13568
  -OEChem-04242420153D

 16 15  0     0  0  0  0  0  0999 V2000
    2.0684    0.4718    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683    0.4718   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.9425   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -0.9425    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005    0.4707    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005    0.4706   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    0.9745    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    1.0383   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    1.0387    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.9741   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -0.9239   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -1.4641   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -1.5282    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -1.5285   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -1.4637    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.9237    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13568

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.2
2 0.2
5 -0.2
6 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000350000000001

> <PUBCHEM_MMFF94_ENERGY>
-3.7093

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9295283941502319404
23552423 10 18186804668653671862
29004967 10 18131350812744724080
5460574 1 9295292741763792800

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
4.45
1.06
0.62
0
0.21
0
1.43
0
0
0
0
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
214.944

> <PUBCHEM_SHAPE_VOLUME>
80

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$