15570
  -OEChem-05062419423D

 11 11  0     0  0  0  0  0  0999 V2000
   -1.2318    0.0017   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -1.1668    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870    1.1677    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    0.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.7584   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.7582    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053    1.7598    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    1.7601   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849   -1.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886    1.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15570

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
10 0.15
11 0.15
2 0.42
3 0.42
4 -0.29
5 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00003CD200000001

> <PUBCHEM_MMFF94_ENERGY>
5.2428

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18410859892576732712
21015797 1 9295286140398889952
21040471 1 18410575110512166369
5943 1 10694263461019211082

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.36
1.31
0.6
0
0.03
0
-0.07
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.049

> <PUBCHEM_SHAPE_VOLUME>
60.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$