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Showing structure for FDB022456 (4-Trimethylammoniobutanoic acid)
134 -OEChem-10221912583D 26 25 0 0 0 0 0 0 0999 V2000 3.9189 -0.6417 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 1.3104 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 0.0085 -0.0012 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0004 -0.8583 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 0.0060 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -0.8807 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 0.9315 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 0.8416 -1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -0.8045 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 0.0873 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -1.5219 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 -1.4719 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 0.6598 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.6536 0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -1.4707 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 -0.2452 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 -1.5354 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 1.7110 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 1.4069 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0842 0.3341 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 1.6366 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 0.1832 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 1.3014 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5839 -1.4297 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 -1.4479 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7157 -0.0693 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 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 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 134 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 10 0.66 2 -0.57 26 0.5 3 -1.01 4 0.5 6 0.5 7 0.5 8 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 3 cation 3 1 2 10 anion > <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> 0000008600000001 > <PUBCHEM_MMFF94_ENERGY> 23.6968 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16515692155854892637 11062470 55 8574715697519948074 12162725 195 18273218599074517808 12932764 1 18040152894510157210 14144814 61 18341049636219099274 14325111 11 18410856572677743722 14390081 3 18041273305311567557 15310529 11 17131838633791336727 190213 19 18060136531219253830 20711983 171 17703519817327704505 21028194 46 18334576849689024382 23402539 116 17774994687662037063 3248919 1 18059572464563903054 57812782 119 18114176453871869938 > <PUBCHEM_SHAPE_MULTIPOLES> 189.08 6.42 1.16 0.92 3.32 0.12 -0.03 -0.27 0 -0.13 0.02 -0.76 0.29 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 344.027 > <PUBCHEM_SHAPE_VOLUME> 122.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022456 (4-Trimethylammoniobutanoic acid)