ContaminantDB: Showing structure for CHEM007299: 1,2-PROPANEDITHIOL

61217
  -OEChem-09042103543D

13 12  0     1  0  0  0  0  0999 V2000
    0.6530   -1.6551    0.1361 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.0427   -0.1035 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    0.1015   -0.3613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6970    0.7789    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.8174    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.1309   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    0.8044    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    1.8169   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.8662   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.8050    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    0.3636   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.4375    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -1.2245    0.4557 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
  2  4  1  0  0  0  0
  2 13  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>
61217

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
3
5
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
12 0.18
13 0.18
2 -0.41
3 0.23
4 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <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>
0000EF2100000002

> <PUBCHEM_MMFF94_ENERGY>
6.3068

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9653562000014953123
16714656 1 18264775547968872892
20096714 4 18342177794999210028
21040471 1 18265898136498037292
23552333 60 18200597990811529739
23552449 11 18043236955838085547
29004967 10 18259992569530397793
5460574 1 8502384325376828309
5943 1 10926679431542085914

> <PUBCHEM_SHAPE_MULTIPOLES>
110.6
2.63
1.49
0.7
1.26
0.69
0
-0.37
-0.06
-0.61
0.1
0.02
0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
170.465

> <PUBCHEM_SHAPE_VOLUME>
81.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007299: 1,2-PROPANEDITHIOL

Structure for CHEM007299: 1,2-PROPANEDITHIOL