40704
  -OEChem-05052406183D

 73 76  0     1  0  0  0  0  0999 V2000
    3.8220   -2.1756    2.5315 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    0.3721    0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -2.5813   -2.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    2.2893   -1.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4551    0.5601   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.9420    0.0858 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4483    0.5642    0.9335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2366   -0.5062    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3904    0.6127   -0.9470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4285    1.5875    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9879    0.6593    0.4553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1386    0.7268   -1.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    1.2044   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100   -1.7714   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5518   -0.9215    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1843    1.5501    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    1.6717    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    0.4111    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -0.9953    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -2.3299    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.3573   -1.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -0.0289    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2029   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324   -1.3454   -2.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.1016    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.1268   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -0.7669    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    1.2842   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -0.6094    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    0.4162    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    1.9913   -2.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2043    1.4045    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5419    0.4635    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3100    0.5686   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3978    1.7236    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0326    2.5934    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -0.3344    0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.4652   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208   -0.2105   -2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.9268   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684    2.3026   -0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561   -1.6236   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1262   -2.3701   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979   -2.3937    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788   -0.0974    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1631   -1.4991    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3681   -1.5589    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2161    1.1162    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349    2.5474    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    2.1538   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    2.2900    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3114    1.0612    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.8764   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -1.6331   -0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -1.4575    1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6237   -2.7925    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -2.2250   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746   -0.2544   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    0.6267   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -0.3734    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.9826    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -3.4412   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -4.1561   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.9437   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.5223   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    1.8226   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -1.2808    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3868    1.1895   -2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983    2.8901   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    1.7061   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843    1.0143    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    2.4257    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    1.4221    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 23  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 24  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 25  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
40704

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
42
137
113
50
221
145
191
159
111
180
225
92
207
164
223
37
150
139
74
226
117
197
41
28
57
1
115
162
12
211
141
52
32
11
203
129
196
49
122
144
93
224
46
193
214
55
209
212
96
18
17
68
71
161
73
26
156
9
59
29
58
65
14
77
24
103
8
142
134
6
83
69
178
56
48
23
114
34
27
60
80
7
131
147
163
116
158
3
133
62
72
76
165
82
200
89
143
70
19
184
10
157
53
188
128
13
183
85
222
160
182
90
38
25
195
140
132
45
187
126
4
127
173
166
138
171
31
102
30
198
81
208
119
199
108
148
227
20
174
67
35
78
101
91
33
190
36
15
2
99
16
47
179
215
205
64
168
51
107
130
149
120
125
84
40
75
88
124
43
87
201
210
167
175
206
213
219
186
170
154
39
94
176
79
105
98
104
95
152
21
118
86
155
121
66
54
216
220
169
61
204
123
153
22
136
185
110
189
97
217
100
63
44
202
172
192
194
135
177
218
146
112
151
106
181
109

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
17 0.28
18 0.28
19 0.5
2 -0.56
20 0.5
21 0.5
22 0.65
23 0.28
24 0.28
25 -0.14
26 -0.15
27 0.11
28 0.08
29 -0.15
3 -0.56
30 0.08
31 0.28
32 0.28
4 -0.36
5 -0.36
6 -1.01
66 0.15
67 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 8 14 15 hydrophobe
6 25 26 27 28 29 30 rings
6 3 6 20 21 23 24 rings
7 7 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00009F0000000005

> <PUBCHEM_MMFF94_ENERGY>
146.3724

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 17895188948082582496
10319688 140 15984555377524900991
10674148 151 12967127216164108774
11135926 11 18131624574445468351
11315181 36 18335136485077829825
11443803 9 18343014524165612730
11719270 70 18201433649497788515
11963148 33 18201991132306385375
11991303 11 18338799021474204847
12522641 126 18200604579756456430
14118638 360 17489591100761937161
14190465 44 18268985574403996880
14294032 229 17846492600048435369
15131766 46 16590574525127064156
15142383 8 9295290538398097547
15183329 4 11891335331612568899
15301273 46 15357696367069379784
15461852 350 17386011684786411083
15537594 2 16845565397486033861
1577012 14 18340487759960413073
15840311 113 18408603691693434096
15849732 13 15502375621083531955
19377110 9 17703224023604996291
20105231 36 16559038207668819751
20157964 124 17967251979670433184
20567600 234 17894349990366334204
21344244 181 15339130034897164276
21344244 246 16987451819790163126
21781051 124 17846787320989169238
22149856 69 17845664651329860635
22224240 67 18411980269545958144
22956985 138 17697320616737751606
4073 2 18272094851716729347
4325135 7 18413107264891078569
44880568 143 17749949952261043917
45377200 153 14548439385272154509
57359948 33 18267868273016484085
59755656 215 16702023075704613886
6081469 158 14056993911188857760
6371380 46 8430311325518290301

> <PUBCHEM_SHAPE_MULTIPOLES>
636.03
25.62
2.54
2.03
24.42
0.98
-0.98
-9.28
2.92
-2.63
-0.67
-1.38
0.52
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1312.344

> <PUBCHEM_SHAPE_VOLUME>
375.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$