31337
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.9239    1.4849   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757   -2.4052   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659    1.0348   -0.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.0212    1.5299 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9970   -0.1675    1.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -0.0699    1.0409 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.0198   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    1.3679   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -1.1720   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -0.0716   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287    2.2226   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    1.4637   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -1.2102   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.1155   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -0.9913   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590   -0.0817   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    1.6948    0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593   -2.4771    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.8033   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
31337

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
12
14
13
5
16
7
10
8
2
9
11
3
15
4
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
3 -0.68
4 -0.52
5 -0.52
6 0.8
7 0.24
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00007A690000000C

>  <PUBCHEM_MMFF94_ENERGY>
30.781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.78

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18049974767298282789
13024252 1 16159043779707095340
137420 1 15762809252326274566
16945 1 17533469318953126296
21040471 1 18057303166921416397
29004967 10 17976283247526404615
5084963 1 17988367082099887749
5943 1 17035503951518105788
68250623 7 17968646237238716794

>  <PUBCHEM_SHAPE_MULTIPOLES>
171.47
1.92
1.72
1.42
0.64
0.73
0.67
-0.85
-0.15
-0.55
-0.6
-0.05
0.09
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
329.026

>  <PUBCHEM_SHAPE_VOLUME>
103.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
