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Showing structure for FDB031131 (propane-1,3-diamine)
428 -OEChem-09232116183D 15 14 0 0 0 0 0 0 0999 V2000 2.4584 0.3423 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4699 0.3333 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 0.3380 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 -0.5142 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -0.4995 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 0.9933 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 0.9935 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.1540 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2984 -1.1642 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -1.1407 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -1.1583 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 0.9318 -0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -0.2363 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.9388 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 0.9570 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 428 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 5 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.99 12 0.36 13 0.36 14 0.36 15 0.36 2 -0.99 4 0.27 5 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 2 cation 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 000001AC00000001 > <PUBCHEM_MMFF94_ENERGY> -7.1541 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9223230745315639297 14390081 3 18273492394491642624 16714656 1 18412545409584469157 20096714 4 18410574015226791208 29004967 10 16443349758129836360 5460574 1 9223232944481339139 > <PUBCHEM_SHAPE_MULTIPOLES> 92.94 3.34 0.76 0.58 0.04 0.06 0 -0.41 0 -0.01 0 0 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 153.128 > <PUBCHEM_SHAPE_VOLUME> 62.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031131 (propane-1,3-diamine)