8095
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.6139    0.5319   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.7940   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8760   -1.4536    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    1.7279   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    1.3884    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -0.3871    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.6348   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887   -0.4716   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -0.4951    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024    2.2347    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.3802   -0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    2.3250    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.7860    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.0708    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.6873    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552   -2.3527    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272   -2.1135   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -1.3861   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.1810   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    0.1586    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -1.5142    0.2320 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  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  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
  8  9  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>
8095

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
56
7
50
52
46
60
66
48
42
49
6
33
26
47
44
28
36
64
16
55
62
30
65
25
37
31
40
35
29
21
43
32
41
61
57
34
39
54
45
9
63
13
59
5
20
8
19
2
58
4
1
15
18
38
23
12
51
10
14
24
11
53
17
22

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
2 -0.43
3 -0.57
4 0.28
5 0.28
6 0.28
8 0.66
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00001F9F00000038

>  <PUBCHEM_MMFF94_ENERGY>
24.5617

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18408885118364603650
20201158 50 18408600396234563050
20651381 32 18335129917339227783
20651381 6 18411138017695269354
20711978 78 18270950353678147020
21040471 1 17329710332465621440
23552333 60 18271252723718355424
23552423 10 18191870239203459901
23552449 11 17703221944329245169
241688 4 18193839232568885474
29004967 10 18189617326866969313
66348 1 17473259259141890530

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.82
1.86
0.7
1.07
0.22
-0.04
-1.87
0.07
-0.74
-0.04
-0.08
0.07
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
305.422

>  <PUBCHEM_SHAPE_VOLUME>
107.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
