71053327
  -OEChem-05102419353D

 35 36  0     0  0  0  0  0  0999 V2000
    0.0250    0.7574    2.5577 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.9977   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.4040   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -1.4429   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099   -0.8119    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932   -0.4939   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4373   -1.4114   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    0.9311   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910    0.2484    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.9440    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -2.7793   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463    1.6216    0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    1.6128   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -2.3119    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -3.2296    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3195    2.9940    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    2.9854   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6833    3.6760   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -0.2557   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756    0.5639   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -1.5903    0.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -2.4000   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974   -0.9722    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818   -1.7608   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    1.2013    0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971   -0.0646    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499    0.4130   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -0.2433    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -3.5066   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    1.0924   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -2.6625    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -4.2945    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399    3.5502    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570    3.5163   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066    4.7446   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  4  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 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71053327

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.15
11 -0.15
12 0.11
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.36
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.28
7 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
1 9 hydrophobe
6 6 7 10 11 14 15 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043C300F00000001

> <PUBCHEM_MMFF94_ENERGY>
52.8211

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17688332478399286773
104564 63 18055916485259055366
11582403 64 15478422962067472784
12035759 4 18121245120059548756
13004483 165 18120364359274101739
13052359 8 16895388387349680831
13132413 78 18272360997242776356
13134695 92 18199732696703891141
13294875 104 17986667288636735697
13878862 14 18335685149875027573
13965767 371 17828457482996610221
14790565 3 18265618869367528444
14817 1 15300625983357926336
14955137 171 18338518650767870826
16945 1 15958642538700908860
17093844 170 17473819525131453797
17357779 13 17910090444368833367
18785283 64 18189339133466539419
20465049 17 18124340421285326231
20600515 1 18270683060731427079
20671657 1 18269554000139565559
21041028 32 18266455417200123175
21330990 113 18198314387050283408
21524375 3 17838338840870412183
2255824 54 18339078310570595647
23419403 2 17412141449238557392
23559900 14 18410283740780579995
2803657 2 17702408245758621169
350125 39 17832140902409545198
5895379 119 15051470305412091611
6442390 28 17472716087739805251
81228 2 17833557799108895698
84936 182 18054225702969300709

> <PUBCHEM_SHAPE_MULTIPOLES>
370.5
5.53
4.43
1.48
11.9
1.9
-0.9
-2.85
-0.02
-3.54
0.72
-0.3
0.88
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.176

> <PUBCHEM_SHAPE_VOLUME>
217.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$