62444
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3797   -0.2131   -0.9793 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    1.9588    0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4662   -1.0202    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.1240    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -0.2028   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    0.7343    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -1.1331    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301   -1.7341   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.6188    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -0.7129    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028    0.5516    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -0.8646   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.5094   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    0.3537   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -1.5811   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.9388    0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212   -0.4695    1.0187 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  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62444

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.37
2 -0.57
4 0.06
6 0.65
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
1 7 hydrophobe

>  <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>
0000F3EC00000022

>  <PUBCHEM_MMFF94_ENERGY>
6.7869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14018837644467982952
18185500 45 18339655489650467510
20651381 22 17418086637881083498
20653085 51 15141259688631382686
21040471 1 16661469853046684475
23552333 60 17629499736989546467
23552449 11 18060132188885998458
24536 1 17559416818548252683
29004967 10 18412547643004490234
5943 1 13996013926100451824

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
2.98
1.44
1
0.21
0.61
0.06
-1.27
0.54
-0.29
-0.13
0
-0.07
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.174

>  <PUBCHEM_SHAPE_VOLUME>
96.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
