522111
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -0.5786    0.7371   -0.0206 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1417   -0.5969    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.3595   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -0.5678   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.3816   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    0.2246    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.5108    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8625   -0.2857    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497    0.9880   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365    1.0348    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -1.2357    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.1978   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -1.0266   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8049   -1.0163    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.4545    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    0.8363    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.8863   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5299    1.1515    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487    1.1453   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9534   -0.9232   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.9171    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    0.3948    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522111

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
74
101
47
80
44
117
57
30
133
107
18
121
91
48
97
119
77
7
131
126
99
113
58
110
49
100
132
2
118
19
68
115
98
63
87
127
51
105
64
65
130
29
40
114
50
84
111
6
14
81
54
4
85
35
75
8
69
128
55
66
9
72
92
34
37
108
109
129
1
82
52
13
27
88
104
15
61
116
106
28
83
76
5
124
73
41
56
79
96
43
12
59
45
25
53
67
123
95
112
36
125
78
62
94
71
26
39
86
16
38
60
90
122
33
93
70
11
31
22
102
24
103
42
120
17
32
20
21
23
10
46
89

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
5 0.23
7 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 8 hydrophobe
3 1 2 7 hydrophobe
3 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0007F77F00000065

>  <PUBCHEM_MMFF94_ENERGY>
3.0543

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575084668360171
14123238 8 18333169474757822967
17834072 33 18201717417954880189
17834076 25 17988925574098671630
18342897 14 17846779611295577696
190213 19 17967254191362208333
20645477 70 18272091531301094038
20719005 15 18410575089200723779
20767249 13 18040995146081251386
21119208 17 15864070974915269215
21293036 1 11169912783832036590
22485316 2 18413386535911379791
23402539 116 18187639207049078223
42788 4 18410855460138743777

>  <PUBCHEM_SHAPE_MULTIPOLES>
172.34
10.37
0.88
0.64
0.42
0.02
0
-0.43
-0.25
0.11
0
0.02
0
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.383

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
