7918
  -OEChem-09042103563D

 13 12  0     0  0  0  0  0  0999 V2000
    0.0000    0.6787   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.2445   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055   -1.2445    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.0287   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.0287    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    0.9339    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.9338   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.3751   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    1.5467    0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    1.5623   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    1.5598    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.3750    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.5490   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7918

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 -0.57
3 -0.57
4 0.66
5 0.66
6 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <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>
00001EEE00000001

> <PUBCHEM_MMFF94_ENERGY>
6.51

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.16

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272647973867170312
20096714 4 18410576158410203665
21040471 1 18410856546770776901
23552423 10 18334014982056942086
24536 1 18338503196973996387
29004967 10 14418127413835055220
5460574 1 9223230749837622305

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.17
1.26
0.57
0
0.23
0
-0.94
0
0
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
236.049

> <PUBCHEM_SHAPE_VOLUME>
79.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$