6556
  -OEChem-04242407003D

 17 16  0     0  0  0  0  0  0999 V2000
   -0.5979   -0.0054    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9206   -0.0612    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.2664   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.2354   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    0.0356   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.0263    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.9894    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.7627    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670    1.2892   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    2.1572    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    1.3365   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -1.2245   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.2756   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.1588    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -0.0176   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844    0.9839   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.7855   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6556

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
3 1 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
0000199C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3809

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.156

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8069215235292620683
16714656 1 18411149034191262663
20096714 4 17750804246313630892
21015797 1 10663823021989984283
21040471 1 18195235616488904585
24536 1 17203325607000806320
29004967 10 17977668937051560667
5943 1 11763002120534125155

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
1.89
1.24
0.86
0.73
0.03
0.04
0.01
-0.32
-0.65
-0.19
0.14
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
172.511

> <PUBCHEM_SHAPE_VOLUME>
72

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$