Mercurial > repos > bgruening > openbabel_spectrophore_search

comparison test-data/ob_prepare_ligands.sdf @ 8:867fa18875b9 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 07:38:42 -0400
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comparison
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7:445ee18e8d4c 8:867fa18875b9
1
2 SciTegic01171120562D
3
4 26 30 0 0 0 0 999 V2000
5 -8.6396 0.9568 0.0000 O 0 0
6 -7.6023 1.5602 0.0000 C 0 0
7 -7.6071 3.0602 0.0000 C 0 0
8 -6.3104 3.8143 0.0000 C 0 0
9 -5.0090 3.0685 0.0000 C 0 0
10 -5.0040 1.5682 0.0000 C 0 0
11 -6.3008 0.8143 0.0000 C 0 0
12 -3.7006 0.8244 0.0000 C 0 0
13 -3.7006 -0.6045 0.0000 N 0 0
14 -2.4915 -1.3190 0.0000 C 0 0
15 -2.5059 -2.8197 0.0000 N 0 0
16 -1.2156 -3.5847 0.0000 C 0 0
17 -1.2329 -5.0846 0.0000 C 0 0
18 -2.5404 -5.8196 0.0000 O 0 0
19 -3.8308 -5.0547 0.0000 C 0 0
20 -3.8135 -3.5548 0.0000 C 0 0
21 -1.2274 -0.6045 0.0000 C 0 0
22 0.0000 -1.3190 0.0000 O 0 0
23 1.2274 -0.6045 0.0000 C 0 0
24 2.4732 -1.3190 0.0000 N 0 0
25 3.7372 -0.6045 0.0000 C 0 0
26 3.7372 0.8244 0.0000 C 0 0
27 2.4732 1.5389 0.0000 C 0 0
28 1.2274 0.8244 0.0000 C 0 0
29 -1.2274 0.8244 0.0000 C 0 0
30 -2.4915 1.5389 0.0000 N 0 0
31 1 2 1 0
32 2 3 1 0
33 3 4 2 0
34 4 5 1 0
35 5 6 2 0
36 6 7 1 0
37 2 7 2 0
38 6 8 1 0
39 8 9 1 0
40 9 10 2 0
41 10 11 1 0
42 11 12 1 0
43 12 13 1 0
44 13 14 1 0
45 14 15 1 0
46 15 16 1 0
47 11 16 1 0
48 10 17 1 0
49 17 18 1 0
50 18 19 1 0
51 19 20 2 0
52 20 21 1 0
53 21 22 2 0
54 22 23 1 0
55 23 24 2 0
56 19 24 1 0
57 24 25 1 0
58 17 25 2 0
59 25 26 1 0
60 8 26 2 0
61 M END
62 > <mr_id>
63 4358263
64
65 > <SMI>
66 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
67
68 $$$$
69
70 SciTegic01171120562D
71
72 43 51 0 0 1 0 999 V2000
73 -4.7204 3.3431 0.0000 C 0 0
74 -4.1471 2.2890 0.0000 O 0 0
75 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
76 -1.8100 3.5000 0.0000 C 0 0 1 0 0 0
77 -0.2400 3.5200 0.0000 C 0 0
78 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
79 -1.0600 2.1800 0.0000 O 0 0
80 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
81 -3.0300 0.9300 0.0000 C 0 0
82 -0.9800 -0.7800 0.0000 N 0 0
83 -2.1300 -1.4600 0.0000 C 0 0
84 -3.3200 -0.7600 0.0000 C 0 0
85 -4.5500 -1.4800 0.0000 C 0 0
86 -4.5800 -2.7700 0.0000 C 0 0
87 -3.3400 -3.4700 0.0000 C 0 0
88 -2.1300 -2.7900 0.0000 C 0 0
89 0.2400 -2.7700 0.0000 C 0 0
90 1.4300 -3.4700 0.0000 C 0 0
91 1.7600 -4.9700 0.0000 C 0 0
92 3.2600 -5.0800 0.0000 N 0 0
93 3.8500 -3.6300 0.0000 C 0 0
94 4.9971 -3.2777 0.0000 O 0 0
95 2.6600 -2.7500 0.0000 C 0 0
96 2.6800 -1.4600 0.0000 C 0 0
97 3.7900 0.5600 0.0000 C 0 0
98 4.9600 1.2800 0.0000 C 0 0
99 4.9600 2.6300 0.0000 C 0 0
100 3.8100 3.2900 0.0000 C 0 0
101 2.6400 2.5900 0.0000 C 0 0
102 2.6400 1.2400 0.0000 C 0 0
103 1.4900 0.5400 0.0000 N 0 0
104 1.4500 -0.7600 0.0000 C 0 0
105 0.2400 -1.4400 0.0000 C 0 0
106 -2.5511 4.8030 0.0000 N 0 0
107 -1.9442 5.8382 0.0000 C 0 0
108 -4.0519 4.8135 0.0000 C 0 0
109 -4.6588 3.7783 0.0000 O 0 0
110 -4.7941 6.1180 0.0000 C 0 0
111 -6.2940 6.1306 0.0000 C 0 0
112 -7.0331 7.4359 0.0000 C 0 0
113 -6.2722 8.7286 0.0000 C 0 0
114 -4.7723 8.7160 0.0000 C 0 0
115 -4.0332 7.4108 0.0000 C 0 0
116 1 2 1 0
117 3 2 1 6
118 3 4 1 0
119 4 5 1 0
120 6 5 1 6
121 6 7 1 0
122 7 8 1 0
123 3 8 1 0
124 8 9 1 1
125 8 10 1 0
126 10 11 1 0
127 11 12 1 0
128 12 13 2 0
129 13 14 1 0
130 14 15 2 0
131 15 16 1 0
132 11 16 2 0
133 16 17 1 0
134 17 18 1 0
135 18 19 1 0
136 19 20 1 0
137 20 21 1 0
138 21 22 2 0
139 21 23 1 0
140 18 23 2 0
141 23 24 1 0
142 24 25 1 0
143 25 26 1 0
144 26 27 2 0
145 27 28 1 0
146 28 29 2 0
147 29 30 1 0
148 25 30 2 0
149 30 31 1 0
150 6 31 1 0
151 31 32 1 0
152 24 32 2 0
153 32 33 1 0
154 10 33 1 0
155 17 33 2 0
156 4 34 1 6
157 34 35 1 0
158 34 36 1 0
159 36 37 2 0
160 36 38 1 0
161 38 39 1 0
162 39 40 2 0
163 40 41 1 0
164 41 42 2 0
165 42 43 1 0
166 38 43 2 0
167 M END
168 > <mr_id>
169 8573
170
171 > <SMI>
172 CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35)N(C)C(=O)c9ccccc9
173
174 $$$$
175
176 SciTegic01171120562D
177
178 25 28 0 0 0 0 999 V2000
179 -6.2193 5.8633 0.0000 Cl 0 0
180 -5.1815 5.2608 0.0000 C 0 0
181 -3.8807 6.0076 0.0000 C 0 0
182 -2.5835 5.2544 0.0000 C 0 0
183 -2.5870 3.7544 0.0000 C 0 0
184 -1.2907 2.9981 0.0000 N 0 0
185 -1.2964 1.4973 0.0000 C 0 0
186 -2.6111 0.7486 0.0000 N 0 0
187 -2.6111 -0.7486 0.0000 N 0 0
188 -1.2964 -1.4973 0.0000 C 0 0
189 -1.2907 -2.9981 0.0000 C 0 0
190 -2.5870 -3.7544 0.0000 C 0 0
191 -2.5835 -5.2544 0.0000 C 0 0
192 -3.8807 -6.0076 0.0000 C 0 0
193 -5.1815 -5.2608 0.0000 N 0 0
194 -5.1852 -3.7608 0.0000 C 0 0
195 -3.8880 -3.0076 0.0000 C 0 0
196 0.0000 -0.7486 0.0000 C 0 0
197 1.2964 -1.4973 0.0000 C 0 0
198 2.5929 -0.7486 0.0000 C 0 0
199 2.5929 0.7486 0.0000 C 0 0
200 1.2964 1.4973 0.0000 C 0 0
201 0.0000 0.7486 0.0000 C 0 0
202 -3.8880 3.0076 0.0000 C 0 0
203 -5.1852 3.7608 0.0000 C 0 0
204 1 2 1 0
205 2 3 1 0
206 3 4 2 0
207 4 5 1 0
208 5 6 1 0
209 6 7 1 0
210 7 8 1 0
211 8 9 2 0
212 9 10 1 0
213 10 11 1 0
214 11 12 1 0
215 12 13 1 0
216 13 14 2 0
217 14 15 1 0
218 15 16 2 0
219 16 17 1 0
220 12 17 2 0
221 10 18 2 0
222 18 19 1 0
223 19 20 2 0
224 20 21 1 0
225 21 22 2 0
226 22 23 1 0
227 7 23 2 0
228 18 23 1 0
229 5 24 2 0
230 24 25 1 0
231 2 25 2 0
232 M END
233 > <mr_id>
234 4027
235
236 > <SMI>
237 Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
238
239 $$$$
240
241 SciTegic01171120562D
242
243 26 28 0 0 1 0 999 V2000
244 -1.2878 3.1508 0.0000 C 0 0
245 -2.3292 3.7470 0.0000 C 0 0
246 -3.6267 2.9927 0.0000 C 0 0 2 0 0 0
247 -4.9300 3.7369 0.0000 C 0 0
248 -4.9364 4.9369 0.0000 O 0 0
249 -3.6187 1.4919 0.0000 N 0 0
250 -2.3155 0.7475 0.0000 C 0 0
251 -2.3155 -0.7475 0.0000 N 0 0
252 -1.0028 -1.5132 0.0000 C 0 0
253 -0.9971 -3.0138 0.0000 N 0 0
254 -2.2935 -3.7700 0.0000 C 0 0
255 -2.2878 -5.2708 0.0000 C 0 0
256 -3.5824 -6.0284 0.0000 C 0 0
257 -3.5736 -7.5284 0.0000 C 0 0
258 -2.2702 -8.2708 0.0000 C 0 0
259 -0.9756 -7.5132 0.0000 C 0 0
260 -0.9844 -6.0132 0.0000 C 0 0
261 0.2917 -0.7475 0.0000 C 0 0
262 1.7138 -1.2033 0.0000 N 0 0
263 2.5889 0.0182 0.0000 C 0 0
264 1.7138 1.2033 0.0000 N 0 0
265 2.1812 2.6271 0.0000 C 0 0
266 3.3556 2.8737 0.0000 C 0 0
267 1.3808 3.5211 0.0000 C 0 0
268 0.2917 0.7475 0.0000 C 0 0
269 -1.0028 1.5132 0.0000 N 0 0
270 1 2 1 0
271 2 3 1 0
272 3 4 1 0
273 4 5 1 0
274 3 6 1 1
275 6 7 1 0
276 7 8 1 0
277 8 9 2 0
278 9 10 1 0
279 10 11 1 0
280 11 12 1 0
281 12 13 1 0
282 13 14 2 0
283 14 15 1 0
284 15 16 2 0
285 16 17 1 0
286 12 17 2 0
287 9 18 1 0
288 18 19 1 0
289 19 20 2 0
290 20 21 1 0
291 21 22 1 0
292 22 23 1 0
293 22 24 1 0
294 21 25 1 0
295 18 25 2 0
296 25 26 1 0
297 7 26 2 0
298 M END
299 > <mr_id>
300 600
301
302 > <SMI>
303 CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
304
305 $$$$
306
307 SciTegic01171120562D
308
309 25 28 0 0 0 0 999 V2000
310 2.3383 -1.3500 0.0000 O 0 0
311 1.2990 -0.7500 0.0000 C 0 0
312 1.2990 0.7500 0.0000 C 0 0
313 0.0000 1.5000 0.0000 C 0 0
314 -1.2990 0.7500 0.0000 C 0 0
315 -1.2990 -0.7500 0.0000 C 0 0
316 0.0000 -1.5000 0.0000 C 0 0
317 -2.5987 1.5004 0.0000 C 0 0
318 -2.7390 2.9810 0.0000 N 0 0
319 -4.2067 3.2905 0.0000 C 0 0
320 -4.9546 1.9903 0.0000 C 0 0
321 -3.9492 0.8772 0.0000 N 0 0
322 -6.4469 1.8311 0.0000 C 0 0
323 -7.4153 2.9701 0.0000 C 0 0
324 -8.8906 2.6991 0.0000 C 0 0
325 -9.3937 1.2860 0.0000 N 0 0
326 -8.4213 0.1438 0.0000 C 0 0
327 -6.9460 0.4147 0.0000 C 0 0
328 -4.8193 4.6606 0.0000 C 0 0
329 -4.0353 5.9336 0.0000 C 0 0
330 -4.7489 7.2530 0.0000 C 0 0
331 -6.2483 7.2947 0.0000 C 0 0
332 -6.8192 8.3502 0.0000 F 0 0
333 -7.0341 6.0170 0.0000 C 0 0
334 -6.3205 4.6976 0.0000 C 0 0
335 1 2 1 0
336 2 3 1 0
337 3 4 2 0
338 4 5 1 0
339 5 6 2 0
340 6 7 1 0
341 2 7 2 0
342 5 8 1 0
343 8 9 2 0
344 9 10 1 0
345 10 11 2 0
346 11 12 1 0
347 8 12 1 0
348 11 13 1 0
349 13 14 1 0
350 14 15 2 0
351 15 16 1 0
352 16 17 2 0
353 17 18 1 0
354 13 18 2 0
355 10 19 1 0
356 19 20 1 0
357 20 21 2 0
358 21 22 1 0
359 22 23 1 0
360 22 24 2 0
361 24 25 1 0
362 19 25 2 0
363 M END
364 > <mr_id>
365 8393
366
367 > <SMI>
368 Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
369
370 $$$$
371
372 SciTegic01171120562D
373
374 27 30 0 0 0 0 999 V2000
375 3.6375 -0.9049 0.0000 C 0 0
376 2.5973 -1.5031 0.0000 S 0 0
377 2.5956 -2.7031 0.0000 O 0 0
378 1.2990 -0.7500 0.0000 C 0 0
379 1.2990 0.7500 0.0000 C 0 0
380 0.0000 1.5000 0.0000 C 0 0
381 -1.2990 0.7500 0.0000 C 0 0
382 -1.2990 -0.7500 0.0000 C 0 0
383 0.0000 -1.5000 0.0000 C 0 0
384 -2.5987 1.5004 0.0000 C 0 0
385 -2.7390 2.9810 0.0000 N 0 0
386 -4.2067 3.2905 0.0000 C 0 0
387 -4.9546 1.9903 0.0000 C 0 0
388 -3.9492 0.8772 0.0000 N 0 0
389 -6.4469 1.8311 0.0000 C 0 0
390 -7.4153 2.9701 0.0000 C 0 0
391 -8.8906 2.6991 0.0000 C 0 0
392 -9.3937 1.2860 0.0000 N 0 0
393 -8.4213 0.1438 0.0000 C 0 0
394 -6.9460 0.4147 0.0000 C 0 0
395 -4.8193 4.6606 0.0000 C 0 0
396 -4.0353 5.9336 0.0000 C 0 0
397 -4.7489 7.2530 0.0000 C 0 0
398 -6.2483 7.2947 0.0000 C 0 0
399 -6.8192 8.3502 0.0000 F 0 0
400 -7.0341 6.0170 0.0000 C 0 0
401 -6.3205 4.6976 0.0000 C 0 0
402 1 2 1 0
403 2 3 2 0
404 2 4 1 0
405 4 5 1 0
406 5 6 2 0
407 6 7 1 0
408 7 8 2 0
409 8 9 1 0
410 4 9 2 0
411 7 10 1 0
412 10 11 2 0
413 11 12 1 0
414 12 13 2 0
415 13 14 1 0
416 10 14 1 0
417 13 15 1 0
418 15 16 1 0
419 16 17 2 0
420 17 18 1 0
421 18 19 2 0
422 19 20 1 0
423 15 20 2 0
424 12 21 1 0
425 21 22 1 0
426 22 23 2 0
427 23 24 1 0
428 24 25 1 0
429 24 26 2 0
430 26 27 1 0
431 21 27 2 0
432 M END
433 > <mr_id>
434 3250
435
436 > <SMI>
437 CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
438
439 $$$$
440
441 SciTegic01171120562D
442
443 29 33 0 0 0 0 999 V2000
444 -12.5295 0.6317 0.0000 N 0 0
445 -11.9608 1.6884 0.0000 C 0 0
446 -12.5918 2.7091 0.0000 O 0 0
447 -10.4606 1.7327 0.0000 C 0 0
448 -9.6699 0.4580 0.0000 C 0 0
449 -8.1707 0.5054 0.0000 C 0 0
450 -7.4652 1.8235 0.0000 C 0 0
451 -8.2527 3.1022 0.0000 C 0 0
452 -9.7520 3.0548 0.0000 C 0 0
453 -5.9730 1.9836 0.0000 C 0 0
454 -4.9669 0.8711 0.0000 N 0 0
455 -3.6168 1.4950 0.0000 C 0 0
456 -3.7580 2.9756 0.0000 C 0 0
457 -5.2259 3.2843 0.0000 N 0 0
458 -2.6389 3.9757 0.0000 C 0 0
459 -1.1867 3.6217 0.0000 C 0 0
460 -0.1511 4.7069 0.0000 C 0 0
461 -0.5731 6.1463 0.0000 C 0 0
462 -2.0307 6.5006 0.0000 C 0 0
463 -3.0662 5.4154 0.0000 N 0 0
464 -2.3155 0.7475 0.0000 C 0 0
465 -2.3155 -0.7475 0.0000 C 0 0
466 -1.0028 -1.5132 0.0000 C 0 0
467 0.2917 -0.7475 0.0000 C 0 0
468 1.7138 -1.2033 0.0000 O 0 0
469 2.5889 0.0182 0.0000 C 0 0
470 1.7138 1.2033 0.0000 O 0 0
471 0.2917 0.7475 0.0000 C 0 0
472 -1.0028 1.5132 0.0000 C 0 0
473 1 2 1 0
474 2 3 2 0
475 2 4 1 0
476 4 5 1 0
477 5 6 2 0
478 6 7 1 0
479 7 8 2 0
480 8 9 1 0
481 4 9 2 0
482 7 10 1 0
483 10 11 2 0
484 11 12 1 0
485 12 13 2 0
486 13 14 1 0
487 10 14 1 0
488 13 15 1 0
489 15 16 1 0
490 16 17 2 0
491 17 18 1 0
492 18 19 2 0
493 19 20 1 0
494 15 20 2 0
495 12 21 1 0
496 21 22 1 0
497 22 23 2 0
498 23 24 1 0
499 24 25 1 0
500 25 26 1 0
501 26 27 1 0
502 27 28 1 0
503 24 28 2 0
504 28 29 1 0
505 21 29 2 0
506 M END
507 > <mr_id>
508 4347423
509
510 > <SMI>
511 NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
512
513 $$$$
514
515 SciTegic01171120562D
516
517 32 34 0 0 0 0 999 V2000
518 3.6331 -3.6060 0.0000 C 0 0
519 2.5951 -3.0039 0.0000 N 0 0
520 2.5973 -1.5031 0.0000 C 0 0
521 3.6375 -0.9049 0.0000 O 0 0
522 1.2990 -0.7500 0.0000 C 0 0
523 1.2990 0.7500 0.0000 C 0 0
524 0.0000 1.5000 0.0000 C 0 0
525 -0.0031 3.0008 0.0000 O 0 0
526 -1.3039 3.7494 0.0000 C 0 0
527 -1.3092 5.2494 0.0000 C 0 0
528 -2.6108 5.9949 0.0000 C 0 0
529 -3.9073 5.2404 0.0000 C 0 0
530 -5.2112 5.9836 0.0000 N 0 0
531 -6.5072 5.2269 0.0000 C 0 0
532 -6.5010 4.0269 0.0000 O 0 0
533 -7.8111 5.9701 0.0000 N 0 0
534 -9.1072 5.2134 0.0000 C 0 0
535 -10.4114 5.9543 0.0000 C 0 0
536 -11.7053 5.1953 0.0000 C 0 0
537 -11.6949 3.6953 0.0000 C 0 0
538 -12.7299 3.0882 0.0000 Cl 0 0
539 -10.3907 2.9543 0.0000 C 0 0
540 -9.0969 3.7133 0.0000 C 0 0
541 -10.3803 1.4536 0.0000 C 0 0
542 -11.4150 0.8457 0.0000 F 0 0
543 -9.3367 0.8611 0.0000 F 0 0
544 -10.3714 0.2536 0.0000 F 0 0
545 -3.9021 3.7404 0.0000 C 0 0
546 -2.6005 2.9949 0.0000 C 0 0
547 -1.2990 0.7500 0.0000 C 0 0
548 -1.2990 -0.7500 0.0000 C 0 0
549 0.0000 -1.5000 0.0000 N 0 0
550 1 2 1 0
551 2 3 1 0
552 3 4 2 0
553 3 5 1 0
554 5 6 1 0
555 6 7 2 0
556 7 8 1 0
557 8 9 1 0
558 9 10 1 0
559 10 11 2 0
560 11 12 1 0
561 12 13 1 0
562 13 14 1 0
563 14 15 2 0
564 14 16 1 0
565 16 17 1 0
566 17 18 1 0
567 18 19 2 0
568 19 20 1 0
569 20 21 1 0
570 20 22 2 0
571 22 23 1 0
572 17 23 2 0
573 22 24 1 0
574 24 25 1 0
575 24 26 1 0
576 24 27 1 0
577 12 28 2 0
578 28 29 1 0
579 9 29 2 0
580 7 30 1 0
581 30 31 2 0
582 31 32 1 0
583 5 32 2 0
584 M END
585 > <mr_id>
586 4255941
587
588 > <SMI>
589 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
590
591 $$$$
592
593 SciTegic01171120562D
594
595 35 42 0 0 1 0 999 V2000
596 -1.9455 5.8387 0.0000 C 0 0
597 -2.5513 4.8029 0.0000 N 0 0
598 -1.8100 3.5000 0.0000 C 0 0 2 0 0 0
599 -0.2400 3.5200 0.0000 C 0 0
600 0.5000 2.1800 0.0000 C 0 0 1 0 0 0
601 -1.0600 2.1800 0.0000 O 0 0
602 -1.8300 0.9300 0.0000 C 0 0 1 0 0 0
603 -3.0300 0.9300 0.0000 C 0 0
604 -2.6500 2.2500 0.0000 C 0 0 2 0 0 0
605 -4.1471 2.2892 0.0000 O 0 0
606 -4.7748 1.2665 0.0000 C 0 0
607 -0.9800 -0.7800 0.0000 N 0 0
608 -2.1300 -1.4600 0.0000 C 0 0
609 -3.3200 -0.7600 0.0000 C 0 0
610 -4.5500 -1.4800 0.0000 C 0 0
611 -4.5800 -2.7700 0.0000 C 0 0
612 -3.3400 -3.4700 0.0000 C 0 0
613 -2.1300 -2.7900 0.0000 C 0 0
614 0.2400 -2.7700 0.0000 C 0 0
615 1.4300 -3.4700 0.0000 C 0 0
616 1.7600 -4.9700 0.0000 C 0 0
617 3.2600 -5.0800 0.0000 N 0 0
618 3.8500 -3.6300 0.0000 C 0 0
619 4.9971 -3.2777 0.0000 O 0 0
620 2.6600 -2.7500 0.0000 C 0 0
621 2.6800 -1.4600 0.0000 C 0 0
622 3.7900 0.5600 0.0000 C 0 0
623 4.9600 1.2800 0.0000 C 0 0
624 4.9600 2.6300 0.0000 C 0 0
625 3.8100 3.2900 0.0000 C 0 0
626 2.6400 2.5900 0.0000 C 0 0
627 2.6400 1.2400 0.0000 C 0 0
628 1.4900 0.5400 0.0000 N 0 0
629 1.4500 -0.7600 0.0000 C 0 0
630 0.2400 -1.4400 0.0000 C 0 0
631 1 2 1 0
632 3 2 1 6
633 3 4 1 0
634 5 4 1 6
635 5 6 1 0
636 6 7 1 0
637 7 8 1 1
638 7 9 1 0
639 3 9 1 0
640 9 10 1 6
641 10 11 1 0
642 7 12 1 0
643 12 13 1 0
644 13 14 1 0
645 14 15 2 0
646 15 16 1 0
647 16 17 2 0
648 17 18 1 0
649 13 18 2 0
650 18 19 1 0
651 19 20 1 0
652 20 21 1 0
653 21 22 1 0
654 22 23 1 0
655 23 24 2 0
656 23 25 1 0
657 20 25 2 0
658 25 26 1 0
659 26 27 1 0
660 27 28 1 0
661 28 29 2 0
662 29 30 1 0
663 30 31 2 0
664 31 32 1 0
665 27 32 2 0
666 32 33 1 0
667 5 33 1 0
668 33 34 1 0
669 26 34 2 0
670 34 35 1 0
671 12 35 1 0
672 19 35 2 0
673 M END
674 > <mr_id>
675 66
676
677 > <SMI>
678 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
679
680 $$$$
681
682 SciTegic01171120562D
683
684 32 35 0 0 1 0 999 V2000
685 7.1381 -2.1568 0.0000 C 0 0
686 6.0456 -2.6531 0.0000 C 0 0
687 4.7409 -1.9129 0.0000 N 0 0
688 3.6552 -2.9294 0.0000 C 0 0
689 2.1855 -2.6254 0.0000 C 0 0
690 1.7138 -1.2033 0.0000 C 0 0
691 2.5889 0.0182 0.0000 C 0 0
692 3.7889 0.0269 0.0000 O 0 0
693 1.7138 1.2033 0.0000 N 0 0
694 0.2917 0.7475 0.0000 C 0 0
695 -1.0028 1.5132 0.0000 C 0 0
696 -2.3155 0.7475 0.0000 C 0 0
697 -2.3155 -0.7475 0.0000 C 0 0
698 -3.3560 -1.3452 0.0000 F 0 0
699 -1.0028 -1.5132 0.0000 C 0 0
700 0.2917 -0.7475 0.0000 C 0 0
701 4.2542 -4.2907 0.0000 C 0 0
702 3.6559 -5.3308 0.0000 C 0 0
703 5.7448 -4.1226 0.0000 C 0 0
704 6.7580 -5.2264 0.0000 C 0 0
705 6.3978 -6.3710 0.0000 O 0 0
706 8.2231 -4.9012 0.0000 N 0 0
707 9.2380 -6.0068 0.0000 C 0 0
708 10.7032 -5.6816 0.0000 C 0 0 2 0 0 0
709 11.0634 -4.5369 0.0000 O 0 0
710 11.7181 -6.7872 0.0000 C 0 0
711 13.1833 -6.4620 0.0000 N 0 0
712 14.1993 -7.5656 0.0000 C 0 0
713 15.6630 -7.2376 0.0000 C 0 0
714 16.1108 -5.8060 0.0000 O 0 0
715 15.0949 -4.7024 0.0000 C 0 0
716 13.6312 -5.0304 0.0000 C 0 0
717 1 2 1 0
718 2 3 1 0
719 3 4 1 0
720 4 5 1 0
721 5 6 2 0
722 6 7 1 0
723 7 8 2 0
724 7 9 1 0
725 9 10 1 0
726 10 11 1 0
727 11 12 2 0
728 12 13 1 0
729 13 14 1 0
730 13 15 2 0
731 15 16 1 0
732 6 16 1 0
733 10 16 2 0
734 4 17 2 0
735 17 18 1 0
736 17 19 1 0
737 2 19 2 0
738 19 20 1 0
739 20 21 2 0
740 20 22 1 0
741 22 23 1 0
742 23 24 1 0
743 24 25 1 6
744 24 26 1 0
745 26 27 1 0
746 27 28 1 0
747 28 29 1 0
748 29 30 1 0
749 30 31 1 0
750 31 32 1 0
751 27 32 1 0
752 M END
753 > <mr_id>
754 4362206
755
756 > <SMI>
757 Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
758
759 $$$$