12185
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.1069   -1.3681    0.4120 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    0.5544   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    1.5182    0.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.1529    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104   -1.3593    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.2241   -0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    0.7259   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    0.5790    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.5469   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.6950    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -1.7887   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428   -1.7621    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    0.3699   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.8040   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.1428    0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12185

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
15 0.18
2 -0.43
3 -0.57
4 0.28
6 0.29
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

>  <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>
00002F9900000020

>  <PUBCHEM_MMFF94_ENERGY>
15.3603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18114754758665969854
18185500 45 18115309947370926602
20651381 6 18120941598768306870
23552423 10 18041006179878738591
23552449 11 18272367628587891907
24536 1 16988297455177904239
29004967 10 18131072614859676174
5943 1 13101202802036987276

>  <PUBCHEM_SHAPE_MULTIPOLES>
136.17
2.91
1.57
0.86
0.01
0.18
-0.02
1.49
0.2
-0.09
0.33
-0.19
-0.1
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.825

>  <PUBCHEM_SHAPE_VOLUME>
92.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
