ContaminantDB: Showing structure for CHEM005782: FURFURYL MERCAPTAN

7363
  -OEChem-09042105003D

13 13  0     0  0  0  0  0  0999 V2000
    2.8038   -0.3676   -0.5666 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    1.1172   -0.0951 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295    0.1083    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    0.4874    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391   -1.0937    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -0.8047   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    0.5532   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    1.5649    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.2392    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.0596    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4991   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    1.2345   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.6121   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7363

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.41
10 0.15
11 0.15
12 0.15
13 0.18
2 -0.28
3 -0.04
4 0.41
5 -0.15
6 -0.15
7 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 3 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001CC300000001

> <PUBCHEM_MMFF94_ENERGY>
2.0593

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 12107783025581786286
16714656 1 18334859415444828031
21040471 1 18191291707040233769
23552423 10 18259985993925002410
29004967 10 16988844990520126018
369184 2 12031788028796470150

> <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.36
1.11
0.75
2.01
0.06
0.01
0.29
0.68
-0.28
-0.01
0.19
0.01
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.582

> <PUBCHEM_SHAPE_VOLUME>
88.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005782: FURFURYL MERCAPTAN

Structure for CHEM005782: FURFURYL MERCAPTAN