101683997
  -OEChem-10101914513D

 37 37  0     1  0  0  0  0  0999 V2000
    1.2393    3.1589   -0.9803 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -0.7148   -1.7598 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821    2.6809   -1.4651 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.7800   -1.5482 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    1.8482    1.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -2.5901    0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -1.1743    0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.3565    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    0.3626    0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -1.9020    0.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -0.0576    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.4075    1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.7088    1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.9272    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.6835    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.9464   -0.1231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3131    0.6290   -0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8682   -3.2533    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    1.3357   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489    2.6692    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -3.2823   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -3.5856   -1.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.9690    1.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3347   -0.9653    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9025    0.6085    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    2.2226    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.1346   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.3285   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -3.5272    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -3.9864    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    3.6914    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    2.1153    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    0.6601   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6210    1.9040    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -3.0561   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618   -3.5960   -2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -3.8262   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101683997

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
181
191
256
81
237
296
268
139
200
82
228
239
225
90
287
297
292
249
233
134
42
24
205
77
12
214
260
61
271
92
219
275
236
40
198
137
223
66
128
125
261
155
95
38
164
295
108
129
192
187
280
216
265
179
286
289
163
182
246
172
99
251
75
245
263
10
240
100
22
298
290
175
300
88
272
32
210
102
96
259
121
71
80
29
189
215
230
144
5
54
253
196
64
209
195
46
91
65
165
284
224
15
114
120
57
53
166
283
288
85
242
211
197
173
178
97
145
106
83
185
43
262
117
170
152
294
202
73
72
199
37
279
212
190
222
141
148
101
217
130
147
109
131
18
270
299
282
115
33
93
140
174
243
7
218
118
158
52
35
112
180
247
107
104
160
167
98
183
79
149
16
269
277
26
59
58
248
266
123
226
78
111
241
122
207
2
68
86
201
186
301
176
203
234
23
159
44
274
273
264
285
276
206
232
11
229
94
132
116
13
27
154
254
231
21
135
60
193
267
162
168
28
55
89
177
62
255
14
119
291
8
56
142
127
169
47
258
113
110
67
157
124
138
235
302
220
19
6
36
146
34
184
238
25
103
143
156
293
194
244
74
45
213
136
51
41
126
30
70
151
188
250
84
63
31
133
171
208
4
153
278
76
252
17
87
257
50
9
105
69
204
227
39
161
49
20
221
48
281
150
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.42
11 0.3
12 0.3
13 0.69
14 0.69
15 0.69
16 0.23
17 0.23
18 0.44
19 0.23
2 -0.23
20 0.23
21 -0.29
22 -0.3
3 -0.23
35 0.15
36 0.15
37 0.15
4 -0.23
5 -0.57
6 -0.57
7 -0.57
8 -0.42
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 hydrophobe
1 22 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 8 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
060F931D00000001

> <PUBCHEM_MMFF94_ENERGY>
32.7772

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18262240057260481628
107951 10 17825120439694735458
12173636 292 18049154763905955021
12617007 42 17912636909046324439
13583140 156 16878485917661000697
14251751 93 17828765384780154628
14508225 48 17765441937456581342
14713325 29 17825956093789608169
15163728 17 18187369860553947388
15210252 30 17609225549863795708
16752209 62 17980194511281852778
167882 2 18409732846414762510
16945 1 18271252616254645410
22907989 373 17614555265223342703
23114952 82 18338233765280990117
2334 1 18198058294776455914
23419403 2 17757318912858936595
23559900 14 18271802381148941858
26353 1 17837776629588036510
2748010 2 18270120265380809698
46194498 28 18264477404862520477
474 4 18262223453201679985
559249 180 18264210395710332000
6287921 2 18333731291420582085
81228 2 17548422501039653346

> <PUBCHEM_SHAPE_MULTIPOLES>
443.97
8.41
5.11
1.65
3.81
2.46
-0.51
-9.2
-4.34
-3.9
-2.54
-0.03
0.03
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.42

> <PUBCHEM_SHAPE_VOLUME>
283.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$