6451477
  -OEChem-05042416513D

 13 13  0     0  0  0  0  0  0999 V2000
   -1.6033   -0.0013    0.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4616   -0.6670    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.6695    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -1.5388   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.5392   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -1.2133   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    1.2118   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.1752    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    1.1794    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5683   -2.5974   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    2.5982   -0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.9858   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    1.9830   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451477

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.15
10 0.15
11 0.15
12 0.15
13 0.15
2 -0.15
3 -0.15
4 -0.15
5 -0.15
6 -0.07
7 -0.07
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
7 1 2 3 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>
0062711500000001

> <PUBCHEM_MMFF94_ENERGY>
21.9049

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410586084427732516
18185500 45 17834673077619319198
20096714 4 16104733540202070442
21040471 1 18410856525354066628

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
1.88
1.82
0.6
0
0.04
0
-0.07
0.03
0
-0.03
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
277.038

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$