83655
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.5718    1.1698   -0.0013 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.8836    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -0.1723   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    0.1490   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -1.3704   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007   -1.1843   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.0574    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985    0.7492    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.4852   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -2.3385   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.9915    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735   -0.0248    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    1.3740   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509    1.3670    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606    2.0176   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596    2.0191    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    1.4321    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
83655

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 0.15
11 0.15
2 -0.57
3 -0.05
4 -0.14
5 -0.15
6 -0.15
7 0.59
8 0.18
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000146C700000002

>  <PUBCHEM_MMFF94_ENERGY>
12.9729

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336258037269447793
12897270 3 18412543206282135493
12932764 1 17346308310752917431
14325111 11 18410573985441666432
14390081 3 18413387622548609713
16945 1 18338516459906982886
19973954 147 18410577245190098741
21040471 1 18410575115049720294
23235685 24 18410007767012890592
23402655 69 18269540655993091181
23552423 10 18262521372969863462
2748010 2 18338801108822314478
29004967 10 18334018276222719394
5084963 1 18201441436167403601

>  <PUBCHEM_SHAPE_MULTIPOLES>
183.2
4.31
1.54
0.62
0.12
0
0
-1.04
0
-0.18
0
0.03
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.527

>  <PUBCHEM_SHAPE_VOLUME>
111.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
