8005
  -OEChem-04242417023D

 14 13  0     0  0  0  0  0  0999 V2000
    2.6882   -0.3860    0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263   -0.3170    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155    0.5046    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    0.5870   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -0.3886   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.9624    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0139   -0.9743   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    1.1434    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.1653   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    1.2383    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    1.2118   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696   -1.0422    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    0.2195   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611   -1.0163   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8005

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.29
4 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F4500000001

> <PUBCHEM_MMFF94_ENERGY>
-2.576

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230745326325216
16714656 1 18408604759852510687
20096714 4 18410012177722848456
29004967 10 15410900668852399438
5460574 1 9223231845017164640

> <PUBCHEM_SHAPE_MULTIPOLES>
104.77
4.07
0.82
0.62
0.39
0.03
0
-0.73
-0.01
0.03
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
166.154

> <PUBCHEM_SHAPE_VOLUME>
74.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$