9873
  -OEChem-04252409503D

 26 25  0     0  0  0  0  0  0999 V2000
   -3.2449   -2.5059   -0.4285 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    1.2825   -1.4455 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.4594   -0.1157 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    0.8203    1.9598 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    1.7186    1.0297 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608    0.9364   -1.8448 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.8756   -1.1610 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -1.5627    0.7834 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -0.7586    2.0104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9629    1.4358    0.6146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717   -0.3068    1.4579 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983   -0.9085   -1.4957 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -2.1800   -0.0959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -0.1118   -1.1649 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020   -0.6101    0.9322 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.0724    0.7799 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792    1.2801   -0.5622 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -0.3651   -1.3709 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983    1.1875   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.7652    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.3432   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.5982    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    0.1901    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -0.9044   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -0.6507   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.0083   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 26  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9873

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.34
17 -0.34
18 -0.34
19 0.68
2 -0.34
20 0.68
21 0.68
22 0.68
23 0.68
24 0.68
25 0.91
26 1.02
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
0000269100000001

> <PUBCHEM_MMFF94_ENERGY>
19.6519

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16917064528930929647
10646746 165 8646501725181636455
10863032 1 18128542574026718952
11578080 2 18265026124856793981
12011746 2 18131633370396137039
12553582 1 18410288125482889595
128620 24 18260265252403052814
13224815 77 17749106681806351019
13464513 79 18189059848976235187
13581323 91 15626220225800971101
14004511 7 9727634999014190103
14223421 5 18128526249299320601
14787075 74 18115028648767209612
15375462 189 18131349700332435014
15788980 27 17095238107652603866
16945 1 18271229565481327516
17349148 13 15213293123520331904
17492 54 17605564464138147646
1813 80 17489599939335419580
192875 21 15357700790379493910
19422 9 18341899541163413002
19862831 5 15719386209709288855
200 152 17312818269129485474
20691752 17 17605542456768004779
21524375 3 11314311659030221857
21731516 1 18188195559779998683
23184049 59 11312063123317893484
23402539 116 16877936135971722326
23557571 272 18041268877342918020
23559900 14 18201997763397351136
2838139 119 16806460274259477460
296302 2 17775847912674229109
3286 77 17022894645445473716
3323516 105 18260831539556651628
465052 167 16988282109755881703
7364860 26 18126001813388290729
83771 10 18334013904193925237

> <PUBCHEM_SHAPE_MULTIPOLES>
417.36
7.17
1.93
1.5
0.77
0.3
0.12
2.28
-0.69
0.52
-0.09
-0.18
-0.12
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.113

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$