65326326
  -OEChem-04232404523D

 36 37  0     0  0  0  0  0  0999 V2000
    1.4259   -3.0772    0.2241 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -0.2824   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    1.9993   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    0.0535    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -0.2301    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990    0.1750    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.1043    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.1728   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -0.2225   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905    0.2166    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -0.3357   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.1033    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.9347    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243   -1.4666    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    0.8630    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889    1.6057   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774   -1.5385   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.3737   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0763    1.8528   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.8431    1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    0.8974    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5041   -0.4899   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3032   -0.1720    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6032   -0.3498   -2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102    0.4334    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.5505   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.2408    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.9054    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2399    1.9671   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759    1.6538    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    2.2893    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -2.4936   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.5016   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164    2.8553   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975    1.4453   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    1.2694    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326326

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
4 -0.14
5 -0.14
6 0.14
7 0.42
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 8 9 10 11 12 rings
6 5 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03E4CCF600000001

> <PUBCHEM_MMFF94_ENERGY>
63.8324

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17833551194320347074
10595046 47 18341611495619904073
11796584 16 14333406761749616798
12107183 9 17407124257912684603
12166972 35 10737290138379861143
12236239 1 18131913754382426359
12403259 415 17603578591218841862
12596602 18 18272373083613193075
12616971 3 18342726399735736150
12730499 353 18260835886148308858
12788726 201 17274830112488474217
13533116 47 18201155456181832875
13631057 29 18125713737342667751
13760787 19 18059850680003496519
13955234 65 18187921721313656906
14528608 73 18343020007952489437
15048467 5 18410855469114105545
17834072 33 18272930535786870967
17844677 252 18335988558447890957
17870717 6 15195289750592961941
17980427 23 16734115720033842902
18222031 100 14476958990918268936
18335252 98 18337677511941452971
19427546 62 18335142041958389034
204376 136 18335138734791451002
20612939 158 18342181042506123766
20645477 70 18338515235957822274
21150785 3 18272360997965450437
220451 1 17703790323754370279
23402539 116 14189569707698794745
23402655 69 18272367611703447902
23532345 1 18408887313008729834
23557571 272 16515968047400876055
29717793 49 17632581513600354652
300161 21 17918267662404779224
3004659 81 17561087952095948870
335352 9 18411143542072978950
4073 2 18187088381788911907
42630746 31 18412544297852883018
474 4 18410294756859556216
542803 24 18272368672491648669
543368 44 18059573649932971217
59682541 52 17774459217621695228
6025842 7 18412826859240288678
621550 34 17968090885082533358
633830 44 18343590616170508614
7495541 125 13045955611569779013
8272917 22 18341050718218866830

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
14.78
2.09
0.99
8.21
1.05
-0.09
-8.5
-1.23
-3.23
0.02
0.84
0.05
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.16

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$