1175
 OpenBabel05082101303D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -0.7342   -2.6384   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    1.2735    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.3382   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -0.9098    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    1.4240   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6867   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.7814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595   -0.5472    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -1.4164    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.2830    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542    0.7189   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    2.3322   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -1.8617    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    2.4390   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -1.2270   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1175

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.62
11 0.69
12 0.69
13 0.37
14 0.37
15 0.37
16 0.37
2 -0.57
3 -0.57
4 -0.54
5 -0.54
6 -0.54
7 -0.49
8 0.22
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
5 4 5 8 9 11 rings
6 6 7 8 9 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
24

>  <PUBCHEM_CONFORMER_ID>
0000049700000001

>  <PUBCHEM_MMFF94_ENERGY>
39.2629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.901

>  <PUBCHEM_SHAPE_FINGERPRINT>
13380535 76 18413386518900367750
14325111 11 18410856529617450369
15775835 57 18334014960465918129
16945 1 18338517559418493734
193761 8 17906172102723675873
20645476 183 17895778251918727206
20871998 184 18128542750120729087
21040471 1 18410573998041653761
23235685 24 18412257303157407693
23402539 116 18270950358337169783
23402655 69 18196918999726609525
23552423 10 17972033905915721388
23559900 14 18343305877878385588
241688 4 16465300086302627515
2748010 2 18337958874372963231
528886 8 18410849932668912241
53812653 166 18342172258796967264
6333449 129 18412542149688499584

>  <PUBCHEM_SHAPE_MULTIPOLES>
209.42
4.17
1.9
0.56
1.4
1.03
0
-1.52
0
-0.85
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.746

>  <PUBCHEM_SHAPE_VOLUME>
110.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
