9933
  -OEChem-10101916143D

 15 15  0     0  0  0  0  0  0999 V2000
    2.7866   -0.4940    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -1.0501    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.7508    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698    0.1107    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -0.2315    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455   -2.2358   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    1.4914   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.1493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    2.0107   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864   -2.5575   -0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -2.5593    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.7662    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164    2.1765   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275    1.5535   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764    3.0859   -0.0010 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9933

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.18
13 0.15
14 0.15
15 0.15
2 -0.19
3 -0.14
4 0.18
5 0.19
6 0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 3 4 5 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>
000026CD00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4679

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18194402186701488996
18185500 45 18338234847459540335
193761 8 17834395618400126503
21040471 1 17762338415399492261
23552423 10 18117568318758783838
241688 4 18410855468723605345
2748010 2 18410006675827661309
5084963 1 18202283627756772154

> <PUBCHEM_SHAPE_MULTIPOLES>
179.81
2.67
2.2
0.61
1.18
0.33
0
0.07
0
-0.33
0
0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
365.566

> <PUBCHEM_SHAPE_VOLUME>
106.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$