31229
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2364    0.0005   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -0.0010   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    0.0002   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    1.2080   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -1.2079   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    1.2077    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.2082    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.0004    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    0.0007    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    0.0004    1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    2.1533   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -2.1529   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    2.1481    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -2.1489    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -0.0006    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.9176    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806    0.0009    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.9174    1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31229

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
15
13
10
3
2
9
7
16
12
8
5
4
11
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 0.06
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.08
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000079FD0000000F

>  <PUBCHEM_MMFF94_ENERGY>
41.684

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342172306199635521
12423570 1 12244626997218304311
12932764 1 17603298241760906860
13024252 1 14995999930631407493
16945 1 18410581682049330807
20645464 45 17918275341938160366
20871998 184 18272094958389434647
21040471 1 18266748974062333621
23235685 24 18342455894284658805
23552423 10 17825110556420832837
2748010 2 18049176466628461277
29004967 10 16559040380252383958
369184 2 18411694387647847955
5084963 1 17846495962970320163

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.08
1.22
0.94
1.91
0
-0.21
0
-0.48
-0.82
0.05
0.34
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.715

>  <PUBCHEM_SHAPE_VOLUME>
110

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
