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Showing structure for CHEM044458: (2-hydroxyethyl)(3-hydroxypropyl)dimethylammonium
174114 -OEChem-10101915473D 28 27 0 0 0 0 0 0 0999 V2000 -3.1440 -1.9017 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.1823 -0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 0.8085 -0.0075 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8380 0.9059 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1606 -0.5589 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5773 0.9956 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 1.8918 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.1986 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5884 -0.6397 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.1207 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 1.8988 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7935 0.8113 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -1.3460 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 -0.7082 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 1.2620 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 1.8197 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 0.0715 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 2.8419 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.9846 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 1.6462 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.1629 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 -1.1975 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.0994 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6696 -0.5457 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1979 -0.2273 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 0.8283 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -2.5877 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -1.0580 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 174114 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 10 6 4 7 5 8 1 2 3 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 10 0.28 2 -0.68 27 0.4 28 0.4 3 -1.01 4 0.5 5 0.5 6 0.5 7 0.5 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 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> 0002A8220000000A > <PUBCHEM_MMFF94_ENERGY> 30.8778 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 17240198841861229658 12932764 1 17677331589907020680 14128692 85 18041842942776917181 20281407 28 18412828009921908090 20653085 51 8574436456047407740 20711978 1 18410574024064892544 20711985 344 17822837711362472397 20871998 184 18060138721504849567 23552423 10 18259985997935016272 3248919 1 18270667663837562544 449060 23 18335422378325732570 8030462 33 15791727456657474872 > <PUBCHEM_SHAPE_MULTIPOLES> 189.08 5.13 1.7 0.95 3.7 0.05 -0.33 -3.27 0.23 -1.24 0.17 -0.16 0.33 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 339.189 > <PUBCHEM_SHAPE_VOLUME> 124.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044458: (2-hydroxyethyl)(3-hydroxypropyl)dimethylammonium
