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Showing structure for CHEM025983: Dihydroparthenolide
5381212 -OEChem-03252318203D 40 42 0 1 0 0 0 0 0999 V2000 0.6202 -2.4625 -0.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 -1.3158 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3321 -0.8807 -0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -1.0792 -0.6888 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4975 -1.5141 0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9175 -0.5833 0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2772 0.8689 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8680 -1.3947 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 0.9017 0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4422 -1.7166 1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 1.9323 0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 -0.4007 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 -0.5044 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 1.1882 1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 1.9462 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 1.0873 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 1.4123 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.5152 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -0.6853 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -0.7227 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2147 1.0118 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -1.1036 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -2.3812 -0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 1.6086 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -0.7881 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 -2.2820 1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -2.3145 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 1.7573 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 2.9262 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -0.5329 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -0.6388 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 2.2088 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 1.0835 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 0.4949 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 1.3407 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1207 1.6944 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 1.1321 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 2.8036 -1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5674 3.4248 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 1.7959 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5381212 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 38 34 42 24 1 40 47 22 30 39 17 44 11 12 25 41 36 35 46 8 20 37 26 43 21 5 15 33 45 14 23 29 10 18 31 4 6 27 19 28 16 32 7 13 9 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.3 10 0.09 11 0.14 13 0.66 15 -0.28 16 0.14 17 -0.29 18 0.14 19 0.1 2 -0.43 3 -0.57 37 0.15 4 -0.05 5 -0.04 6 0.38 8 0.09 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 2 6 7 9 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00521C5C00000002 > <PUBCHEM_MMFF94_ENERGY> 38.3182 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18342170072932660095 10382601 240 18262808367385686448 10863032 1 17703792500817323760 10967382 1 18340203089348237182 10980938 120 18410573963898245218 11086676 242 18192715531806637272 11132069 177 18340761525523048138 11578080 2 17460304452445036748 11806522 49 18341607165908020775 12011746 2 18408882953801274614 12382932 28 18271244902593315849 12696612 119 18409455760367094749 13132413 78 18341052925789884948 13140716 1 18412548695223920824 13221675 6 18412261697009009434 14251717 144 18411132567244523351 15196674 1 18413387618585867312 15375462 189 18189059698325098579 15536298 74 18202001036357563724 15775835 57 18343026609586437160 15848702 151 17703235005509584382 16945 1 18054786182920913984 17492 54 18114755927055089940 20645476 183 17538292030350620965 20645477 70 18262793085986862581 20691752 17 18040722437117104008 20905425 154 18340204081570221740 21267235 1 18341338837488813822 21501502 16 18342459210115287097 2334 1 18340203089363989940 23388829 49 18412545396836990133 23402539 116 18339071571956955030 23419403 2 14858010078567799179 23463225 33 18410292527470979060 23558518 356 17540243680896560930 23559900 14 18055345847267149598 2748010 2 17116069188732975854 3286 77 17703779315431229602 474 4 18260832656242854333 537710 114 18412545443907446644 7364860 26 18343581871263347573 7832392 63 18128825139909480505 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.95 2.65 1.13 2.44 0.41 -0.21 -0.64 -0.45 -1.07 0.36 0.07 0.15 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 735.201 > <PUBCHEM_SHAPE_VOLUME> 201.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025983: Dihydroparthenolide
