108765
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.0997    0.1551    1.2969 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.2107   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.1430   -0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626   -0.7181    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    0.2963    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    1.5045    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -2.1862    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696    1.1424   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    0.1233   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.2497   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    2.5168    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -2.5677   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -2.5255    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -2.6356    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    1.6976   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -1.1984   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -1.6199   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -1.9397    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  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>
108765

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.2
10 0.06
11 0.15
15 0.15
2 -0.28
3 -0.57
4 -0.04
5 0.05
6 -0.15
7 0.18
8 -0.01
9 0.65

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 4 5 6 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>
0001A8DD0000000F

>  <PUBCHEM_MMFF94_ENERGY>
9.6389

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18411975841070620570
12897270 3 18339929336965434772
15775835 57 17530964640250146660
16945 1 18340200898862240257
20201158 50 17988642939576094158
20653085 51 18114754723952783944
21040471 1 18266158583430905065
23552423 10 18336260146035346306
2748010 2 17474373051688497363
29004967 10 15985096410175696712
369184 2 10519695627659407461
5084963 1 18200306598407257145

>  <PUBCHEM_SHAPE_MULTIPOLES>
197.91
3.92
1.8
0.94
1.65
0.72
-0.23
-0.35
1.13
-0.48
0.1
0.28
-0.06
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
389.11

>  <PUBCHEM_SHAPE_VOLUME>
120.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
