521348
 OpenBabel05082101313D

 22 21  0  0  1  0  0  0  0  0999 V2000
   -0.9359    2.1290    0.5885 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041   -1.3359    0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270    0.5954    0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4278    0.9047   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.2217   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   -0.3085   -0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -0.5549   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121   -1.2083    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.0260    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    1.5257   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.5095    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.3113   -1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -1.1690   -1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    0.0488   -0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -0.8799   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -1.1662   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.3187   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -1.9891    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -1.7090    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -0.6424    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    2.6846   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454   -0.7331    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  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
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
521348

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.68
21 0.18
22 0.4
3 0.23
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 2 donor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0007F4840000000D

>  <PUBCHEM_MMFF94_ENERGY>
8.5331

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 10735882780633757767
20653091 64 17555733557684837775
20711985 344 18127711360358188309
21040471 1 17697043530837159324
22082395 3 18409728452478491921
23552333 60 18410576227430484288
23552423 10 18334018323541453044
23552449 11 17915728976055771665
29004967 10 18266739267040664104

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.62
3.58
1.83
0.95
1.2
0.79
0.01
-1.55
0.3
-0.91
0.47
0
-0.13
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.365

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
