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Showing structure for CHEM022033: Norhydromorphone
10355824 -OEChem-03252320383D 37 41 0 1 0 0 0 0 0999 V2000 -1.5907 -0.9260 1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 -3.1021 -0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 0.7674 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 1.2073 0.5487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.4394 0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8564 -0.7205 -0.3035 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4866 0.6522 -0.6658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2964 -1.5576 0.9657 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3322 0.1559 1.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.5298 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -1.5422 -1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 1.6597 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.3856 1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 1.5520 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -2.8340 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -2.5315 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 0.2345 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 2.3644 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.0308 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 2.1136 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.3296 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2998 0.4894 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -2.1492 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -0.6116 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 0.4368 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 -1.7827 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -0.9772 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 1.4539 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 2.6890 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5754 2.2651 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 1.6118 2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 2.0984 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 -3.4484 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 -3.4185 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 3.1847 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 2.7597 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -0.0219 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 37 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 20 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10355824 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.36 10 -0.14 12 0.14 13 0.27 14 -0.14 15 0.06 16 0.45 17 0.08 18 -0.15 19 0.08 2 -0.57 20 -0.15 3 -0.53 32 0.36 35 0.15 36 0.15 37 0.45 4 -0.9 5 0.14 7 0.27 8 0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 5 8 10 17 rings 6 10 14 17 18 19 20 rings 6 4 5 6 7 9 13 rings 6 5 6 7 10 12 14 rings 6 5 6 8 11 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 9 > <PUBCHEM_CONFORMER_ID> 009E047000000001 > <PUBCHEM_MMFF94_ENERGY> 59.979 > <PUBCHEM_FEATURE_SELFOVERLAP> 52.835 > <PUBCHEM_SHAPE_FINGERPRINT> 10064457 181 17985860127285787371 10863032 1 17418083360451713212 10948715 1 18343017796202788872 11578080 2 17340997828526084272 12035758 1 18268147570128011178 12326174 3 17196818546768878922 12423570 1 12962969928265720784 12778500 126 17340158579944141521 13027679 85 17117199495249922780 13132413 78 15894733411913560793 13140716 1 18044383956951324097 13172582 1 18187645829535597281 13299463 15 17327477821212750343 141345 1 13163035539353020560 144361 1 18191891082510968368 14817 1 12633922828469344070 15852999 172 18271514351619328162 16945 1 17106520462858687072 18721546 61 18116723013249255114 20511035 2 17824806854861706496 20905425 154 17610900088840190298 22112679 90 17902509625059228952 22802520 49 17542515929028170597 2334 1 18336278906737175843 23388829 49 17112403975275224456 23419403 2 17840910396752043086 238 59 18050827945693686773 2748010 2 18044096752619856037 34934 24 17468767736999453757 495365 180 17908959055726576749 5845 1 14075684418532408730 7364860 26 17834947581938117421 81228 2 17977931707419258707 84936 31 17413566390464731646 > <PUBCHEM_SHAPE_MULTIPOLES> 389 3.71 3.12 1.56 2.33 2.05 0.31 -1.72 0.25 -0.17 -0.98 -0.69 -0.27 0.94 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.031 > <PUBCHEM_SHAPE_VOLUME> 198.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022033: Norhydromorphone
