11588139
  -OEChem-08092309383D

 38 39  0     1  0  0  0  0  0999 V2000
    3.0189   -1.8000   -0.3543 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129   -0.3300    0.9503 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.4247   -0.3420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -0.1034    2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0067   -0.1658   -1.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    0.1256   -1.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -0.3161    0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.4587   -0.9573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -3.1366   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -2.4255    0.4764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0294   -2.2565   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    1.4008    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976    1.3800    0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    0.2362    1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162    0.2049   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375   -3.3762    1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -1.0297   -1.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.0977    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    1.7656    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.8753    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914    2.5421   -1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    3.2776   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -4.0017   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -3.5464    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -1.5811    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -2.8307   -2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -1.9273   -2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    2.3306    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939    1.2720    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.2400    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885    2.2994   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -4.2402    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -2.8782    2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545   -3.7611    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393    1.4477    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    3.4241    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    2.8137   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    4.1386   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 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 16  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11588139

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
230
43
18
346
342
249
104
181
176
16
360
354
123
281
314
183
89
106
339
140
169
284
204
167
177
285
6
100
108
208
295
252
81
19
12
359
109
348
144
60
149
336
264
217
261
263
288
302
367
341
370
96
75
350
99
46
334
163
133
318
214
87
30
178
17
164
84
211
160
175
31
279
121
369
192
267
234
77
165
189
94
146
231
13
126
134
152
190
71
220
103
138
40
283
371
50
265
142
27
117
287
172
268
307
82
326
179
325
198
120
148
358
48
162
224
366
297
7
251
319
51
235
9
102
65
323
347
202
321
8
191
194
29
254
332
112
201
79
245
184
78
270
352
137
105
130
236
53
74
187
196
322
173
101
227
72
62
197
174
276
229
272
226
357
365
315
113
151
246
88
368
129
271
125
258
262
97
98
253
299
278
161
122
277
57
255
22
45
215
15
330
58
240
327
154
324
80
56
228
68
274
90
309
61
313
193
159
210
143
14
292
168
256
166
206
55
128
304
132
335
10
24
186
66
294
28
33
157
244
310
266
158
139
141
343
69
35
349
150
259
41
317
83
207
127
225
44
25
39
301
153
213
219
316
2
306
242
135
47
289
199
36
111
243
328
85
331
212
93
32
195
115
257
26
20
237
118
298
73
218
107
42
340
52
363
23
156
92
362
155
63
21
312
337
351
91
110
54
260
247
203
38
86
200
290
221
95
116
145
303
11
171
356
37
291
136
188
293
67
131
300
280
241
320
119
232
248
361
296
223
34
70
49
275
114
333
222
5
64
59
180
355
185
250
286
305
353
282
344
3
76
273
311
238
209
147
124
269
205
233
338
182
170
364
329
308
4
216
239
345

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.23
10 0.23
11 0.06
12 0.06
13 0.06
14 0.57
15 0.57
17 0.66
18 0.41
19 -0.15
2 -0.1
20 -0.15
21 0.16
22 -0.15
3 -0.19
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.08
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
5 1 2 9 10 11 hydrophobe
5 7 12 13 14 15 rings
6 8 18 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B0D22B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.0095

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749394723783120343
104564 63 17908429056867024262
10708813 3 18343857810016631790
11244481 83 17096106769199283700
11640471 11 18131070432831693059
12422481 6 17907273483094632922
12592029 89 18411141381007901883
12633257 1 17967531233748151314
12788726 201 17402610143651465574
128993 33 17975708495219235492
13583140 156 18186237308397137219
13965767 371 17841971322636420298
14713325 29 17035600855467271116
14840074 17 18263344951067550050
17859628 37 17767414478227310701
192875 21 18202557393446787805
20510252 161 17402896021069900942
20645476 183 18195815299592862564
21304253 335 17056115113631624441
22749437 52 18272366520301680729
23557571 272 15195275439772299239
23558518 356 18122051276741993046
238 59 18337110188798252952
35225 105 17690306092885843658
4409770 3 15319158118758815551
474 4 18412547583054465047
5048184 11 18048315840728800092
5312544 6 18194112139328875455
539174 4 18268690805796187774
81228 2 17043470639332375083

> <PUBCHEM_SHAPE_MULTIPOLES>
427.01
6.5
4.16
1.78
5
0.15
-0.19
1.11
-0.58
-3.89
0.35
0.34
-0.19
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.37

> <PUBCHEM_SHAPE_VOLUME>
253.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
