13
  -OEChem-09292103143D

 12 12  0     0  0  0  0  0  0999 V2000
    1.8358   -2.0907   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8046    0.9973    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698   -0.4244   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -0.7742    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1329    0.5566   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -1.0779    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -0.0507    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.5839   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    1.2801   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -2.1150    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    2.6265   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    2.0908   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
10 0.15
11 0.15
12 0.15
2 -0.18
3 -0.18
4 0.18
5 0.18
6 -0.15
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000000D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.178

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18195534692389352310
161256 15 18339366266573470758
16945 1 18338516442753526437
193761 8 18194401082831642372
20645477 70 18411412887571844543
21040471 1 17762055845042675265
21501502 16 18267306434646727848
23235685 24 18336822112430642241
23402655 69 18340188719342752797
23552423 10 18261960617834277806
241688 4 18120375354368806208
2748010 2 18265892467046371637
29004967 10 18334299794354896329
5084963 1 18128531574583948915
528862 383 18335132098803104722
528886 8 18267580380556149312
68250623 7 18268719302819638041

> <PUBCHEM_SHAPE_MULTIPOLES>
190.83
3.87
1.95
0.63
1.34
0.45
0
0.22
0
-1.04
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
369.266

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$