8109
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.0920   -0.5982    0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    1.0388   -0.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.6329   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -1.4588    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    0.2916    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138    0.2349   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892    1.1246    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.0746   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -1.3224   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -2.0770    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -2.1311   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.0000    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955   -0.2815    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.9064   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0349   -0.3791   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    1.7791   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922    0.5215    0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    1.7432    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.6152    0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8109

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
7
32
29
23
4
5
11
20
26
33
24
28
14
21
30
12
10
6
8
15
13
27
9
16
18
31
2
22
25
17
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
19 0.4
2 -0.68
4 0.28
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001FAD00000007

>  <PUBCHEM_MMFF94_ENERGY>
9.0569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17241349987934140793
12897270 3 16128650860069248861
14390081 3 18341611486587124037
20096714 4 18339640044884540215
21040471 1 18410854369296334302
23235685 24 18410853256815564509
23552449 1 17979631565328220134

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.7
1.35
0.74
0.49
0.17
-0.02
-2.17
-0.02
-0.14
0.03
0
0.03
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
229.797

>  <PUBCHEM_SHAPE_VOLUME>
88.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
