8452
  -OEChem-10271500593D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.0416    0.0000   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -0.7247    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    0.7248   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.2434   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    1.2434    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -0.7666    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038   -1.3117   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457    0.7666   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    1.3118    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -2.0275    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131   -1.5858   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.0281   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    1.5847    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8452

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
5 0.06
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 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>
2

> <PUBCHEM_CONFORMER_ID>
0000210400000001

> <PUBCHEM_MMFF94_ENERGY>
1.7528

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9439104468882995906
16714656 1 18412551994080583318
20096714 4 18338800146765418772
21015797 1 9150300130587210920
21040471 1 18267021832981213956
29004967 10 18259991456864732465
5943 1 11290899100662200880

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.92
1.33
0.63
0.49
0
0
0
0
-0.23
0
-0.06
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.238

> <PUBCHEM_SHAPE_VOLUME>
72.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
