31269
  -OEChem-05102403223D

 12 11  0     0  0  0  0  0  0999 V2000
   -2.0093   -1.2614   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0091    1.2613   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    0.4508    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.4508    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    0.9182    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.9180    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -0.0671    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    0.0671    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240    1.9015    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.6894   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.9014    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.6891   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  3  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31269

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
8
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.37
11 0.37
12 0.37
2 -0.57
3 -0.21
4 -0.21
5 -0.8
6 -0.8
7 0.84
8 0.84
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00007A2500000001

> <PUBCHEM_MMFF94_ENERGY>
9.2644

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.691

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410574002357713568
14390081 3 18342173409800840049
21040471 1 18338517572556570720
23552423 10 18260830422917960638
29004967 10 16773802497632682706
5460574 1 9223234043850522625

> <PUBCHEM_SHAPE_MULTIPOLES>
132.97
4.06
1.14
0.54
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
256.683

> <PUBCHEM_SHAPE_VOLUME>
80.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$