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Showing structure for BMDB0002336 (Biflorin)
441959 -OEChem-09032120263D 43 45 0 1 0 0 0 0 0999 V2000 2.1680 -0.9275 -0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 2.4912 0.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 2.1391 1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.4308 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -2.8248 -1.8271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7668 1.7393 -1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.9422 1.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -1.1865 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 2.0698 -1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9722 1.2434 0.7435 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4694 1.4785 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4068 0.2837 -0.3147 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2182 0.1590 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5339 -0.7093 -0.7174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0346 -0.0897 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -2.0764 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 0.6669 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -1.1945 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.3110 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -1.5467 1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -0.7917 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 1.0895 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 0.6226 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -0.4550 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.9807 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8049 0.8627 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 2.1439 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.7372 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 -0.3694 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.2265 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 -2.6345 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -1.9916 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 2.8403 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 2.9631 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5211 0.8908 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -2.4072 1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 -2.8905 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 2.1830 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 -1.4666 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.1731 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4685 -0.9678 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 -2.0125 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 -0.3878 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 11 1 0 0 0 0 3 34 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 17 1 0 0 0 0 6 38 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441959 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 14 10 5 13 6 12 2 11 8 3 4 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.56 10 0.28 11 0.28 12 0.42 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.08 18 0.08 19 0.09 2 -0.68 20 -0.15 21 0.08 22 0.47 23 -0.14 24 -0.06 25 0.14 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.15 37 0.4 38 0.45 39 0.45 4 -0.68 40 0.15 5 -0.68 6 -0.53 7 -0.53 8 -0.16 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 15 17 18 19 20 21 rings 6 8 19 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 33 > <PUBCHEM_CONFORMER_ID> 0006BE6700000001 > <PUBCHEM_MMFF94_ENERGY> 75.0824 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.247 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18189324840322450176 10498660 4 17677046850196100229 10646746 165 18187076252357785520 11963148 33 17386284415353010019 12236239 1 15769777965818813796 12403259 415 18335697247975109717 12596602 18 15984816099198485002 12730499 353 18343304794924024130 12916748 109 17894916225996039219 13134695 92 17632290168725955608 13140716 1 17606969670537709963 13402501 40 18408886235377931854 13533116 47 17989212542112019075 13544592 145 18408610240347208078 13583140 156 16987713687439014715 13862211 1 17894629301365447075 13955234 65 17988918973193250682 14251757 17 18410854322114913384 14386348 63 18409732867683740742 14573314 32 18408324367223389533 14866123 147 17478339630016728666 15196674 1 18041275465975646467 15788980 27 16773798082580343289 15848702 151 18202289065232997447 15961568 22 17604714503206850220 17138139 8 14780960900015354153 17349148 13 16805323310274143059 17844677 252 18059582356111027561 1813 80 16950280732572620957 18186145 218 18336266747394656081 19141452 34 18341335599700794015 200 152 17632577136727973499 20645477 70 18202286862300098166 21033648 29 18339910589549680873 21033650 10 17242184452640097260 21065201 7 17967249771592960483 21267235 1 17968105252618394403 21279426 13 18264769857290134653 21285901 2 18334863783795853270 21792961 116 18337966610759134838 221357 26 18411981338977074821 22182313 1 18260542308333143879 22393880 68 18189048712178647735 23402539 116 18187076304419730055 23557571 272 18259424121755223516 23559900 14 18261396611967793902 23569914 152 17330808251393865479 3323516 105 18410012100429319910 345986 75 16916508034803769826 3545911 37 18342177799320375808 495365 180 17916859240287632560 4990 188 18337110072871299534 5104073 3 18041836204427112505 5281201 14 18411704265930353660 59755656 215 18040429984995424963 9709674 26 18336549412156701763 > <PUBCHEM_SHAPE_MULTIPOLES> 461.66 11.78 2.34 1.28 5.14 0.08 -0.13 1.37 0.03 -1.75 -0.22 -0.42 0.03 2.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 1004.05 > <PUBCHEM_SHAPE_VOLUME> 249 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002336 (Biflorin)
