8868
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.4205   -0.7747    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.5486   -1.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.0644    0.6349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -0.9938    0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.0611    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -0.7504   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    0.1155    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.4984    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    1.3282   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852   -1.9027   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.1840    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -0.2745   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144   -0.0494    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9669    2.1710    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    1.7674    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    1.6859   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.0353   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    1.8289   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    1.0620   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8868

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
34
56
35
21
70
61
44
11
39
55
19
60
65
47
50
66
10
38
24
49
36
28
45
40
18
58
3
27
43
32
57
31
17
12
48
2
29
54
51
33
46
41
23
20
9
64
52
53
59
7
30
4
15
8
63
62
22
42
6
13
69
14
67
16
5
25
68
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.57
3 -0.57
4 0.12
5 0.28
6 0.66
7 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 anion

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000022A400000022

>  <PUBCHEM_MMFF94_ENERGY>
15.5068

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14851888105256442495
12897270 3 11239992339245365697
14128692 85 8574130761660385929
14390081 3 18202283572038248457
15775835 57 17989487407260596849
19973954 147 18337966588340033073
21028194 46 18060424590370234419
21040471 1 18273502272910992590
29004967 10 13984671364158740415
5084963 1 18130239197809456667

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.78
1.35
0.97
0.36
0.41
-0.29
0.9
1.04
-0.21
-0.04
-0.05
-0.08
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
312.74

>  <PUBCHEM_SHAPE_VOLUME>
105.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
