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Showing structure for CHEM025669: Galactosamine
24154 -OEChem-10181902053D 25 25 0 1 0 0 0 0 0999 V2000 0.8199 0.9662 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 -2.0059 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 -1.6616 -1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 2.5962 -0.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 0.6136 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 0.7876 0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 -0.9817 0.5239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2871 -1.3697 0.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5391 0.3511 -0.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2390 -0.2118 0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4760 1.4230 0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6728 -0.5071 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 -0.9065 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 -2.2822 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 0.2192 -1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.0131 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.6871 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -0.6637 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -1.3866 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 0.1325 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 1.6856 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.7871 0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -0.8288 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 3.3493 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 0.4014 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.56 10 0.28 11 0.56 12 0.28 2 -0.68 20 0.36 21 0.36 22 0.4 23 0.4 24 0.4 25 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.99 7 0.28 8 0.28 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 1 6 donor 6 1 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00005E5A00000001 > <PUBCHEM_MMFF94_ENERGY> 22.9317 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.963 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 7732380814469966391 13024252 1 17095517405191606690 16945 1 18335413522171350232 18185500 45 16973363041956478407 20588541 1 18341899549927394971 20871998 184 18271527588645367383 21040471 1 18120373146866242688 23235685 24 18340763745741721153 23402539 116 18340756092484578663 23552423 10 18115027531954204810 2748010 2 18266738163270985781 369184 2 17822003203522194746 5084963 1 18128260184158989258 528886 8 18412258437018023195 6333449 129 18341887528456384264 > <PUBCHEM_SHAPE_MULTIPOLES> 212.63 3.61 2.15 0.77 2 0.38 -0.11 0.41 0.54 -0.98 -0.38 0.03 -0.14 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.735 > <PUBCHEM_SHAPE_VOLUME> 123.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025669: Galactosamine
