ContaminantDB: Showing structure for CHEM013044: 1,3-Diaminopropan-2-ol

61157
  -OEChem-10101916163D

16 15  0     0  0  0  0  0  0999 V2000
   -0.6268    1.5965    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.7458   -0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.8546   -0.1304 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    0.3694   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064   -0.7609    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    0.3955    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.2857   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -1.7388    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -0.6616    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.5533    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9996    1.2409   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -0.8371   -1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070    0.1620    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199   -0.7935    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562   -0.9813   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1192    2.3188   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61157

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
4
8
7
3
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.36
13 0.36
14 0.36
15 0.36
16 0.4
2 -0.99
3 -0.99
4 0.28
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000EEE500000001

> <PUBCHEM_MMFF94_ENERGY>
0.188

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9655306929215539786
16714656 1 18336833000225316263
21040471 1 17761208821783897288
29004967 10 18265052611908617146
5460574 1 9727370029449156883
5943 1 17694832657550397681

> <PUBCHEM_SHAPE_MULTIPOLES>
107.65
2.52
1.27
0.62
0.05
0.38
0.01
-0.94
-0.08
-0.11
0.02
0.01
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
186.21

> <PUBCHEM_SHAPE_VOLUME>
71.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013044: 1,3-Diaminopropan-2-ol

Structure for CHEM013044: 1,3-Diaminopropan-2-ol