68626101
  -OEChem-04242408253D

 33 34  0     0  0  0  0  0  0999 V2000
   -6.9931    1.2539    0.2581 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    0.0759    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075    0.1953    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2027   -0.7935    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -0.9141    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    0.9343   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    0.0861    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    1.4254   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    0.4365   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    0.2376   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    1.5458   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022    0.7208    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -1.9798    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    0.8410    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879   -1.2780   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2320    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -1.8870   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995   -1.1321   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.8697    0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    1.1599   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.8704    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    2.3193   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7744    0.5441   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -0.6941   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930    1.6737    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2839    2.5049   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -2.0512    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -2.9050   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.9129   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1046    1.9056    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.9094   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -2.9501   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4638   -1.6224   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  3  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68626101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
172
66
100
177
12
171
11
76
2
159
10
161
81
30
166
114
170
145
174
9
43
137
162
23
25
89
175
72
16
158
91
5
97
113
55
149
115
157
132
165
90
21
164
60
173
131
53
160
67
163
13
63
41
167
120
75
33
107
87
102
31
112
134
24
8
50
108
147
153
82
83
128
65
32
135
70
61
85
143
84
155
3
150
6
156
14
169
42
29
68
92
93
7
148
44
168
104
142
140
111
27
45
20
116
118
18
152
80
94
106
144
58
139
62
4
127
119
101
154
48
19
39
74
99
37
69
151
123
129
22
133
125
38
64
146
136
126
26
15
49
47
73
56
17
46
138
117
28
121
110
141
34
59
40
103
130
57
105
78
51
88
122
36
52
96
124
79
35
109
77
71
176
98
54
95
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.29
11 -0.15
12 -0.18
13 0.14
14 -0.15
15 -0.15
16 0.11
17 -0.15
18 -0.15
19 0.15
2 -0.36
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.08
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.14
5 -0.15
6 0.42
7 0.03
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 3 4 5 8 9 11 rings
6 7 14 15 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
041726B500000001

> <PUBCHEM_MMFF94_ENERGY>
52.5739

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18409732858761646147
10595046 47 18338800116864489868
11315181 36 17775007912082742849
11524674 6 16845572028704874231
11719270 70 17775286032384495278
11796584 16 18202567293156611662
12107183 9 17763183540198135248
12236239 1 18409167727254930373
12516196 113 18202281424428292256
12916748 109 7997973491767333081
13167823 11 18410571807750945998
13288520 33 18412544332249213335
13533116 47 18410292497996733594
13914758 101 14476969948281830163
1420 363 16805325491584779609
14251752 14 18411417276690583353
14251764 18 18342460361783642283
14341114 176 18408326587679627636
14461889 52 18193271017534192416
14528608 73 18261675969219574964
14933364 13 18333171661213044989
15183329 4 18342742896636106361
15196674 1 18410574015232397266
17834072 33 18410575114949532500
17844677 252 18410298007796813068
17857418 61 18413106160720538546
19489759 90 16774081757028624769
20281389 69 18410856551741529801
20645477 70 18335420145739180634
21267235 1 18408891715239159018
220451 1 18410299124429657613
22950370 63 18410855485977359772
23035841 295 18408603652051706699
23081809 10 18272650177485833221
23402539 116 18201996643107329485
23522609 53 18194712373477337185
23536379 177 18410575089163930641
23559900 14 18270953657035830297
239999 70 18412266134475370670
29717793 49 18342460331233594300
300161 21 18409725188066171553
3004659 81 18407759223153661522
351380 3 18409162216569478442
4073 2 18041565861699710114
4214541 1 18411699876885428369
4463277 17 18335139795574500573
465052 167 18272936025103202822
5104073 3 18272089434855315931
542803 24 17967813868392495965
559249 180 18413386536744927111
57483677 66 18410572898772736054
59755656 520 17313105250760841395
7495541 125 17917426566528106096
9971528 1 17895193341876720828
999808 66 17895768399986567091

> <PUBCHEM_SHAPE_MULTIPOLES>
370.5
19.5
1.77
0.69
2.23
0.49
0
1.29
0.08
-0.37
-0.1
-0.02
-0.01
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.58

> <PUBCHEM_SHAPE_VOLUME>
216.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$