Bovine Metabolome Database: Showing structure for BMDB0096024 (1,2 Diaminopropane)

6567
  -OEChem-09042100443D

15 14  0     1  0  0  0  0  0999 V2000
   -1.6322   -0.8219   -0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029    0.0783    0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703   -0.0147    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7920   -0.6603   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    1.4186   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.0137    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -0.7109   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.6892    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.4704   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    1.8310    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    2.0751    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.8205   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.3986    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170   -0.4217   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    0.1105    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  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>
6567

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
6
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.99
12 0.36
13 0.36
14 0.36
15 0.36
2 -0.99
3 0.27
4 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
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>
000019A700000002

> <PUBCHEM_MMFF94_ENERGY>
-6.4476

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9150904861982591683
16714656 1 18342746264117384726
20096714 4 17904766570254375128
21015797 1 9799392421982469683
21040471 1 17977104552600135300
24536 1 17345189991663831874
29004967 10 18264215866548958451
5943 1 10210699295153401301

> <PUBCHEM_SHAPE_MULTIPOLES>
92.94
2
1.23
0.63
0.76
0.3
0
-0.13
0.01
-0.49
-0.08
-0.01
0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
155.898

> <PUBCHEM_SHAPE_VOLUME>
63.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096024 (1,2 Diaminopropane)

Structure for BMDB0096024 (1,2 Diaminopropane)