74201
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.8616   -0.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3493   -1.3144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1958    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.5313   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -1.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    1.0789    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.0791   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.0438   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74201

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.36
10 0.15
11 0.15
12 0.15
2 -0.62
3 0.39
4 -0.15
5 -0.15
6 -0.15
7 0.16
8 0.28
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 6 7 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>
1

>  <PUBCHEM_CONFORMER_ID>
000121D900000002

>  <PUBCHEM_MMFF94_ENERGY>
27.9637

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.269

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 9439403536035201473
18185500 45 9943221736924398937
21040471 1 9222969061643304067
23552423 10 10951757591107213704
29004967 10 9510877302336520892
369184 2 16153422857132699928
5084963 1 8790887380132491334

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
3.18
1.38
0.59
1.8
0.05
0
0.17
0
-0.4
0
-0.02
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
313.699

>  <PUBCHEM_SHAPE_VOLUME>
89

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
