112172
 OpenBabel05082101313D

 22 22  0  0  1  0  0  0  0  0999 V2000
   -1.8790   -0.7935   -0.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -2.0213   -0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.1928   -0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0021    1.5151   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4582    1.1634   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -0.8114   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.1464   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -0.1363    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    2.2366    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -1.1990    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    0.2077   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    2.2375   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.9632    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    0.6370    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259   -0.2205    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2253   -1.0933    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    1.8432   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    2.9791   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.7414    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201   -0.3340    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -1.8928    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -1.7186    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  6  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  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112172

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.36
10 0.28
2 -0.57
3 0.06
4 0.14
5 -0.28
6 0.49
7 0.09
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
10

>  <PUBCHEM_CONFORMER_ID>
0001B62C00000004

>  <PUBCHEM_MMFF94_ENERGY>
18.6764

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.225

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339073895111794930
12423570 1 9740687241650072764
13380535 76 18123174719536606596
16945 1 18412265046925160391
18185500 45 17690554608336109852
21040471 1 18050852113274337220
23552423 10 18189342277446072630
2748010 2 18197500627685270118
29004967 10 18336552736513850675
5084963 1 17917432059616989590
528862 383 17829892392450793521

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.06
2.1
0.81
0.39
0.52
0.13
-0.59
0.92
-0.82
-0.05
0.03
-0.16
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
391.899

>  <PUBCHEM_SHAPE_VOLUME>
115.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
