641813
  -OEChem-10091909473D

 13 13  0     1  0  0  0  0  0999 V2000
   -0.0217   -0.9507    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    1.1505    0.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2454   -0.6155   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -0.0865    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6258    1.2401   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -0.5593   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -0.1786   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -0.0842    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    1.3985   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    2.0792    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -1.5568    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.1242   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2984   -0.6470   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  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
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641813

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.43
2 -0.43
3 -0.57
4 0.28
5 0.28
7 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 4 5 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0009CB1500000002

> <PUBCHEM_MMFF94_ENERGY>
8.1359

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9151172047502797321
16714656 1 18411424972860313190
20096714 4 18194123142739376553
21040471 1 17977665634311237689
23552423 10 18044385919962238342
29004967 10 18408888468328311867
5460574 1 9079117756321210690

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.6
1.18
0.61
0.23
0.32
-0.01
-0.8
0.21
-0.01
0.04
0.09
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
252.112

> <PUBCHEM_SHAPE_VOLUME>
76.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$