136135
  -OEChem-05042402023D

 12 12  0     0  0  0  0  0  0999 V2000
   -1.4048    0.0021    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -1.1785   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -0.0031    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -0.0031   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.2120    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    2.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468   -2.0366   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407    2.0406   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136135

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.15
10 0.15
11 0.15
12 0.15
2 0.28
3 -0.29
4 -0.29
5 -0.07
6 -0.07
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
000213C700000001

> <PUBCHEM_MMFF94_ENERGY>
4.6947

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410867559436091702
20096714 4 16104734639602915442
21015797 1 9294126155594656518
21040471 1 18194402190938356064

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.63
1.54
0.6
0
0.08
0
-0.03
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.602

> <PUBCHEM_SHAPE_VOLUME>
69.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$