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Showing structure for FDB000657 (Galangin)
5281616 -OEChem-09042102083D 30 32 0 0 0 0 0 0 0999 V2000 0.1560 0.9422 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -2.5227 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -1.8843 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -2.8446 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1922 2.8460 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -0.5255 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -0.1664 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.4418 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 0.1881 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1671 -0.6683 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 1.8780 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3989 1.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 0.4689 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 0.3476 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.3643 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 0.6830 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4439 0.7000 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 0.8594 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5639 2.8690 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 0.3593 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 0.2139 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.2438 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 0.8071 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 0.8373 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 1.1207 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -2.2152 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -2.5972 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 2.5663 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 9 2 0 0 0 0 5 14 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281616 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.16 10 0.09 11 0.03 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 4 -0.57 5 -0.53 6 0.09 7 0.08 8 0.05 9 0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 6 1 6 7 8 9 10 rings 6 11 16 17 18 19 20 rings 6 6 7 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> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 24 > <PUBCHEM_CONFORMER_ID> 0050975000000001 > <PUBCHEM_MMFF94_ENERGY> 61.6058 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.625 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18270098215930841832 10411042 1 17689999354885961971 10493431 412 18340495457016554161 10498660 4 18412826854512811080 10646746 165 18413668019931608312 11132069 177 18408323272028061741 12107183 9 17973431123502352690 12173636 292 18339357466333336989 12236239 1 17749386005827340024 12390115 104 18200046057549930145 12403259 415 18131351938400858096 12403814 3 17458339741246459493 12788726 201 17463425158882918066 13140716 1 17976824508195817611 13862211 1 18266455602280076555 15042514 8 18193561296783279475 15196674 1 18410575050314117414 15375358 24 18060136561605927772 15536298 74 18341051800750955486 16087824 20 18412259538143725271 16752209 62 18337952397757615458 16945 1 18338799017368608327 1741750 31 18341051834915170769 1813 80 16951395530811987970 18186145 218 17846785100268985360 200 152 15357968001558616016 20510252 161 18272091612414381537 20645477 56 18412830200365823872 20645477 70 16558481829057533476 21065201 7 18342458179555471906 22182313 1 18269012945792685055 2334 1 17617940678747578507 23366157 5 17969786263673310898 23402539 116 18340760537295578350 23557571 272 18200606876845755036 23559900 14 18272658931209294956 25147074 1 18265317448641329123 2748010 2 18266187140832278655 2916195 48 18130779114476093384 3268164 11 18271516585181664077 34934 24 18338229371961995245 350125 39 18410015472648852625 4028521 119 18131914844924610296 469060 322 18264791985362531985 474 4 17748831808479139344 495365 180 17489579035929906862 4990 188 17917998261124430852 5104073 3 18337391543505486450 573450 72 18260819410880211928 58051976 378 18411699863826362605 633830 44 18131063827462545092 7064713 232 18334856087056820140 7364860 26 18126845989226195726 77492 1 17604142735874511682 7808743 9 18337112362658937660 9709674 26 18342464759224012006 9862522 239 17896023378376287037 9981440 41 18334857216501298635 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 9.44 2.44 0.91 4.85 0.72 0 -4.44 0.01 -2.88 -0.01 1.19 -0.16 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 856.282 > <PUBCHEM_SHAPE_VOLUME> 200.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000657 (Galangin)
