92606
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -1.3917    1.7971    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    0.3193    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -1.0370    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.0229    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886   -1.9553    0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.1030   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513    1.2060    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    0.1144   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992   -1.2342    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011    0.6928   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.1195   -1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094   -1.0863   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.3546    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    0.5314    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773   -0.8548    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -1.5614    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    1.8581   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    1.4589    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.7347    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958   -2.4672   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392    0.7419    0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913    2.1859    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.3741    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360   -0.4654   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.0769   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -0.4124   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088   -1.9162   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    0.5924   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -0.6601   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675   -1.6420   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539   -1.8451    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.5615    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    1.0294    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257    0.7711   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92606

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
11 0.06
12 0.14
13 -0.29
14 -0.3
27 0.15
32 0.15
33 0.15
34 0.15
4 0.14
5 0.14
6 -0.12
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000169BE0000006A

>  <PUBCHEM_MMFF94_ENERGY>
29.3657

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18411135874458979483
11471102 20 18409724058637309895
12346645 44 18272369788908813219
12382932 28 18413109480978366691
12932764 1 18201146698337003101
13221675 6 18343585148560732375
13296908 3 17385718054814836727
13581323 91 14634865353341227971
14144814 61 18413388718081573515
14252887 29 18059586813981054279
14445660 50 18272653458993724195
15219456 202 18113890525293622375
15309172 13 18342175574712361431
15375358 24 18040995142287470083
15375462 189 18409445903849855667
15775835 57 18272368697908096074
16945 1 18410847785174675726
17834072 33 17203038694885720725
17844478 74 17894628141359955431
18186145 218 18341610438514786348
190213 19 17418096533322092715
19050596 39 18408317770206591259
20279233 1 17313096454514863563
20281475 54 18186801404916656147
20559304 39 18338231566473940882
20645477 70 18264473023605780447
21501502 16 18191026711689397217
22485316 2 18408037425291413499
22854114 111 18407755941366013606
23402539 116 18201429329208575092
23557571 272 16732978674470128159
25610 137 18334576845478420629
26918003 58 17894345579714281995
2748010 2 18193544584922216182
449060 62 18408325492668396586
4990 188 17988373627951839294
5104073 3 18336547127624082121
5374978 207 18335979783771520753
57812782 119 15719384044866449551
633830 44 18343586273684019140
7364860 26 18270678663148977118
74978 22 9727340355525221156

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.57
1.59
1
4.82
0.26
-0.25
-1.09
0.97
-0.54
0.24
-0.33
0.01
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
561.295

>  <PUBCHEM_SHAPE_VOLUME>
166.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
