11788274
  -OEChem-10201915423D

 18 17  0     0  0  0  0  0  0999 V2000
   -3.7874    0.3982   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    0.3607    0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.9127    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.3939   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.1524   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.2044    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867   -0.4545   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.5712    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    0.7788    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.1220    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -1.6686   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    1.6954   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.0063   -1.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    2.2902    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702   -2.1006   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269    0.7550    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376   -1.3836   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2067    1.5040    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11788274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.14
3 -0.29
5 -0.15
6 -0.15
7 -0.14
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00B3DFF200000001

> <PUBCHEM_MMFF94_ENERGY>
5.5122

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410862083110514312
10857977 72 16588032303127810159
12932764 1 17240756268212719970
14325111 11 18412262835291465331
14390081 3 18273212006178353681
15775835 57 18341332292232870324
170605 34 18408604772874673050
177051 138 12107789605403085969
21040471 1 18271239547207018930
21293036 1 15913323623866617699
3248919 1 18059571352304640307
5460574 1 7853562526842961883

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.68
1.24
0.7
3.24
0.06
-0.02
2.23
-0.08
-0.81
0.13
-0.22
0.04
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
291.998

> <PUBCHEM_SHAPE_VOLUME>
100.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$