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Showing structure for #
5281167 -OEChem-09042102333D 19 18 0 0 0 0 0 0 0999 V2000 2.2217 -1.0520 0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 0.5874 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -0.7518 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 0.9542 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 0.3574 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 0.1144 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -0.2096 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 1.4805 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -0.1758 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -1.4217 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2116 -1.3810 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 1.7609 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 0.7018 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -0.1296 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8348 0.8850 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -1.0360 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 0.3975 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4665 0.4094 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -1.3233 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281167 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 24 11 19 12 15 22 2 18 13 3 21 10 20 28 8 25 23 9 16 5 14 7 17 4 27 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.68 12 0.15 13 0.15 19 0.4 2 0.14 3 0.14 4 -0.29 5 -0.29 6 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050958F00000001 > <PUBCHEM_MMFF94_ENERGY> 1.2945 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 15626218022329832435 11062470 55 17988922279832524765 14390081 3 14418128552043385573 15310529 11 17968664933473858535 20096714 4 13407064955299502637 20211469 26 15051730863470717645 20651381 22 16056590006303987792 20653085 51 16515689914040388957 21040471 1 13407067145632648849 23552449 11 17274249673201460697 29004967 10 17822584892338884992 5084963 1 10665500902509224241 > <PUBCHEM_SHAPE_MULTIPOLES> 138.19 3.67 1.03 0.99 0.21 0.19 0.01 -1.3 0.14 0.12 -0.08 -0.11 -0.09 -0.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.754 > <PUBCHEM_SHAPE_VOLUME> 90.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xac0617f4>