843745786 10906281 52 18188230748172884557 11796584 16 16008746909926926705 12633257 1 18040721394088787393 12644460 14 17896046596959107988 13140716 1 18193276510280495909 14178342 30 18341044224650405679 14252887 29 18334863766579281267 14790565 3 18337401546653857428 14863182 85 18335996293357255654 15042514 8 16607166790338248175 15209294 21 18060135440466385417 15475509 84 17626672596257791273 1601671 61 18409452487686612733 16945 1 18408885152508058055 18785283 64 18043262429706193845 19784866 170 18409731746428264164 19784866 9 18272088296900089035 20028762 73 18127693953373449671 20739085 24 18261397783771796453 21054139 6 18200020889368876911 21421861 104 17971470702269404715 21452121 103 18268988700506938347 21475661 188 16844426375694583864 21637258 2 15213564715930444552 22182313 1 18191015699614777413 22224240 67 18343013436721176458 2748010 2 18120650232302020326 29717793 49 11963396280352453099 3250762 1 17833542397777834228 3421961 26 18194406593633866495 34934 24 18413667998525454199 350125 39 18267868277210645862 394222 165 17315379143522676980 4072396 5 18335975398335624131 42630746 31 18342739594091605615 44154327 71 18408323315573534908 465052 167 17749111114360345723 474 4 18340209686697565673 5104073 3 18268441148849978979 56616090 13 15840122606782353952 58807428 26 18339626915486411106 633830 44 17846206813140454172 7364860 26 18129382601127234942 81228 2 17825964619126058909 > <PUBCHEM_SHAPE_MULTIPOLES> 368.49 9.54 3.06 0.93 10.79 0.69 0.2 -1.21 3.86 -1.7 -0.73 -0.52 -0.22 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 755.482 > <PUBCHEM_SHAPE_VOLUME> 213.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096207 (Sinapic acid 4-O-sulfate)
