140425
  -OEChem-12292206233D

 15 15  0     0  0  0  0  0  0999 V2000
    2.1967    0.5403   -0.5763 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.0547    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4808    0.2104   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.0867   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    1.2369    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -1.3144   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -0.2196    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -0.4215    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -1.9332   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    2.2725    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.3168   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305   -0.3435    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -0.2313    0.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -1.4916    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -0.1234    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140425

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
1
6
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.33
10 0.15
11 0.15
12 0.15
2 -0.62
3 0.1
4 -0.15
5 0.16
6 -0.15
7 0.16
8 0.23
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 2 3 4 5 6 7 rings

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0002248900000003

> <PUBCHEM_MMFF94_ENERGY>
19.2889

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18201435930108948930
15310529 11 17168148978548202380
16714656 1 18341058492114492517
18185500 45 18190744326348418350
20645464 45 17560796641532970394
21040471 1 18269004093564004741
23552423 10 17900828454653309356
29004967 10 15647053793662295324
369184 2 18412820304792608072
5084963 1 18040713675468118780

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.63
1.36
0.77
2.06
0
0
0.29
-0.63
-0.41
0.01
0.31
0.03
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.559

> <PUBCHEM_SHAPE_VOLUME>
101.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$