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Showing structure for CDB005016 (Histidinal)
152657 -OEChem-12282219183D 19 19 0 1 0 0 0 0 0999 V2000 -3.1287 -1.3425 0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -0.0141 1.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.3033 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -0.3209 -0.8811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 0.8426 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.4396 -0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9119 0.3411 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 0.1575 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -0.9942 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -0.4124 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 1.9371 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.4804 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.5221 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7395 0.0048 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 0.3363 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4639 2.2711 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 1.2802 0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -1.7559 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 -0.7552 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 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 9 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 152657 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 9 10 2 15 3 7 11 6 8 12 5 14 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 10 0.04 14 0.27 15 0.15 16 0.36 17 0.36 18 0.06 19 0.15 2 0.03 3 -0.99 4 -0.57 5 0.18 6 0.33 7 -0.33 8 0.08 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 cation 1 3 donor 3 2 4 10 cation 5 2 4 7 8 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0002545100000001 > <PUBCHEM_MMFF94_ENERGY> 6.9215 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18060412542865643307 12897270 3 16081367500735822923 12932741 1 17989200434620271520 12932764 1 17821727208660230420 20201158 50 17632293436900239799 20279233 1 17775559827779799294 20715346 28 17775279478042380505 29004967 10 17131833166229267144 3248919 1 17917710179992399936 369184 2 15051730885098398121 > <PUBCHEM_SHAPE_MULTIPOLES> 184.98 4.92 1.12 0.95 0.58 0.06 -0.03 1.13 -0.07 1.04 0.04 -0.52 -0.02 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 375.51 > <PUBCHEM_SHAPE_VOLUME> 109.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005016 (Histidinal)