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Showing structure for BMDB0004437 (Diethanolamine)
8113 -OEChem-09032120503D 18 17 0 0 0 0 0 0 0999 V2000 3.5915 -0.3494 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 -0.3491 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.4525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1997 -0.3720 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 -0.3726 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 0.4953 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 0.4953 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -1.0031 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2211 -1.0520 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 -1.0110 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -1.0456 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 1.0623 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.1166 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 1.1446 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 1.1120 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 1.1560 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 0.2288 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5719 -0.8685 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8113 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 3 16 15 18 5 7 2 12 10 9 11 6 17 8 14 13 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.68 12 0.36 17 0.4 18 0.4 2 -0.68 3 -0.9 4 0.27 5 0.27 6 0.28 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00001FB100000001 > <PUBCHEM_MMFF94_ENERGY> -1.7306 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18410575088979216673 14325111 11 18410573985151464130 14390081 3 18413105065282410017 5460574 1 9223231845006647617 > <PUBCHEM_SHAPE_MULTIPOLES> 127.34 5.96 0.75 0.58 0 0.03 0 -0.33 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 219.256 > <PUBCHEM_SHAPE_VOLUME> 85.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004437 (Diethanolamine)