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Showing structure for FDB013511 (4-Hydroxyproline)
825 -OEChem-10181900473D 18 18 0 1 0 0 0 0 0999 V2000 1.9795 0.6009 1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 1.0013 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -0.8566 0.9776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3641 -1.2868 -0.2868 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 1.1051 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.1142 -0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8343 0.5320 -0.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7691 -0.9227 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -0.0590 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 1.6262 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 1.8154 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -0.2270 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6772 1.0595 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 -1.0290 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -1.5674 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 -2.1114 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 1.5415 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 1.0549 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 825 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 4 7 2 5 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 16 0.36 17 0.4 18 0.5 2 -0.65 3 -0.57 4 -0.9 6 0.33 7 0.28 8 0.27 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0000033900000001 > <PUBCHEM_MMFF94_ENERGY> 11.2423 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18261677076983436179 20653085 51 14691172581225121584 21040471 1 18341894142600505710 24536 1 18260548943704168733 29004967 10 18335991908305805068 5084963 1 18129955588181226367 > <PUBCHEM_SHAPE_MULTIPOLES> 162.63 3.03 1.22 0.96 0.84 0.07 0.22 -0.26 0.54 -0.09 -0.08 -0.19 -0.03 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 325.668 > <PUBCHEM_SHAPE_VOLUME> 96.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013511 (4-Hydroxyproline)