140938
  -OEChem-12292206243D

 15 15  0     0  0  0  0  0  0999 V2000
   -2.2128   -0.5268    0.5691 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.2474   -0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -0.2253    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    1.0692    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672   -1.2837   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722    1.2507    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036   -0.9968   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965    0.4654   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    1.9239    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -2.3081   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    2.2404    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088   -1.7869   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    0.2937   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    0.1737   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.5307   -0.5729 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  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  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>
140938

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <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 -0.15
6 0.16
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>
0002268A00000002

> <PUBCHEM_MMFF94_ENERGY>
19.3428

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410855464771327829
14390081 3 18259980479355663085
21040471 1 18124036985998217480
23402655 69 18340757153716183845
29004967 10 18411145735508770907
5084963 1 18190187964932851451

> <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.59
1.37
0.77
2.07
0.01
0.01
0.23
0.64
-0.44
-0.02
0.32
0.01
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
316.554

> <PUBCHEM_SHAPE_VOLUME>
101.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$