5960
 OpenBabel05082101303D

 16 15  0  0  1  0  0  0  0  0999 V2000
   -2.7867   -0.1333   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950    0.1007   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -1.4554    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -1.1275    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    1.5054    1.0589 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    0.9483   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7425    0.7219   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -0.3447   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.2153   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    1.6349   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    1.6858   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666    0.2830   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664    1.7505    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    2.3765    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -0.9684   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -0.4905    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5960

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
12
4
3
2
9
5
11
7
6
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
000017480000000C

>  <PUBCHEM_MMFF94_ENERGY>
17.2834

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.778

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18190465050226249294
15310529 11 16515676732500758215
16714656 1 18411419509609178190
18185500 45 18333449863081557390
21040471 1 18336263440259158767
23552333 60 18186794747405786450
23552423 10 18116153255598986022
24536 1 17842828937268075876
29004967 10 17312827073553985801

>  <PUBCHEM_SHAPE_MULTIPOLES>
156.76
3.05
1.31
0.83
0.41
0.02
-0.07
0.4
0.22
-0.2
-0.22
0.02
-0.22
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
303.645

>  <PUBCHEM_SHAPE_VOLUME>
93.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
