98808
  -OEChem-04232406223D

 12 13  0     0  0  0  0  0  0999 V2000
   -0.0001    0.7715   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7713   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -0.6739    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    0.6737    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.6738    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.6739    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2567   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2563   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -1.4216    0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -1.4214    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9714    1.4211    0.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710    1.4214    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98808

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.28
10 0.15
11 0.15
12 0.15
2 0.28
3 -0.29
4 -0.29
5 -0.29
6 -0.29
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <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>
000181F800000001

> <PUBCHEM_MMFF94_ENERGY>
9.9434

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13636123128711124789
20096714 4 18272652363365665456
21015797 1 9219354966827729005
21040471 1 18267308638107375453
29004967 10 17168145679997488217
5943 1 10391416031179933247

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.74
1.12
0.75
0
0
-0.03
0
0.29
0
-0.02
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
266.753

> <PUBCHEM_SHAPE_VOLUME>
71.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$