8117
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0006    0.0041   -0.9454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    0.4192   -0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -0.4185   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.9667   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.9677   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.2696    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920    0.2639    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -1.6216   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.6109    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.6283   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.6076    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839    0.4219    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588   -1.0230    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.4331    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.0132    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.0774   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -1.0729   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8117

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
18
15
1
19
3
13
2
10
9
5
14
17
16
8
12
7
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
16 0.4
17 0.4
2 -0.68
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 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>
00001FB500000012

>  <PUBCHEM_MMFF94_ENERGY>
17.2696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15698008465043619856
14390081 3 11959740347464128659
16714656 1 13190337976275257827
20096714 4 16343707676561757192
20651381 17 15626219104598229067
21040471 1 17988651829936519279
24536 1 18047738575464218960
29004967 10 14779265319297588872
5084963 1 17988925595536604481
5460574 1 9295292737400078427

>  <PUBCHEM_SHAPE_MULTIPOLES>
126.45
3.25
0.94
0.86
0
0
-0.04
0
-0.37
0
0.04
0
0
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
223.839

>  <PUBCHEM_SHAPE_VOLUME>
82.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
