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Showing structure for LMDB00429 (5-Aminopentanoic acid)
138 -OEChem-09032120403D 19 18 0 0 0 0 0 0 0999 V2000 3.2957 -0.7928 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 1.2737 0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -0.2163 0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 0.2901 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 -0.4443 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -0.6680 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8198 0.5025 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 0.0551 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2249 0.8972 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.9894 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 -1.0392 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 -1.1515 -0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -1.2883 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.3194 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.0708 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 1.2237 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 0.4527 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -0.7279 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -0.3116 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 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 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> 138 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 16 19 25 7 27 26 3 14 8 30 24 4 5 23 12 18 11 21 15 28 20 10 13 6 9 22 17 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 17 0.36 18 0.36 19 0.5 2 -0.57 3 -0.99 6 0.06 7 0.27 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 8 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 0000008A00000001 > <PUBCHEM_MMFF94_ENERGY> -1.445 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.429 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 18342176665707465905 12932764 1 17385712608527247435 14325111 11 18410855477592913071 14390081 3 18410291419532830065 3248919 1 17132124545247678967 5460574 1 9439403532062000527 > <PUBCHEM_SHAPE_MULTIPOLES> 147.92 6.26 0.95 0.58 2.99 0.14 0 -0.16 -0.08 -0.48 0 0.03 0 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 265.824 > <PUBCHEM_SHAPE_VOLUME> 95.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00429 (5-Aminopentanoic acid)