7794
 OpenBabel05082101303D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -4.0794    1.4603    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554   -0.8322    0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4395    0.0600   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.2381    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.3912   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471   -2.3162    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.6768    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.3345   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.0568   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2489    1.3019   -0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -1.1127   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -0.6899    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0568   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023    1.1152    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5395   -0.0719    1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.2883    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.0017   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -0.5419   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -2.6904    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -2.9207    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -2.4900   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.7370    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    1.7777   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    2.3360   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    1.0879    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    1.2309   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.5442    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742   -1.2074   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -1.7165   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7794

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
22 0.15
23 0.06
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001E7200000036

>  <PUBCHEM_MMFF94_ENERGY>
12.6184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.337

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18271528611121896847
10922049 32 18336551530076608883
12500047 106 18341609360620426158
12932764 1 17703226355329242794
14325111 11 18410290328436985586
15775835 57 18187362121043718585
177051 138 10303815388832423600
17834072 14 12535337974565605323
17834072 32 18116708526531125957
18186145 218 17821725031475515814
190213 19 17095241423277549053
200 152 10879992441350298497
20211469 26 11527951148873099144
20279233 1 18060415859081685714
20645477 56 18408884074487298537
20645477 70 18059861636549542886
20653085 51 18334297586688893793
20671657 53 13830126196065698491
20711983 171 18412824698507267844
20871999 31 18269552895868857335
23402655 69 18409452514131500332
23557571 272 18268160918796338772
23559900 14 18272368677403716682
3248919 1 18263911280474469122
6430166 295 18337103467137628264
93112 12 18340204193260294828
9882013 296 11530773590963445616

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.06
1.76
0.77
2.17
0.64
-0.01
-3.38
1.09
-0.81
0.04
-0.02
-0.02
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.139

>  <PUBCHEM_SHAPE_VOLUME>
140.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
