69859161
  -OEChem-04192415573D

 33 34  0     0  0  0  0  0  0999 V2000
    6.4127    0.6705    0.8086 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.0563   -0.8875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -1.3080    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955   -0.3731    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712    1.0884   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -0.6536   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.6804   -0.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3913   -1.3653   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    0.9651    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.8372   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    0.1625    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116   -1.5798    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.1718    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    2.5282   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    1.8393    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7068    0.0367   -0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -1.0010    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    1.3750   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000   -2.3208    0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -1.0289    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.3930   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477   -1.7358   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.3398    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356   -1.8771   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -2.6209    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -1.9077    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3695    2.9864    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    2.6341   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    3.1060   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5216    2.8813    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.3245   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -0.6302    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499    2.0555   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  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 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  2  3  0  0  0
  8 22  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69859161

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
34
71
101
110
107
122
6
92
57
79
17
87
65
142
26
24
19
97
119
23
43
54
96
11
64
131
21
35
81
103
3
59
63
8
47
83
2
41
139
104
141
100
31
36
132
77
22
4
14
30
95
49
5
130
112
52
80
116
78
114
113
37
74
55
61
46
136
137
28
72
66
108
12
75
68
90
117
60
124
84
128
89
39
118
121
32
123
102
13
138
91
67
134
126
20
50
70
33
86
25
29
133
140
82
129
94
88
9
58
120
105
125
38
135
10
44
56
62
93
99
69
40
42
111
85
98
48
73
76
109
106
15
127
115
53
7
16
45
18
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 -0.07
18 -0.15
2 -0.16
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 4 9 10 15 16 18 rings
6 5 6 7 11 12 13 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0429F75900000001

> <PUBCHEM_MMFF94_ENERGY>
47.8343

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342172276472825423
11089746 13 18409725179671318374
11128504 68 13542459882105889938
117890 112 18411418397207321746
12107183 9 17905042556263142035
12507557 5 18334297582731516801
12596602 18 16878229761226745561
12633257 1 17531240708116161170
13103583 49 12685099138292402261
13167372 99 18411418367211258976
13288520 33 9151170961567258859
13551218 46 8718828687327136881
13785724 45 17906449923153560794
14123255 352 18410577292592806221
14251764 38 18339648849699924537
14350574 20 10087922982226037642
14528608 73 18343585161271574109
14576447 43 9727641605290933398
15188451 53 16081942576015054443
15196674 1 18410296908638164893
15238133 3 18259992595822441148
15348495 7 16805612507016639272
19489759 90 18409728469827315755
20157964 124 18411981330366223223
20281475 54 8646771071371085431
20300324 65 18130786746859344019
20511986 3 18342160155547290083
20645477 70 10735886066805771028
20715895 44 18266742385667378265
21054139 6 10519987059029953100
21150785 3 10303811021689434642
21315763 191 8070026692254209715
21315764 268 18187641388687301525
22950370 63 8934998179152957127
23035841 295 8718829798968896176
23402539 116 18341607118800615111
235170 7 14764354786447899761
23559900 14 18129105532702625830
245318 6 17607261040397320196
2767999 5 18273213101389849889
2838139 119 18412259545410093037
3268164 11 15051740746449058811
33382 64 8935001485934624125
3472631 163 18198627627985039749
34797466 226 16702305689037750165
351380 180 18409449167866510953
351380 3 10809344446709336936
4325135 7 18131347527669697439
441001 317 18413389822236386739
465052 167 11314027955113067538
5104073 3 18041000665066917130
6328613 192 18115038501860218852
90127 26 18337687363678460506
9841814 1 14129061456476029174
9971528 1 18261398797673760966
9981440 41 18408046200057890659

> <PUBCHEM_SHAPE_MULTIPOLES>
370.5
16.48
2.03
0.9
2.61
0.73
-0.05
6.46
-1.47
-0.45
0.04
-0.02
0.04
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.659

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$