1639
 OpenBabel05082101303D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0925    1.0400    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.1438    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    0.6849   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    0.1171   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177   -0.0524    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -0.6458   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    2.0228    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.2725   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921   -0.6741    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    1.0340    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1639

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.3
10 0.4
2 -0.57
3 -0.71
4 -0.88
5 0.27
6 0.37
7 0.27
8 0.15
9 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 4 donor
4 1 2 4 5 cation
5 1 2 3 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000066700000001

>  <PUBCHEM_MMFF94_ENERGY>
2.2537

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.34

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222645809435257219
20096714 4 18339361975700740297
21015797 1 9293841377898897514
21040471 1 18338517555086642144
29004967 10 18261399918433014411
5943 1 17054468091988078018

>  <PUBCHEM_SHAPE_MULTIPOLES>
103.55
1.91
1.07
0.55
0.65
0.02
0
-0.04
0
-0.22
0
-0.01
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
212.375

>  <PUBCHEM_SHAPE_VOLUME>
60.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
