520540
  -OEChem-05032421133D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.3389    0.1602    0.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.1975    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248    1.2170   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849   -1.1312   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -0.1863    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087   -1.2572   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.5449    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    1.8796   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    2.1659   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.1155   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2598   -1.3305   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -1.8672    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -0.3101    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -2.2489   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520540

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
13 0.15
14 0.15
2 0.14
3 0.28
4 0.42
5 -0.29
6 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <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>
0007F15C00000001

> <PUBCHEM_MMFF94_ENERGY>
4.1595

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338530663664433374
20096714 4 18267871755474707642
21015797 1 9359552595037128910
21040471 1 18050002199323019452

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.62
1.56
0.64
0.01
0.05
0.01
-0.04
0.06
-0.01
-0.05
0.02
-0.01
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
226.548

> <PUBCHEM_SHAPE_VOLUME>
71.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$