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Showing structure for #
166768 -OEChem-10181902583D 18 18 0 1 0 0 0 0 0999 V2000 -2.1977 1.0594 1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.5039 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2688 -1.3168 -0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 0.3790 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 0.6962 0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5406 1.1674 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.7062 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9034 0.8706 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5139 -1.0031 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 -0.2146 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 -0.4280 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.5687 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 2.0164 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -1.3281 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5756 1.4924 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8873 -1.8489 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 1.3478 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 0.1428 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 3 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 166768 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 10 0.08 11 0.36 13 0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.45 2 -0.53 3 -0.56 4 -0.14 5 0.62 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 donor 1 3 acceptor 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00028B7000000001 > <PUBCHEM_MMFF94_ENERGY> 21.4907 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16486971825716392437 11206711 2 17531244994277238788 11769659 78 18201432541533142494 124424 183 15719382932823308872 12897270 3 17749380499172858095 12932764 1 18336830796896784288 14128692 85 18339072787194829263 14993402 34 18260264157471411062 16945 1 17748832903732736112 19026448 4 17131833136496772848 20201158 50 17095520673487619666 21293036 1 17675923222363776118 23402655 69 17677315127276237749 2748010 2 17534363389795153210 29004967 10 17386017121814139480 5084963 1 18335698359991558436 > <PUBCHEM_SHAPE_MULTIPOLES> 209.66 4.87 1.27 0.99 0.14 0.05 -0.17 -1.13 0.92 -0.09 0.06 0.64 0.03 -0.71 > <PUBCHEM_SHAPE_SELFOVERLAP> 436.276 > <PUBCHEM_SHAPE_VOLUME> 117.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xa9333b38>