6234
 OpenBabel05082101303D

 13 13  0  0  1  0  0  0  0  0999 V2000
   -1.7919    0.0017    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    1.4506   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.0954   -0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -1.4060   -0.2218 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -0.7225    0.4202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9581   -1.1481   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.7289    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -0.8084    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.4043   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3785   -1.9939    0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    1.9924   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -2.4049   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -1.0862    0.1768 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  1  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6234

>  <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>
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>
5

>  <PUBCHEM_CONFORMER_ID>
0000185A00000001

>  <PUBCHEM_MMFF94_ENERGY>
6.9503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17763749784513012078
20096714 4 18338234976361365249
21040471 1 18049721020641016969
29004967 10 18194407697039054483
5943 1 17413626915233368890

>  <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>
243.766

>  <PUBCHEM_SHAPE_VOLUME>
74.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
