146152615
  -OEChem-06142410153D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0090   -1.2666   -2.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.1422    1.5851 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.6117    1.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    1.1565    1.7836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    1.1938    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -1.1832   -0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    1.2184    1.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    0.2622    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -1.1999    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.6447   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -1.8044   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    0.5122    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -1.6199    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.8860    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    0.9273   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -0.6660   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.1279   -0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698    0.4767    0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    0.5953   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    1.3642   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3590    1.2652   -1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5923    1.6356    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7873   -1.7457    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.3581    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.0319   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    1.6806   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495   -1.6872   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463   -2.8763   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    1.1235    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -0.5238    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.3690   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    0.3670   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    1.7402   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0825    1.5650   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    2.2336    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 21  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152615

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
174
295
130
43
284
27
343
255
332
66
53
199
26
96
68
277
315
155
184
196
46
194
42
124
64
294
93
123
54
143
247
309
14
201
55
65
161
265
25
80
318
275
110
173
222
279
106
140
85
5
69
113
356
264
259
316
10
238
41
115
341
131
167
346
197
88
76
320
121
11
61
269
267
221
234
225
339
29
60
290
171
333
150
38
22
134
249
198
16
74
186
168
207
231
336
15
111
89
116
271
32
227
56
273
166
298
230
62
242
3
31
223
344
175
49
301
345
120
289
142
112
218
287
20
21
154
200
52
304
162
34
126
67
263
147
19
360
268
239
302
211
236
351
90
86
79
241
33
214
306
70
288
172
135
357
188
220
192
224
237
98
312
342
128
4
181
114
189
95
178
278
92
170
337
325
176
251
177
322
210
310
118
107
47
359
257
270
185
163
137
101
157
246
30
276
73
213
75
35
244
243
149
245
160
104
253
72
296
217
348
193
179
145
293
144
283
50
285
180
347
28
358
165
139
299
84
317
323
129
226
349
103
209
109
102
81
282
138
256
100
303
202
331
91
321
319
328
326
353
281
274
314
105
262
350
132
206
313
216
235
97
229
48
159
136
63
272
141
300
169
156
324
187
40
228
77
232
153
13
45
204
87
260
57
205
195
311
9
340
99
151
297
17
338
71
354
127
191
190
23
39
248
7
307
308
261
36
125
355
94
82
158
58
6
117
250
24
286
148
18
305
182
258
266
183
108
37
2
133
12
254
233
327
119
44
51
122
203
240
212
59
219
164
146
78
335
83
291
8
252
152
329
292
330
215
352
208
334
280

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.12
10 0.09
11 0.3
12 0.2
13 0.71
14 -0.05
15 -0.2
16 0.12
18 0.3
19 -0.15
2 -0.08
20 -0.15
21 -0.18
22 0.16
3 -0.57
31 0.37
32 0.15
33 0.15
34 0.18
35 0.15
4 -0.21
5 -0.21
6 -0.73
7 -0.57
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 3 acceptor
1 6 donor
1 7 acceptor
5 2 14 16 17 18 rings
6 7 17 18 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B61CA700000001

> <PUBCHEM_MMFF94_ENERGY>
33.833

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.523

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489874833920709097
10498660 4 18413110567166892105
10591671 39 18410859901773387363
10670039 82 18341624672385078000
10692045 39 13912602702713206137
10693767 8 15338296549660224572
11128504 68 17561080285520867597
11961588 58 18412537713541268475
12403259 118 16878238553378039655
12403259 327 14490484083741620027
12596602 18 17168714158085665648
12670546 177 16056884641018250084
12730499 353 17704081706461321902
13551218 46 11241963772574630745
13668630 136 13110973024044536564
13673619 4 13326567467658343667
13685833 64 9871748000872584125
13782708 43 12751223819264147541
14251764 30 12607397806814334973
14347424 109 8574418860294793031
14528608 73 17917707985823144625
14931854 50 18059861648933570384
15188451 53 13046241519364592369
15238133 3 16226055470034814679
15475509 84 14490186085762316607
15575132 122 18059574634245561293
16994733 274 18041555820821208065
17492 54 18343862208590722441
19784866 140 13326858820347905771
1979834 28 12685091432689050529
200 152 14189312456142629930
20567600 254 18409449193557271442
21344244 181 13326574094091814572
21521239 73 16343708725019120052
21637258 2 12175616270524057129
21859007 373 11891593729899537463
22122407 14 16878238522986786669
221357 26 16774080665426774696
23503953 91 14779557798101675377
23559900 14 17846210124687165217
23590187 49 18407759239964324067
2748736 6 18186799163049522021
2767999 5 18334010592901020013
2838139 119 18202005404038877032
3004659 81 12679461993020154170
312425 54 13984664763068904577
3472631 163 18336828683862441796
351380 3 10519990352531215412
4028521 119 18272655661805557978
465052 167 11023815219895270073
5207 217 18413384350711841047
53794403 172 18196649820608699641
56633871 153 7925910387904050009
59755656 520 18261385671905934215
7970288 3 11455893555036132061
8863177 126 12031205356791322829

> <PUBCHEM_SHAPE_MULTIPOLES>
432.68
15.97
1.93
1.79
17.71
0.72
-0.53
-12.22
-5.05
-0.15
0.11
-0.65
0.02
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.384

> <PUBCHEM_SHAPE_VOLUME>
249.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
