ContaminantDB: Showing structure for CHEM008315: Heptachlor epoxide isomer A

602
  -OEChem-10111922063D

13 12  0     1  0  0  0  0  0999 V2000
    1.4573   -1.0438    0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.1165   -0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    1.1507    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -0.1136    0.3937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3345   -1.2000   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    0.0903    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666   -0.3737    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -2.1695   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -1.3127   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.9797   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.0420    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    1.3875   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.9341    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  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
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
602

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
11 0.36
12 0.36
13 0.5
2 -0.57
3 -0.99
4 0.33
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000025A00000001

> <PUBCHEM_MMFF94_ENERGY>
1.5212

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10810435145306950879
16714656 1 17834121844547885910
20096714 4 18336274448292194721
21015797 1 9294747371048054674
21040471 1 18199189481819369609
24536 1 17822010959911299856
29004967 10 17974853083746877907
5943 1 9765632475707704811

> <PUBCHEM_SHAPE_MULTIPOLES>
106.76
1.92
1.35
0.68
0.03
0.06
-0.01
-0.14
-0.16
-0.16
-0.03
-0.04
-0.03
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.798

> <PUBCHEM_SHAPE_VOLUME>
68.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008315: Heptachlor epoxide isomer A

Structure for CHEM008315: Heptachlor epoxide isomer A