File: github4302.sdf

package info (click to toggle)
rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105
file content (502 lines) | stat: -rw-r--r-- 18,944 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502

     RDKit          2D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.4310   -3.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -2.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1967   -0.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4582    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479    2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    2.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448   -0.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699   -0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0413   -0.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8235   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2271   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5521   -3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056   -1.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980    1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107   -2.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8326   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  9  6  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 17 19  2  0
 20 15  1  6
 20 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  6
  2 37  1  0
 37 38  1  0
 37 39  1  0
 35  9  1  0
 35 12  1  0
 32 13  1  0
 30 20  1  0
M  END
$$$$

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -7.3912   -1.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2308    1.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9795    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375    1.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7979   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.1422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874   -1.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567   -2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -3.0976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410   -4.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -2.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -4.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    2.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    4.4142    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690    5.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447    4.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407    4.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
  7  2  1  0
 10  6  1  0
M  END
$$$$

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.5988   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -2.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014    0.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    2.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -2.0613    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4605   -0.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19  2  1  0
  8  3  1  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -4.8358   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8706    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1117   -0.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -0.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -1.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  1  1  0
 15  4  1  0
 12  8  1  0
M  END
$$$$

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6267    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    2.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854   -0.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5107   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234   -2.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -1.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4852   -1.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8351    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  2  1  0
 10  5  1  0
 19  6  1  0
M  END
$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -3.6063    2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6742   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694    1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9510    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093   -0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 11  2  1  0
 21 13  1  0
 10  5  1  0
 21  9  1  0
M  END
$$$$

     RDKit          2D

 53 56  0  0  0  0  0  0  0  0999 V2000
    7.4814   -6.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909   -6.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -6.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224   -4.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473   -4.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -4.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788   -2.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -2.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   -0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    0.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733    1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1713    0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1935    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4938    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713    4.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9484    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    1.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    0.6977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0968    2.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1348    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5099    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7165    0.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0915    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2981   -0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1296   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7545   -2.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5480   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519    3.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    4.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    4.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 35 51  1  0
 51 52  2  0
 51 53  1  0
 17 11  1  0
 31 23  1  0
 50 45  1  0
 31 26  1  0
M  END
$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.9430   -3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932   -1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0434   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6078    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6865    2.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.7200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -2.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830   -1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123    0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    1.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9850    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2585    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2089    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4824   -0.6220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  2  0
  9  4  1  0
 23 12  1  0
 22 16  1  0
M  END
$$$$