8371
  -OEChem-05112401513D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.7204   -1.6124   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    1.6126   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -1.6126   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    1.6123   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6714    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.6713    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.6691    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.6690   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.6691   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4433    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4433    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8371

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.15
11 0.54
12 0.54
2 -0.14
3 -0.14
4 -0.14
5 -0.57
6 -0.57
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000020B300000001

> <PUBCHEM_MMFF94_ENERGY>
24.246

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122624955227670949
11206711 2 18265615566426200277
12423570 1 17821447949834072645
13140716 1 18410856516690117072
16945 1 18410855464423129094
193761 8 18410856559639789575
20588541 1 18121502628717976238
21040471 1 18410575136371712384
21501502 16 18410856563934756869
2334 1 18410855494487900167
23526114 1 18410855464423135709
23552423 10 18334014982125325462
23559900 14 18198909115936323302
241688 4 18410573950797033346
2748010 2 18410575084663079030
5084963 1 18202283601897589923
528886 8 18267297647169910171
53812653 166 18271242836598287881
66348 1 18410573963676614656

> <PUBCHEM_SHAPE_MULTIPOLES>
242.69
3.9
2.95
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.171

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$