8087
 OpenBabel05082101303D

 23 22  0  0  1  0  0  0  0  0999 V2000
    0.0012   -0.0934    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5366    0.6114   -0.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    0.6122    0.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3786   -0.2044   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3784   -0.2045    0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1659    0.7080   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    0.7070    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.0682    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.0681   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700   -0.8474   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777   -0.8495    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765    1.3378   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    1.3750    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765    1.3369    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.3750   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -1.6817    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.7360    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.4491    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.6616   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -1.7531   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -0.4517   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000    0.0179   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    1.1691   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  6  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  1  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8087

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
9
28
30
32
14
23
29
11
21
20
2
26
6
33
31
5
13
22
16
24
18
3
17
15
4
19
8
10
27
7
25
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.68
22 0.4
23 0.4
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>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00001F9700000009

>  <PUBCHEM_MMFF94_ENERGY>
13.5195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18411414012098563925
12932741 1 18407761443076662509
12932764 1 18411139138423244710
14325111 11 18411135839888218470
20201158 50 18412544301477846314
20279233 1 18410856563934984227
20645477 70 17988641831216069350
29004967 10 18272936024654666712
3248919 1 18410859858174835296

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
6.12
1.06
0.87
0
0.16
0
0.26
0
0
0
0
0.19
0.81

>  <PUBCHEM_SHAPE_SELFOVERLAP>
301.071

>  <PUBCHEM_SHAPE_VOLUME>
109.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
