46861536
  -OEChem-12141116353D

 46 47  0     1  0  0  0  0  0999 V2000
    0.6897    1.7225    0.8682 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.1220    1.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -2.6051   -1.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.3252   -2.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -1.5814   -0.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    1.1461    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.3298   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674    0.6674    0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5470    0.3702   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    0.8558    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    1.4202   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.8739    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.7641    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    0.8251   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.4149    1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218    1.6878   -1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.3384   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8514   -0.0745    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -2.9762   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5899   -0.1112    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.4163    2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -3.1591   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    1.0987    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874    2.2008    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322   -0.7168    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.7738   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.7992    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    0.2626    0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    1.8993    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -0.1413   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739   -0.1328   -2.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.4010   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233    2.1044   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2413    1.4122   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -1.1932   -1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    0.3090   -1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -0.4354    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -3.4724   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544   -3.4044    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6066   -0.4957    0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9325   -0.2216    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.4348    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    0.0299    3.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575   -4.2219   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -2.6488    0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -2.7186   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 46  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861536

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
360
218
283
140
403
270
303
247
361
75
83
219
174
202
364
91
322
100
400
89
295
112
371
320
357
352
37
248
208
300
104
285
62
93
205
209
191
246
382
72
341
378
185
393
220
90
235
365
304
282
281
166
173
384
289
269
275
158
69
5
345
381
107
290
193
356
125
348
375
243
359
233
346
11
273
252
178
206
298
76
293
136
36
338
342
379
17
315
96
221
305
23
278
239
249
186
52
30
222
306
287
154
274
34
101
18
58
264
377
124
245
337
29
197
61
213
56
188
319
362
292
155
102
32
184
232
66
141
313
266
395
127
263
207
164
333
47
376
97
250
131
137
181
349
195
152
20
339
12
120
332
262
394
49
106
160
256
9
168
44
335
261
183
33
78
165
110
398
48
129
150
167
240
7
388
358
55
242
143
254
389
65
82
25
201
309
324
321
3
238
199
14
179
74
340
215
307
13
272
133
192
35
280
200
258
363
28
374
353
310
126
369
177
115
84
122
370
224
354
204
317
10
87
214
114
144
105
162
302
67
119
203
329
6
94
116
151
351
132
43
198
314
396
234
355
383
196
172
156
318
139
230
121
392
40
228
312
227
54
284
57
194
229
366
170
16
169
138
149
27
276
176
63
130
24
325
46
217
347
267
51
334
108
397
118
216
279
50
79
148
212
277
255
157
326
299
22
134
21
85
80
103
327
271
2
19
296
171
385
401
73
117
153
297
99
38
60
331
142
187
128
86
31
81
77
8
26
4
372
145
259
231
251
64
190
328
135
45
311
163
41
241
189
88
260
175
237
53
380
391
42
161
95
182
265
350
226
343
244
390
147
223
316
301
268
71
368
336
39
146
236
180
257
98
399
92
286
323
15
253
210
111
308
159
113
59
68
291
367
330
344
225
123
70
109
288
294
387
211
373
386
402

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
11 0.05
13 0.57
14 -0.15
15 -0.14
16 -0.3
17 -0.15
18 -0.15
19 0.3
2 -0.57
20 -0.15
21 0.14
22 0.28
3 -0.68
33 0.15
34 0.27
35 0.37
36 0.15
37 0.15
4 0.03
40 0.15
46 0.4
5 -0.73
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
3 7 9 10 hydrophobe
4 1 6 7 8 hydrophobe
5 4 11 12 14 16 rings
6 12 14 15 17 18 20 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>
2

> <PUBCHEM_CONFORMER_ID>
02CB0CE000000001

> <PUBCHEM_MMFF94_ENERGY>
34.0609

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17703493493979829181
11488393 25 18195519523003264898
12011746 2 18410293597154887983
12236239 1 17167860867836853233
13583140 156 17704075071459432448
13994607 96 17274534330817749854
14251751 93 18272937111524122022
15209289 33 17748825202634893416
15309172 13 18408604768500590945
17492 54 18127998372064786431
17980427 23 14979944878890817998
1813 80 17894899733733936828
20261772 1 18272088254082161156
20344682 1 18131071532427963757
23402539 116 16558755598119505696
23557571 272 17561077050999465917
23559900 14 17131283487978128472
469060 322 17987525809734215111
6669772 16 18409166637130381118
81228 2 17835816196477404098

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
8.99
2.56
1.84
6.92
-0.07
0.41
-1.44
-7.48
-1.39
-0.88
1.01
5.74
-8.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.274

> <PUBCHEM_SHAPE_VOLUME>
255.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

