6498
  -OEChem-05092401333D

 13 13  0     0  0  0  0  0  0999 V2000
   -0.8376    0.0001    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.0003   -1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.0004    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208   -1.3566   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    1.3567   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6396    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -1.9552   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755   -1.9576    0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.9571    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    1.9558   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -1.2382    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609    1.2381    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6498

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.09
12 0.15
13 0.15
2 -0.65
3 -0.65
4 0.24
5 0.24
6 -0.29
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000196200000001

> <PUBCHEM_MMFF94_ENERGY>
1.7401

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15448800710313449888
18185500 45 18131338700757594839
20096714 4 18271256018042381456
21040471 1 18338516468681507812
24536 1 18040718009105983612
29004967 10 18261683601038784936
5943 1 11299077517241851403

> <PUBCHEM_SHAPE_MULTIPOLES>
136.17
2.07
1.29
0.95
0.06
0
0
0
0
0.36
0
-0.54
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
259.172

> <PUBCHEM_SHAPE_VOLUME>
84.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$