7362
  -OEChem-04262419273D

 11 11  0     0  0  0  0  0  0999 V2000
   -0.6263    1.1312    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.3523    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861    0.1243    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522    0.5449   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.4756   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -2.0684   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.2219   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.5538   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7362

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.06
2 -0.57
3 0.05
4 -0.15
5 -0.15
6 -0.01
7 0.59
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <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>
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>
00001CC200000001

> <PUBCHEM_MMFF94_ENERGY>
2.0251

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410013242853424551
20096714 4 18409448059480131504
21040471 1 18338517409163359553
23552423 10 18259989283864728438
29004967 10 18338521970339435386
369184 2 15267340712779300446
5460574 1 9223236243116416770

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.84
1.12
0.59
1.35
0.04
0
0.12
0
-0.3
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
274.267

> <PUBCHEM_SHAPE_VOLUME>
77.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$