528699
 OpenBabel05082101313D

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.9680   -1.6045    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -1.9897   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.4333    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    1.4893   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.7003   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -0.8699   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546    0.5263    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    0.5226   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282   -0.6236    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.4160   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    2.1287   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    2.1388    0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.4075    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -0.2606    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    1.4935    1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    1.4901   -1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -0.2636   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.4000   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.0516   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    2.0550    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.7455    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -1.1996    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528699

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
10 0.14
2 -0.57
22 0.45
3 0.06
4 0.14
5 -0.28
6 0.49
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
3 3 7 8 hydrophobe
5 3 4 5 6 9 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>
8

>  <PUBCHEM_CONFORMER_ID>
0008113B00000001

>  <PUBCHEM_MMFF94_ENERGY>
18.2175

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8139845839352388552
16945 1 18410573981125801509
20653085 51 17534943871895105548
21040471 1 18338516335421626501
21922407 69 16226328226022341465
23211744 41 17558814320588646192
23235685 24 18336265643619949916
23552423 10 18260553294479951494
241688 4 17181937644676765336
2748010 2 18412545422400825286
29004967 10 16199889318276708780
5084963 1 17986407773911932392

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.96
1.78
0.93
0.74
0.62
0
-0.71
0
0.5
0
-0.69
-0.2
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.33

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
