667490
 OpenBabel05082101313D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1187    2.0466    0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    1.4734   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675   -1.8530    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.4774    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565   -0.6779   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1057    0.5068    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -0.6738    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.5674    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.8340   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.7461   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    2.4737   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281   -2.7569    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.3823   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -2.7357   -0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667490

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.38
10 0.44
11 0.27
12 0.4
13 0.15
14 0.06
2 0.03
3 -0.53
4 -0.57
5 -0.66
6 -0.24
7 0.31
8 0.68
9 0.04

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
3 2 4 9 cation
3 3 5 10 cation
5 2 4 6 7 9 rings
6 3 5 6 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
000A2F6200000001

>  <PUBCHEM_MMFF94_ENERGY>
18.7666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 7949676520183615497
16945 1 18338517563761018246
18185500 45 17689999359037595095
193761 8 18338516326953160615
21040471 1 18410855417278852036
23552423 10 18188491410022727062
23559900 14 18199478658785850550
241688 4 17979071918283589179
2748010 2 18339083678994469628
5084963 1 18202284731478912699

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.72
2.97
2.14
0.59
0.04
0.38
0
-1.3
0
0.68
0
0.04
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.956

>  <PUBCHEM_SHAPE_VOLUME>
107.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
