61592
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.6611    0.4031   -0.1673 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    0.3956   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -1.3589    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -1.5843   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451   -1.3634   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -0.8722    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    1.4489    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.6559   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196    0.2753    0.5396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -2.6536   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.2666   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2691   -1.7390    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -1.9059   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.1380    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.7134    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    3.3755    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    3.1621   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    2.4197   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -0.3196   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7487    1.2764    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.1789    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  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
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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>
61592

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
82
104
87
66
49
93
47
17
3
103
106
41
88
6
4
77
71
89
48
85
69
65
39
33
99
37
101
14
42
27
105
67
34
73
62
98
59
2
38
15
90
78
79
13
83
10
70
53
43
86
25
81
7
64
52
102
54
80
8
29
96
20
94
22
31
60
16
18
84
19
74
91
26
92
23
24
100
40
95
58
35
57
97
5
44
68
61
21
36
9
56
76
51
32
72
63
30
55
46
11
50
45
75
12
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
4 0.06
5 0.23
6 0.66
7 0.28
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 9 hydrophobe

>  <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>
0000F09800000068

>  <PUBCHEM_MMFF94_ENERGY>
29.696

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
17834069 17 17905643186291373817
18185500 45 18411695508497194638
20606313 2 18339358540412816269
21040471 1 17982171419960949837
241688 4 17550404942047733323
2748010 2 17693654814419710583
5084963 1 17695351764656846832
528862 383 18410012182355406529
66348 1 18412266150985281245

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.22
2.46
0.84
3.01
1.06
-0.03
0.43
-0.78
-1.1
0.23
-0.09
-0.13
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
310.708

>  <PUBCHEM_SHAPE_VOLUME>
117.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
