69389
  -OEChem-09042103363D

 13 12  0     0  0  0  0  0  0999 V2000
    1.5281    0.9893   -0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0641   -0.9040   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -0.4164    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.2225    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    0.5536   -0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.9857   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.7230   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.6275    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -0.9030   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -0.3838    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    1.1652   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.0143    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    0.7436   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69389

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
8
5
7
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.15
11 0.4
12 0.15
13 0.15
2 0.14
3 0.28
4 -0.29
5 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00010F0D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0606

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18411702092708420192
21040471 1 18413387661240089210
24536 1 18059581247756166699
5460574 1 9439399133783478315
5943 1 13289823970089475474

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.44
1.02
0.67
0.42
0.06
-0.01
0.6
0.02
-0.23
0.06
0.06
-0.05
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
165.591

> <PUBCHEM_SHAPE_VOLUME>
65.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$