136826
  -OEChem-05241312043D

 17 16  0     0  0  0  0  0  0999 V2000
    0.0364    2.4756   -0.0383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -0.3725   -0.0446 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.4092   -0.0444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.3205    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.9637    0.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.3907   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -0.4071   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -1.5394    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794    1.0123    1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    0.9870    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -1.3156   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649    0.4403   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -1.3326   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    0.4217   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -1.5510    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199   -2.4794    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.5384    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136826

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
7
6
4
8
3
2
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.29
3 -0.29
5 0.29
6 0.29
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0002167A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.5349

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14751587308843978812
137420 1 11434278694000400059
14128692 85 16987711488246967191
16714656 1 17988923323346021551
23552449 1 18199187283081197460
29004967 10 18060707203381760479
3250762 1 17686626044473544730
5084963 1 13839984412846360543
54338 74 18334020467036114660
5943 1 15297828078399696250
68250623 7 17838332243806043463

> <PUBCHEM_SHAPE_MULTIPOLES>
170.25
3.09
1.93
1.04
0.04
1.58
-0.03
-1
0.43
-0.04
-0.32
0
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
284.099

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$