642197
  -OEChem-10091907293D

 12 11  0     0  0  0  0  0  0999 V2000
   -2.8454   -0.9537   -0.1529 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8408   -0.9575    0.1541 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799    0.4695   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    0.4767    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173    0.4825    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.4825   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.4709   -1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691    0.4949    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    1.3669    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    0.4822    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8459    0.4808   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.3649   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
642197

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
5
7
6
2
9
3
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.29
4 -0.29
5 0.43
6 0.43
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009CC9500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4406

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16415479371949110315
14390081 3 8574706897174137150
20096714 4 9583225141959181836
21293036 1 15213027067302198855
29004967 10 17060342907211463080
5460574 1 8286204941655626444

> <PUBCHEM_SHAPE_MULTIPOLES>
127.22
4.78
1.1
0.71
0.01
0.23
0
2
0
0
0
0
-0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.363

> <PUBCHEM_SHAPE_VOLUME>
87.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$