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Showing structure for #
736715 -OEChem-03112021543D 16 16 0 0 0 0 0 0 0999 V2000 3.5951 1.0495 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -1.1867 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 -1.1021 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.7999 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 -0.1033 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 -0.4295 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 1.0611 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -0.5116 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 0.4481 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 -0.0255 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -2.0979 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 -1.4913 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 2.0770 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 -1.0894 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 1.5204 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 0.7887 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 736715 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.65 10 0.71 11 0.27 12 0.15 13 0.15 14 0.15 15 0.15 16 0.5 2 -0.57 3 0.03 4 -0.57 5 -0.2 6 -0.11 7 0.08 8 0.04 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 3 1 2 10 anion 3 3 4 8 cation 5 3 4 5 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 000B3DCB00000001 > <PUBCHEM_MMFF94_ENERGY> 13.3899 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.501 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 17989207048917230720 12932764 1 17417804071702935850 14144814 61 18409167701305635730 14325111 11 18410855455896517510 14390081 3 18411417306285687009 190213 19 17603587430271904255 20645477 70 18342174414839226278 20871998 184 18200600331664275207 3248919 1 17312828199077997490 369184 2 18412544314584066907 > <PUBCHEM_SHAPE_MULTIPOLES> 184.09 6.29 1.14 0.58 2.32 0 0 0.21 0.03 0.03 0 -0.02 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 380.675 > <PUBCHEM_SHAPE_VOLUME> 106.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xafed6458>