20083
 OpenBabel05082101303D

 27 26  0  0  1  0  0  0  0  0999 V2000
    2.7329    0.3081    0.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    1.5363   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    1.1739    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.2799   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    0.2598   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -0.5184    0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8425   -0.1622    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.7525   -0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -1.1249   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.2197    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    2.0787   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    2.1057    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    0.7280    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.3512   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    0.6203   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    0.7643   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.6573   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478   -0.8601    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.6445    1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    0.7231    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093   -2.2986    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.4732   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.4267   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2525   -2.0373   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -1.4099    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2048   -0.6646   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983    0.9213    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  1  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20083

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
57
6
127
20
123
29
122
30
25
65
77
128
16
74
131
95
99
31
42
130
107
126
35
67
18
62
5
111
93
97
114
64
58
12
45
19
39
125
54
94
113
59
86
75
92
110
56
3
133
60
38
24
116
17
44
15
124
13
135
63
118
53
23
84
68
115
34
106
82
40
137
73
8
10
52
32
81
76
109
9
49
101
96
14
72
83
112
41
129
90
61
71
108
117
87
78
69
103
88
132
46
55
105
102
43
48
104
47
100
80
91
79
120
26
134
98
28
11
27
50
121
22
85
136
4
33
66
89
51
21
36
70
2
37
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 9 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00004E7300000039

>  <PUBCHEM_MMFF94_ENERGY>
3.7759

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 8718835297007323463
12932764 1 17561078107482136973
14390081 3 9799688186552737935
177051 138 18343304764611515239
20201158 50 18186803603686691379
20211469 16 18337394842019263438
20645477 70 18189052152727182479
20653085 51 8646479756397270941
20711985 344 17532650118381988565
20828058 19 18271238322898551727
21028194 46 10735871785580595205
23552333 60 18270976754926712673
449060 23 18265061240614271046

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.54
1.59
0.9
3.49
0.15
0
3.11
0.54
-0.49
-0.15
-0.25
-0.09
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.3

>  <PUBCHEM_SHAPE_VOLUME>
118.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
