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Showing structure for CHEM041644: Salvianolic acid D
11530200 -OEChem-03252319293D 37 40 0 1 0 0 0 0 0999 V2000 1.5497 -0.7545 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 2.3709 0.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -3.3731 0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7602 0.1526 0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 1.9398 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 -0.9993 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5901 1.0490 -0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4143 0.2343 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0110 -0.7270 -0.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -1.4142 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -0.6815 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 0.7480 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 1.2371 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 -1.3538 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.7709 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 1.6870 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 1.4597 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -2.7161 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.8877 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 0.2831 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 -3.4186 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 2.4941 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 0.1435 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 1.1735 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 2.3487 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -0.3111 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.1941 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 -1.4700 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 2.7321 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -3.3337 -1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 -4.4743 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 3.4278 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 3.1612 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 -2.8077 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 0.5649 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -1.4754 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8766 0.1740 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 3 34 1 0 0 0 0 4 19 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 36 1 0 0 0 0 7 24 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 14 18 2 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 22 25 2 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11530200 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 4 6 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.17 10 -0.14 11 0.03 12 -0.01 13 0.49 14 0.08 15 -0.15 16 -0.18 17 0.03 18 0.08 19 0.66 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 35 0.5 36 0.45 37 0.45 4 -0.65 5 -0.57 6 -0.53 7 -0.53 8 0.12 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 anion 3 4 5 19 anion 6 10 11 14 15 18 21 rings 6 17 20 22 23 24 25 rings 6 8 9 10 11 12 13 rings 7 1 11 12 14 16 17 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 225 > <PUBCHEM_CONFORMER_ID> 00AFEFD800000003 > <PUBCHEM_MMFF94_ENERGY> 83.6435 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17617376182395720163 10616163 171 18197501929503667334 10967382 1 18340202990421733498 1100329 8 18341327898212074041 12173636 292 18122618615766440615 12236239 1 18408604764253395256 12592029 89 18410016515887679155 12788726 201 17905037410961146122 12838862 33 18339060658234130672 13140716 1 18267293403726534194 13583140 156 17676777547151379729 13836976 161 18407760335065050429 138480 1 17834677093414182719 14790565 3 18411989069839697041 15196674 1 18410291445022870603 1601671 61 18335979779191826941 16752209 62 18198051680505623011 16945 1 18341882026381914003 18681886 176 18410849980035320344 19591789 44 18196653110848345611 20739085 24 18051985714110016515 20775438 99 15972959184853981847 2334 1 17907006631827585954 23366157 5 18047198440572759571 23402539 116 18272649094980137884 23558518 356 17684086160160847512 23559900 14 18124023538793392907 2748010 2 15382733770825016634 3060560 45 18408604730109584004 3178227 256 18268444580433850857 335352 9 18410573990121749550 3380486 145 16678106816937574610 34934 24 18335979878709356352 350125 39 18338516473414513415 352729 6 18341620351188607099 3759504 43 18187649153808571011 4340502 62 17458069257481267747 474 4 18335139773756519531 6138700 20 18266465313364332070 7832392 63 18265330788878120908 8272917 22 18338799988384456733 90525 40 18412547634324787342 9709674 26 17982739863905530212 > <PUBCHEM_SHAPE_MULTIPOLES> 473.4 9.08 3.6 0.88 1.04 2.62 -0.03 -5.75 -1.26 -0.14 -0.35 0 -0.02 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1073.923 > <PUBCHEM_SHAPE_VOLUME> 243.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041644: Salvianolic acid D
