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Showing structure for CHEM024757: Hemigossypolone
182249 -OEChem-09042103083D 34 35 0 0 0 0 0 0 0999 V2000 -3.3470 -0.5051 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -2.9163 -0.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 2.9574 0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -1.7408 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 -3.8013 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 1.9229 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 0.6440 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 0.5990 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -0.6323 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -0.5398 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -1.8183 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 1.8584 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 2.1459 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 2.0215 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 -1.7684 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -0.6944 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 1.7708 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 0.5823 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 3.0594 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 -3.1449 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4801 2.8484 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 2.0603 -2.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 3.1554 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 1.4559 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 3.0269 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 1.8486 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 1.3246 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 0.5118 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 2.8964 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 3.6032 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 3.6938 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -3.5276 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -1.4185 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -3.7024 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 34 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 182249 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.53 10 0.08 11 0.09 12 0.47 15 0.08 16 0.47 17 -0.12 18 -0.14 19 0.14 2 -0.53 20 0.42 28 0.15 3 -0.57 32 0.06 33 0.45 34 0.45 4 -0.57 5 -0.57 6 0.14 7 -0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 13 14 hydrophobe 6 7 8 9 10 11 15 rings 6 8 9 12 16 17 18 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> 266 > <PUBCHEM_CONFORMER_ID> 0002C7E900000001 > <PUBCHEM_MMFF94_ENERGY> 80.1021 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.623 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17623551453006071920 10411042 1 17257934793536270967 10967382 1 18411138051806925495 1100329 8 18339647716044069762 11578080 2 16042187207023514849 12553582 1 17547576972297553455 13140716 1 18411421683147583760 14178342 30 18341886355724675504 14420673 8 14299898681254544803 14790565 3 17908447774493652164 16945 1 18122626046154840276 18219364 16 18263930934287435881 193761 8 18411419543952968791 19591789 44 18410867541939951599 20510252 161 18126006215428809625 20739085 24 17902261093083273531 21501502 16 18412828005505712268 2334 1 18411419548496005340 23402539 116 17695060398228327863 23419403 2 15225067527138142049 23557571 272 17621615225212235404 23559900 14 18199759055709848134 238 59 17611988670108800725 2748010 2 18410858758874217228 335352 9 18339361993239377532 350125 39 18410300241258570952 589210 1 18339363066780676116 7364860 26 18195526991328244238 81228 2 17906180898679411808 > <PUBCHEM_SHAPE_MULTIPOLES> 382.24 4.8 4.46 0.8 0.09 1.98 0.05 -2.6 -0.03 -0.95 0.32 0.47 -0.25 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 837.727 > <PUBCHEM_SHAPE_VOLUME> 206.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024757: Hemigossypolone
