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Showing structure for CDB005063 (L-3-Cyanoalanine)
439742 -OEChem-10191916403D 14 13 0 1 0 0 0 0 0999 V2000 0.4355 -1.7020 0.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 -0.8599 -0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 1.6161 0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7698 -0.4552 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 0.6790 0.4789 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7045 1.1493 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.6788 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 0.2515 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2796 0.6224 1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4544 1.2041 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 2.1611 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 1.6637 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 1.2846 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -2.5756 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 3 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439742 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 3 2 9 5 7 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.36 13 0.36 14 0.5 2 -0.57 3 -0.99 4 -0.56 5 0.33 6 0.2 7 0.66 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 3 1 2 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006B5BE00000001 > <PUBCHEM_MMFF94_ENERGY> 5.1408 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 13510550697616433184 18185500 45 17758677750200883131 21040471 1 18120651593817422984 23211744 25 18262820470402845244 23552333 60 18272931609507531401 23552423 10 18335422335681871813 23552449 11 18340190921821873737 24536 1 17702085998536114537 29004967 10 17702942526599593174 > <PUBCHEM_SHAPE_MULTIPOLES> 142.94 2.78 1.58 0.77 1.79 0.03 0.04 -0.31 0.3 -0.64 -0.19 -0.2 -0.1 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 268.959 > <PUBCHEM_SHAPE_VOLUME> 86.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005063 (L-3-Cyanoalanine)