21956663
  -OEChem-04262411583D

 14 13  0     0  0  0  0  0  0999 V2000
    1.4594   -1.4412    0.6406 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -0.0567   -1.7786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    1.4653    0.5737 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.0108    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    0.0098    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.2396    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    1.2516    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973    0.0206    1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -1.3117   -1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -2.1608    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6915   -1.2104    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473    1.3131   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245    2.1772    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    1.2214    0.4167 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  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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21956663

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.29
2 -0.29
3 -0.29
5 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 4 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
014F083700000001

> <PUBCHEM_MMFF94_ENERGY>
8.1223

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11876787864510249150
21040471 1 18263935332291378713
24536 1 18193529294617115745
29004967 10 17974007542183193411
5084963 1 17985272021535093128
5943 1 9022071558593526198

> <PUBCHEM_SHAPE_MULTIPOLES>
149.67
2.28
1.69
1.25
0.51
0.03
0.77
0.03
-0.36
-0.19
-0.4
-0.45
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
244.373

> <PUBCHEM_SHAPE_VOLUME>
103.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$