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Showing structure for FDB000341 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)
21590181 -OEChem-09042101583D 34 37 0 0 0 0 0 0 0999 V2000 -4.1508 -2.0949 1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 2.0949 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 0.0883 1.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 -0.0883 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 2.1349 -1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -2.1350 -1.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 0.4265 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.4265 -0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 0.1009 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8428 -0.1008 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 1.1894 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -1.1894 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.6831 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.6832 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 -1.0190 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3443 1.0191 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 1.2140 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -1.2140 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6713 -1.0084 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.0084 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 0.0921 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 -0.0921 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 2.2989 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -2.2990 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 3.0326 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -3.0327 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.8789 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7073 1.8791 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6494 2.0765 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -2.0765 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 -2.7609 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 2.7609 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2074 0.9286 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -0.9285 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 32 1 0 0 0 0 3 21 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21590181 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.53 11 -0.15 12 -0.15 13 -0.3 14 -0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.08 22 0.08 23 0.15 24 0.15 25 0.27 26 0.27 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 0.03 6 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 5 5 7 9 11 13 rings 5 6 8 10 12 14 rings 6 10 12 16 18 20 22 rings 6 9 11 15 17 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 303 > <PUBCHEM_CONFORMER_ID> 014970A500000001 > <PUBCHEM_MMFF94_ENERGY> 44.9903 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.093 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338504327573983616 10319926 262 18116137888706817066 10615611 76 15769509723710157211 10670039 82 12966862207944467851 1100329 8 14807977295830056976 11045977 3 18410573959381647367 11370993 144 18128827356439392971 11796584 16 15647057070943895179 12363563 72 17604725476805306571 12507560 40 18341332188852721732 12633257 1 18410855481602998809 13083527 12 17975416025469015375 13583140 156 17824234091372120324 14081887 123 18187925041164373499 14178342 30 17677613060066381829 14341114 176 18335422344377249488 14341114 328 17821729472429852664 15099037 37 18259702302708016669 15342168 16 17775283906291014188 15475509 35 17677602082921836530 16988056 13 12308280950902872067 17349148 13 15719396122319657083 1813 80 16660368086350095045 18186145 218 17561358492191003020 19049666 15 17978509736986804676 19141452 34 18409737274874405723 19784866 170 18410859866791027020 19784866 240 14851607661177475563 204376 136 17703788136867054070 20626108 58 16298956488434022315 20871999 31 10664103363116745963 21033648 29 18129361757793177528 21065199 12 18410856538164953184 21069387 34 13551474743587463973 21304303 282 16230499627578657269 21756936 100 15984820471570319766 22079108 93 17131545137085256351 22122407 14 17060350625731951401 22854114 59 18201999915054536532 23366157 5 16880778515527663077 23402539 116 18114176449930564495 23557571 272 18187931633913130605 23559900 14 18116160965060027686 3009799 131 18114168749723875895 351380 3 15647053763360063336 4340502 62 17703516557969870215 474 4 17131828781210063114 49207404 50 18413388743767013708 5104073 3 18194402195175113322 5924683 9 18270677692660558479 602551 16 17894354375760149714 633830 44 16988845003526574884 7471813 234 14996288006989015054 > <PUBCHEM_SHAPE_MULTIPOLES> 419.31 10.99 2.02 1.37 0 0 -0.03 0 6.15 0 -0.21 0 0 2.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 963.236 > <PUBCHEM_SHAPE_VOLUME> 218.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000341 (5,5',6,6'-Tetrahydroxy-3,3'-biindolyl)
