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Showing structure for T3D4835: Triethanolamine
7618 -OEChem-09042104413D 25 24 0 0 0 0 0 0 0999 V2000 0.5368 -3.6188 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 1.3447 -0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 2.2612 -0.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 0.0065 0.2357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -1.3617 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 0.8986 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 0.4738 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -2.3015 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.4419 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 1.8552 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -1.4276 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.7660 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 0.9675 -1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 1.9206 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 0.4824 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -0.1550 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -2.3067 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -2.0799 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.4297 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -0.5367 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 1.8499 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 2.6318 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -4.2023 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 1.0427 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 2.2953 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7618 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 11 24 17 15 21 20 22 29 18 10 27 14 26 2 30 4 19 25 23 16 3 6 12 13 8 5 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.28 2 -0.68 23 0.4 24 0.4 25 0.4 3 -0.68 4 -0.81 5 0.27 6 0.27 7 0.27 8 0.28 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001DC200000001 > <PUBCHEM_MMFF94_ENERGY> 14.9972 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 1 1 18410011009438905708 19021347 4 18266458887275189834 20645477 70 18264480690812876463 20711985 344 17690269839209167074 21040471 1 18266461086409604844 23552423 10 18341327782680486533 23552449 1 17402610148046659332 7364860 26 18267302036816397081 81228 2 17618222153344221440 > <PUBCHEM_SHAPE_MULTIPOLES> 183.21 3.55 3.51 0.64 2.12 3.57 0.01 -3.59 -0.04 -2.11 -0.04 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 330.931 > <PUBCHEM_SHAPE_VOLUME> 119 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4835: Triethanolamine