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Showing structure for CDB000745 (Isocannflavin B)
44562555 -OEChem-12282220243D 47 49 0 0 0 0 0 0 0999 V2000 -0.1250 -0.3452 -0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 1.2012 -0.9255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -3.1436 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -3.9176 1.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 1.5910 0.9159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 0.0727 -0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 0.4201 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -0.5928 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -1.7928 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 1.7123 -1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 0.2272 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -1.3369 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.9899 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -2.8428 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 -0.9753 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4121 -2.5291 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -0.9648 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 2.6054 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 3.8356 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 0.1491 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 -1.7266 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 0.5012 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -1.3744 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 -0.2606 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 4.6743 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8235 4.4868 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 2.3153 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0174 1.5006 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 2.2107 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2938 -1.1284 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -3.2848 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 2.2010 0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 0.7037 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -2.5953 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -1.9760 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 0.8895 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 5.6046 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 4.9212 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 4.1489 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 4.2250 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 5.5781 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 4.2275 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 -3.7729 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 -0.5661 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 2.7540 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 1.7037 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 3.1486 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 14 2 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 18 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44562555 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 6 30 14 22 21 12 26 19 23 29 17 25 4 11 28 7 2 24 18 9 27 10 15 20 13 8 1 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.16 10 0.28 11 0.08 12 0.05 13 0.08 14 0.47 15 -0.15 16 -0.14 17 0.03 18 -0.29 19 -0.28 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.14 26 0.14 27 0.28 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.57 43 0.45 44 0.45 5 -0.36 6 -0.53 7 -0.14 8 0.08 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 19 25 26 hydrophobe 6 1 8 9 12 14 16 rings 6 17 20 21 22 23 24 rings 6 7 8 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 69 > <PUBCHEM_CONFORMER_ID> 02A7F87B00000003 > <PUBCHEM_MMFF94_ENERGY> 85.2373 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.775 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18193553360220883739 10165383 225 17685509649719829196 10319926 262 18263346119267265738 10411042 1 17901676187173431291 10498660 4 18335414651800659031 10937287 8 17832992641684864973 1100329 8 18336273413880478565 11595378 159 17531513356871937434 11646440 116 18336277820558999059 12107183 9 17684360660522691722 12173636 292 18335980861671389535 12236239 1 16588020264683262830 12293681 160 18264189345869457477 12403259 415 18341051925589811146 12788726 201 18409163286110936657 13140716 1 18189909784164668019 13402501 40 18341889753402651856 138480 1 16103324339936603221 13965767 371 17318448692060828428 14081887 123 18335975437079929122 14363568 33 17254861069988844208 14747282 125 16903280175952676100 14790565 3 17905890276135004357 14955137 171 18191045571645655555 15961568 22 18048033270952309684 16728300 4 15523167755332119939 19611394 137 17394453945639355002 20510252 161 18409166589046424875 20600515 1 17970059148319056710 21033650 10 18044972059045510590 221357 26 18130785612545152340 22182937 141 18197221347405569144 22440779 20 17035357587950803570 23536364 44 17843984554718317156 23557571 272 18335990864840171238 23559900 14 18408606946645486094 23845131 108 17758688750298294473 283562 15 18336265639904938959 3380486 145 18121795072972817011 350125 39 18045218237047344407 469060 322 18042989626347471281 5048184 11 17905611003701036956 508706 21 18340484474405376456 5252454 2 17830180099625959444 5312544 6 17472693634051870805 6004065 56 18125989710634460247 > <PUBCHEM_SHAPE_MULTIPOLES> 520.43 9.92 5.48 1.17 10.69 4.78 0.13 0.9 -1.73 -5.87 2.18 0.49 0.33 2.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1134.918 > <PUBCHEM_SHAPE_VOLUME> 282.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000745 (Isocannflavin B)
