ContaminantDB: Showing structure for CHEM044107: Hexachlorocyclopentane

109255
  -OEChem-10101915293D

15 15  0     1  0  0  0  0  0999 V2000
    2.0812   -1.5681    0.9968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -0.8230   -1.6680 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198   -2.3320    0.0601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.7533   -0.1468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    0.9067    1.2108 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    0.3263   -1.5721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9447   -0.5399    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158   -0.7680    0.5249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0912    0.9432    0.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2845    0.4932    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.6082   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -0.7826    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    1.0410    1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4494    2.4704    0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    1.9940   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109255

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.29
10 0.58
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 0.58
8 0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001AAC700000001

> <PUBCHEM_MMFF94_ENERGY>
35.9101

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17825358994445760375
12423570 1 16160679603652884504
13024252 1 15504596763542081120
13380535 239 18196665200579825942
13380536 237 18045192037862396174
14614273 12 17898277548884837877
14817 1 11346707081078375231
15310529 11 16806187457171904326
16945 1 18336254657436088864
19837323 101 17630902683572056272
21040471 1 18411990177682237969
21501502 16 18340773735830428858
23552423 10 18188485891005498090
241688 4 17119751478981202642
2748010 2 18408887372974650603
4369600 1 17836952017452686814
5084963 1 17984952973925650275
528862 383 18335992990458488737
528886 8 17845952774372567316
54276843 12 17198849331739224993
68250623 7 18339646753892534010

> <PUBCHEM_SHAPE_MULTIPOLES>
237.59
3.31
2.22
1.41
0.05
0.59
-0.51
-0.84
0.34
-0.46
0.27
0.31
0.15
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.433

> <PUBCHEM_SHAPE_VOLUME>
155.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044107: Hexachlorocyclopentane

Structure for CHEM044107: Hexachlorocyclopentane