11531745
  -OEChem-04242416073D

 38 39  0     1  0  0  0  0  0999 V2000
    4.8334    2.6414   -0.9964 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -3.0288    0.8396 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759   -2.4101   -0.7743 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.5037    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965    1.3718    1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0381   -2.1048    0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -1.9465    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    0.8751   -0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5261   -0.8639   -1.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    0.7793   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2609   -0.6714   -1.0056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8700    1.0445    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956    1.0358   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.3482    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126    0.8234   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769    1.4011    1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2768   -1.6207    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.9805   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    1.5584    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682    0.5344    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    0.8652   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2587   -0.7660    0.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4207   -0.1347   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1439   -1.7657    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251   -1.4502   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2130    1.4718   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971    1.0276    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -0.9475   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    0.6216   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650    0.5403   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    1.5800    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.8276   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212    1.8445    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -0.6502   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -1.8407   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286   -1.0254    1.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    0.0923   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0518   -2.7240    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 17  1  0  0  0  0
 11 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11531745

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 0.06
11 0.33
12 0.57
13 0.12
14 0.08
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.19
20 0.08
21 0.11
22 -0.15
23 -0.15
24 0.19
25 0.19
29 0.37
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.36
35 0.36
36 0.15
37 0.15
38 0.5
4 -0.17
5 -0.57
6 -0.65
7 -0.57
8 -0.55
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 6 7 17 anion
6 13 14 15 16 18 19 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AFF5E100000002

> <PUBCHEM_MMFF94_ENERGY>
67.2808

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 10807934894968305175
10693767 8 18196948686930884926
117089 54 17842853126867916022
11796584 16 18341334379381046557
12107183 9 17979358551484939257
12236239 1 18130791118846433752
12596602 18 17561359561326656322
13167823 11 18412262830727518220
13533116 47 18342454880493119888
1361 2 17968382337753432708
13955234 65 17843675801703573496
14123256 34 18202007599094277878
14461889 52 18265327486206662912
15183329 4 18113894949268270659
15250474 111 18410569565667501363
15348495 7 11887669610963457797
15537594 2 18130223877592611847
15799311 1 18338816549504063139
17349148 13 17132117965558481829
17844677 252 18334017151068674676
17857418 61 18412539890683407963
18222031 100 17894908525151742004
20028762 73 18059569161919442430
20281389 69 9943532916538422613
20567600 247 18411414007835277602
21033648 29 14405188331061269185
21641784 216 14490464232350096527
220451 1 18412270532026139449
22950370 63 18341897376558411904
23522609 53 17914644802126521345
23559900 14 18337102497250888641
25122255 55 18411707599363305183
2748736 6 11819264564778315839
2838139 119 9439139623834217059
2916195 48 10303814289558146901
3004659 81 18408319961119719626
33382 64 18410295821752775075
34797466 226 17603587473438427077
397830 11 11311764138081524477
4340502 62 18339918329455138432
46194498 28 17822005450001523068
465052 167 18060139834334077868
5104073 3 17561084695904084081
54039377 194 18130230351190164654
59755656 520 18120929513527362981
6437827 68 18410856581252373863
7970288 3 17979074878213277970
8863177 126 18272086162264633723
960060 61 17894632535079882932

> <PUBCHEM_SHAPE_MULTIPOLES>
472.44
17.02
2.71
1.29
11.83
1.32
-0.01
9.04
-4.33
-2.67
0.24
0.6
-0.25
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
996.888

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$