18522
  -OEChem-10271504223D

 15 15  0     1  0  0  0  0  0999 V2000
   -0.5679    1.3317   -0.0327 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.7757    0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    0.5962    0.4175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2478   -0.8861   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    0.4772    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.8136    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    1.0703   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763    0.7030    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.9745   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.6993    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.8619   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993    0.4694    1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7006    0.5092   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6907    0.9509   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    2.1354   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18522

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.57
3 0.34
4 0.06
5 0.28
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000485A00000002

> <PUBCHEM_MMFF94_ENERGY>
8.8029

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18049165763058457836
20096714 4 18411420609141859377
21040471 1 18267017434897799137
23552423 10 18334859445894837958
29004967 10 18187655720987419177
5943 1 10856033610334054096

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.02
1.6
0.65
0.4
0.51
0
-0.48
0.24
0
-0.05
0.02
-0.02
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
261.491

> <PUBCHEM_SHAPE_VOLUME>
81.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
