87072320
  -OEChem-10111915013D

  9  8  0     0  0  0  0  0  0999 V2000
    0.5500    0.9871    1.4781 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4461   -0.6012   -0.0355 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5091    1.0438   -1.4327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.5980    0.0033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -0.0040   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -1.0851   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122   -0.9386   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -2.1109   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.7615   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87072320

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
2 -0.29
3 -0.29
4 -0.14
5 1.01
6 -0.29
7 -0.01
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
05309E4000000001

> <PUBCHEM_MMFF94_ENERGY>
9.0953

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18041276556649296486
20096714 4 17750525142206132759
207724 885 17894634720922843983
21040471 1 18410855486240954375
24536 1 17897998286016932927
29004967 10 17458351827184073426
5084963 1 18335138726190726523
5943 1 15376786448279757536

> <PUBCHEM_SHAPE_MULTIPOLES>
151.54
2.89
1.33
1.27
0.35
0
-0.05
-0.34
0.02
0.08
0.02
-0.32
0.64
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.654

> <PUBCHEM_SHAPE_VOLUME>
104.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$