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Showing structure for CHEM028031: Glyceollin I
4475100 -OEChem-03242320503D 43 47 0 1 0 0 0 0 0999 V2000 2.0774 -0.6277 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -0.6623 1.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -2.7352 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 0.2911 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 3.0474 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -1.5960 0.5365 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3164 -1.5428 -0.8557 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7872 -0.3475 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -1.6823 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 -1.0889 -0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.6623 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 0.1278 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -0.1711 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.0634 -2.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 0.3058 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -0.1469 -0.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6979 0.8893 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5279 1.2550 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 -0.6005 -2.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 0.2976 1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 0.7948 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 1.4544 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 1.9253 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0454 0.1740 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 2.3642 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -2.5313 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4574 -2.6657 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.5868 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -1.3962 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -2.5721 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 -0.0617 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -0.5863 -2.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5347 1.6055 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 0.2512 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 1.1582 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 1.9822 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8993 -0.8933 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6477 0.6014 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 0.2310 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4844 2.8883 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 2.8855 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 2.4600 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 3.2307 -1.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4475100 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 2 4 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.14 11 0.08 12 0.08 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 -0.29 22 -0.15 23 0.08 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 24 25 hydrophobe 5 1 6 7 8 12 rings 6 10 11 13 14 16 19 rings 6 2 6 7 9 10 11 rings 6 4 13 16 17 20 21 rings 6 8 12 15 18 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 004448DC00000003 > <PUBCHEM_MMFF94_ENERGY> 89.8499 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.325 > <PUBCHEM_SHAPE_FINGERPRINT> 10042902 136 10810436198107370896 10319926 262 15358237317899994032 10498660 4 17346876766965292601 10670039 82 17131563742688696513 10759866 29 17917710184461668095 11135609 201 18193274324200626144 11640471 11 18272645788087246510 11961588 58 16916778626048339692 12633257 1 16298950977869733948 12670546 177 15769781251342428517 12892183 10 14852146448045939428 12895836 83 17632013160193342772 13224815 77 17703507701773445827 13583140 156 18411704279311342339 13590594 115 18123757444294899168 14081887 123 16008743568437140525 14251764 38 18194402186944887633 14341114 328 18259983799043707437 14790565 3 16343437107266582665 14840074 17 17988373619795058097 14848178 5 8934729872351070076 15163728 17 18269002054092855980 15210252 30 16917067780426654592 15342168 16 18335701675811747676 16992787 43 18261676970854790330 17349148 13 15140685778491231299 1813 80 17840029542437314694 19377110 9 18335414720989919911 193927 3 7925634427037372129 19784866 240 9583518737149095913 1979834 28 16515977964975831939 19862831 5 15554450695066754487 20567600 234 17603872247303110765 20645477 70 11455881460370705082 20715895 44 17696749957428602225 20775530 9 9005690158190682480 21033648 29 17167860825319424245 21452121 103 18260264110142121416 21503847 285 18337112272210786814 21756936 100 18119253015855288060 21792934 111 15213572348957845229 22079108 93 18260551160250269291 22149856 69 17532963562018713081 22182313 1 14619932959007859998 23227448 37 18340771562856577925 23366157 5 17128474012636979647 23559900 14 16805897173296754723 2838139 119 18272083955015765224 33382 64 9871164186606738805 3472631 163 17846212323415111916 34797466 226 18343312444503378173 38570 142 18339094782234354180 3886686 26 13266563715979107929 4072396 5 14490190510264042843 4340502 62 18113904870758977243 4409770 3 15390944150556774023 463206 1 11671517676552902956 465052 167 9007056889639880113 474 4 18410011082759415128 484985 159 9292806729147222808 49207404 50 17095240310997115894 495365 180 18040720220935351363 5104073 3 17604436198136991089 5895379 119 17627797409538089600 633830 44 18410853309035420558 6823239 73 16082236020622746874 6913067 236 16370719357874565835 7064713 232 17167870759568106939 7808743 9 18199747106182350396 7970288 3 9295026660341138120 8509985 295 12901554546212644195 960060 61 13110962045675299608 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 10.95 2.23 1.83 7.17 0.69 0.08 8.34 -0.45 -2.28 0.14 -0.1 -0.4 -0.99 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.329 > <PUBCHEM_SHAPE_VOLUME> 253.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028031: Glyceollin I
