60158624
  -OEChem-04262403283D

 63 65  0     1  0  0  0  0  0999 V2000
    4.1837    2.1309   -1.4663 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    0.4455    1.2109 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.4648    1.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.5047    1.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    0.0430    2.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703   -2.7489    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.5227   -0.0578 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1278    0.1510   -1.8761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.3312   -2.2486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9208   -1.1016   -2.3136 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.8285   -0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1767   -1.6840   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231   -0.5893   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -0.1347   -1.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878   -3.0030   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.0383   -2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5227   -2.3966    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0567    0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.2028   -1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.7916   -0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    2.5869    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9625    0.7569   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    0.7011   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    4.0569   -0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289    3.8523    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -2.9980    3.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    4.5872    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588    0.2113   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8334   -1.0596   -0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4272    1.0301    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7444   -0.6927    1.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761   -1.5115    0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    0.5782    1.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5393   -1.1762    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220   -2.5507   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.0134   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.0475    0.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -1.5997    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348   -0.7741   -2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245    0.8880   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -3.3832   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -2.8697   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670   -3.7763   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -0.7845   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830   -0.1352   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.7410   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    2.0429    2.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    1.7674   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    0.4444   -2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718    1.7944   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.6452   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729    4.2649    2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -2.9182    3.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -2.4273    3.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -4.0532    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    5.5720    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7154   -1.7061   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833    2.0215    0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0185   -2.5037    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2924    1.2246    2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8879   -1.6976    3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0267   -0.3437    3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3314   -1.8620    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 26  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 57  1  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60158624

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
298
194
322
68
135
160
66
38
256
238
277
260
265
101
212
25
199
228
251
174
304
129
281
299
89
78
134
224
55
295
293
178
236
108
127
302
143
182
280
170
20
158
291
177
150
205
227
294
231
85
168
309
317
246
141
76
132
211
43
282
173
54
249
325
163
153
289
120
275
201
63
326
24
193
187
268
96
270
284
117
318
296
233
111
287
156
269
253
147
313
8
44
273
49
232
258
67
314
180
152
312
27
266
217
82
179
245
77
263
241
219
151
323
222
118
136
74
218
83
286
71
202
148
204
28
215
26
230
42
285
243
250
189
185
167
14
164
297
328
300
188
244
267
235
329
39
137
86
79
100
81
221
247
274
166
123
264
334
292
207
159
216
332
331
119
32
276
261
288
203
310
278
327
145
316
10
303
283
52
234
73
133
56
184
36
197
30
240
210
279
154
225
195
107
53
209
198
142
139
239
37
229
103
308
157
3
58
171
113
330
172
252
48
18
72
60
169
175
192
88
324
34
257
254
307
220
115
242
102
301
70
262
126
84
124
248
29
191
40
214
131
305
130
65
33
146
90
13
183
321
61
272
12
138
105
161
206
45
223
75
94
335
271
99
93
190
237
155
31
315
186
106
181
320
140
69
59
22
176
64
213
112
128
333
95
165
306
50
196
144
9
104
122
121
319
98
200
16
5
47
80
87
35
226
109
259
116
17
114
15
46
11
21
4
62
97
6
91
162
51
149
2
255
311
19
208
92
290
57
7
110
23
125
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.11
10 -0.42
11 0.42
13 0.36
14 0.18
17 0.66
18 -0.01
19 0.05
2 1.45
20 0.11
21 -0.15
22 -0.3
23 0.4
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 -0.14
29 -0.15
3 -0.43
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 0.14
4 -0.65
47 0.15
48 0.15
5 -0.65
51 0.15
52 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
7 -0.85
8 0.31
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 12 15 16 hydrophobe
5 8 9 10 19 22 rings
6 18 20 21 24 25 27 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0395F2A000000001

> <PUBCHEM_MMFF94_ENERGY>
77.0978

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
11421498 54 18121223078551720422
12422481 6 17274820195578188329
13782708 43 17821727213387883659
14950920 106 18411138035597727947
21585480 29 17828775268117627611
22033318 11 17772498753818707217
22121540 332 17683261504812828722
249057 25 17060329743986008141
2838139 119 14189290406081387791
437795 51 18187655742578365300
44317340 157 10879720914277552749
6086070 43 18195219184571706989
86090 222 17385724738089853369

> <PUBCHEM_SHAPE_MULTIPOLES>
666.09
16.12
4.57
2.98
36.87
3.88
-0.56
-7.71
-4.59
-8.14
-1.71
0.06
-1.7
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1372.499

> <PUBCHEM_SHAPE_VOLUME>
389.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$