55027294
  -OEChem-04252409553D

 36 37  0     0  0  0  0  0  0999 V2000
    6.5921   -1.6710    0.6239 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    1.1861    0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.9350   -0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -0.9649    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -2.3958    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    0.7851    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284   -0.5536    0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    2.2939   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8731   -0.0375   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.1596   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2121    1.7125   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.3011   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -3.2122   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    0.3447   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.1315   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452   -1.0433   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    0.5305    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -1.6443   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -0.8575    0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -2.8414    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -2.4683    0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -1.2713    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    2.3053   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.2269    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8905   -0.3453   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.1746    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224    2.9975   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9818    2.7680   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502    2.0239   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -3.1972   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3807   -4.2541   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6798   -2.8193   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    2.2159   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.6608   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556    1.1579    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -2.7270   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55027294

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
5
46
115
8
42
3
104
24
39
49
100
11
37
21
133
72
85
58
119
43
114
122
64
56
30
50
117
124
91
102
23
74
25
129
51
69
48
2
127
110
90
10
9
38
130
135
65
84
87
79
93
12
109
137
83
106
121
52
120
81
32
71
131
98
96
60
55
89
125
7
107
59
54
63
33
113
97
86
16
136
95
103
101
31
15
80
132
111
70
4
34
28
134
108
92
78
27
73
126
105
20
61
6
128
94
77
116
22
14
76
13
112
26
44
17
41
67
88
138
18
19
53
36
47
29
139
118
35
123
99
66
57
40
75
62
82
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.11
10 0.28
11 -0.15
12 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 -0.36
22 0.15
25 0.15
28 0.15
29 0.15
3 -0.36
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.14
5 0.14
6 0.08
7 -0.15
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
6 14 15 16 17 18 19 rings
6 4 6 7 9 11 12 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>
0347A65E00000001

> <PUBCHEM_MMFF94_ENERGY>
58.9098

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18409443696326180492
10670039 82 9295287231595390154
10693767 8 17695050490726070743
10803635 8 17968653822615100949
10835480 77 18410284826510929453
11796584 16 18339359665293093912
12390115 104 8862666845194862627
12555020 224 18409721855994275165
12916748 109 9439395843997044996
13167823 11 18335421278803204458
13911882 115 17845941723896813102
14251751 18 18341330084450823427
14429380 30 18194400215296436055
15196674 1 18409451401207313384
15352361 1 18410294722098728697
15415430 10 18410575102006523918
15880784 105 18341896290490387928
17492 89 18192151714423172859
17857418 61 18410572907146392831
19141452 34 18410297978259439181
20028762 73 18411415095259309642
20261772 1 17989485230049671222
20374829 77 18334294240751387296
20626108 58 18261386793166321824
21250096 35 18342740710593062001
21673915 165 18412263956267542542
221490 88 18263933309340754881
23402539 116 18408319973814912234
23403322 49 18409451405724008705
23559900 14 18339634633347748977
25122255 55 18342184323703213894
26918003 58 18342736278345074496
3004659 81 18040998427842616280
339767 52 18341607109788713119
4214541 1 18409168779479986189
439807 62 18261114140501135459
44062 13 18335139800122383255
4921388 177 16443640094183222569
5104073 3 18272093815701255104
5283173 99 18115581530901298548
559249 180 18334293124608282657
5924683 9 18342738550767688119
59682541 35 18272356574534160314
6431902 208 18337951306678140975
67856867 119 18334861666604498396
7495541 125 17989484156413316312
76465 3 18340205314526294975
88748 71 18263088880400674139
9709674 26 18189341345358924817

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
14.79
2.95
0.81
10.46
1.2
0
8.7
-1.32
-2.61
0.29
-0.01
0.16
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.161

> <PUBCHEM_SHAPE_VOLUME>
227.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$