401
 OpenBabel05082101303D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -1.7918    0.0006   -0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.4514    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.0950    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -1.4053    0.2212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917   -0.7224   -0.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9573   -1.1485    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.7291   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -0.8082   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3774   -1.9951   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9305   -1.4035    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    1.9917    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.0851   -0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -2.4043    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
401

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.32
11 0.37
12 0.36
13 0.36
2 -0.57
3 -0.39
4 -0.99
5 0.33
6 0.28
7 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000019100000001

>  <PUBCHEM_MMFF94_ENERGY>
6.9503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17691978063572210966
20096714 4 18269279121747240301
21040471 1 18051133893082709133
29004967 10 18193002508341275627
5943 1 12422875750510305566

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.36
1.78
1.61
0.6
0.16
0.19
-0.02
-0.11
0.07
-0.43
0.1
-0.01
0.05
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
243.771

>  <PUBCHEM_SHAPE_VOLUME>
74.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
