1269845
 OpenBabel05082101313D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7423   -0.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403   -1.2084    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.9954   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.1446    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -0.2200   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -0.5052   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.9749   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -2.0046   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    1.7642    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    2.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    1.4248   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1269845

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.38
10 0.37
11 0.15
12 0.15
2 -0.57
3 -0.49
4 -0.54
5 0.5
6 0.62
7 -0.04
8 -0.14
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0013605500000001

>  <PUBCHEM_MMFF94_ENERGY>
11.8945

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340753893397896258
16714656 1 18194124018939091684
18185500 45 18335420132078649890
21040471 1 17834394519009921956
23552423 10 18259991440064807630
241688 4 18409166605989021521
29004967 10 18191587668888730585

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.65
3.06
1.63
0.6
1.82
0.31
0
-1.09
0
-0.62
0
0.05
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
301.421

>  <PUBCHEM_SHAPE_VOLUME>
91.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
