80408
  -OEChem-09042104063D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.7827    1.4281   -0.1344 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -0.3750   -0.6029 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052    0.1664    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    0.4875    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -1.0646    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981   -0.9707   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    0.3283   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.5599    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.1808    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951   -1.9922    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3759   -1.8130   -0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0716    0.6841   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    0.0971   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80408

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.15
12 0.15
13 0.18
2 -0.41
3 -0.14
4 0.41
5 -0.15
6 -0.15
7 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 3 5 6 7 rings

> <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>
00013A1800000001

> <PUBCHEM_MMFF94_ENERGY>
5.7815

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409733971553639526
16714656 1 18407761430139045621
21040471 1 18192137209959762225
23552423 10 18260548948162763562
29004967 10 16845573127825805594
369184 2 11167941325250302918
5084963 1 18413388730692285696

> <PUBCHEM_SHAPE_MULTIPOLES>
151.76
3.46
1.32
0.77
2.14
0.14
-0.02
-0.34
-0.71
-0.46
0
0.2
0.02
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.733

> <PUBCHEM_SHAPE_VOLUME>
97.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$