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
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
|
/* SMARTS patterns for experimental torsion angle preferences
* taken from J. Med. Chem. 56, 1026-2028 (2013)
*
* torsion-angle potential form:
* V = V1*(1 + s1*cos(1x)) + V2*(1 + s2*cos(2x)) + V3*(1 + s3*cos(1x))
* + V4*(1 + s4*cos(1x)) + V5*(1 + s5*cos(1x)) + V6*(1 + s6*cos(1x))
*
* format: [SMARTS, s1, V1, s2, V2, s3, V3, s4, V4, s5, V5, s6, V6]
*/
const std::string torsionPreferencesV1 =
"[O:1]=[C:2]!@;-[O:3]~[CH0:4] -1 78.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[O:3]~[CH0:4] -1 78.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]([N])!@;-[O:3]~[C:4] -1 79.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[O:3]~[C:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[O:3]~[!#1:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][O:2]!@;-[c:3]~[*:4] 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][O:2]!@;-[CX3:3]~[*:4] 1 0.0 1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0\n"
"O=[C:1][O:2]!@;-[CH1:3][H:4] -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][O:2]!@;-[CH2:3]~[C:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
"[H:1][CX4H1:2]!@;-[O:3][CX4:4] -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][CH2:2]!@;-[O:3][CX4:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
"[*:1][CX4:2]!@;-[O:3][CX3:4](=[!O]) 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[O:1][CX4:2]!@;-[O:3][CX4:4] 1 0.0 1 0.0 1 8.8 1 0.0 1 0.0 1 0.0\n"
"[*:1][CX4:2]!@;-[O:3][CX4:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[O:3][S:4] 1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH0])!@;-[O:3][S:4] 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[O:3][S:4] 1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[O:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH0])!@;-[O:3][c:4] 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[O:3][c:4] 1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[O:3][!C;!H:4] 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]([cH1])!@;-[O:3][!C;!H:4] 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([cH1])!@;-[O:3][!C;!H:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 "
"0.0\n"
"[cH:1][c:2]([cH])!@;-[O:3][C:4](F)(F)[F] 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
//"[cH0:1][c:2]([cH0])!@;-[O:3][CX4:4]([!#1])([!#1])([!#1])\n"
"[a:1][c:2]([a])!@;-[O:3][CX4H0:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0\n"
"[cH1,n:1][c:2]!@;-[O:3][CRH1:4] 1 0.0 -1 5.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1,n:1][c:2]!@;-[O:3][CH1:4] 1 0.0 -1 7.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][c:2]([cH0])!@;-[O:3][CX4H0:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
//"[cH0:1][c:2]([cH0])!@;-[O:3][CX4H0:4]\n"
"[cH0:1][c:2]([nX2])!@;-[O:3][C:4] 1 110.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2:1][c:2]([nX2])!@;-[O:3][C:4] 1 0.0 -1 44.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2:1][c:2]([nX3])!@;-[O:3][C:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([nX3])!@;-[O:3][C:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([nX2])!@;-[O:3][C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1]([CX3])[c:2]([cH1])!@;-[O:3][C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[cH1:1][c:2](cO)!@;-[O:3][C:4] -1 61.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O[c:1][c:2](cO)!@;-[O:3][C:4] 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[O:3][C:4] 1 0.0 1 6.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH1])!@;-[O:3][C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[O:3][C:4] 1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[O:3][CX3H0:4] 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[O:3][!#1:4] 1 0.0 1 6.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[aH0:1][c:2]!@;-[OX2:3][!#1:4] 1 0.8 1 0.7 -1 -0.3 -1 2.5 -1 -0.1 1 -0.8\n"
//"[cH1,nX3H1:1][c:2]([cH0])!@;-[O:3][CX4H0:4]\n"
"[!#1:1][CX4H0:2]!@;-[OX2:3][!#1:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[H:1][CX4H1:2]!@;-[OX2:3][!#1:4] -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][CX4H2:2]!@;-[OX2:3][c:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][CX4H2:2]!@;-[OX2:3][C:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][CX4H2:2]!@;-[OX2:3][C:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][CX4H2:2]!@;-[OX2:3][c:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4H2:2]!@;-[OX2:3][c:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4H2:2]!@;-[OX2:3][C:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][CX4H2:2]!@;-[OX2:3][!#1:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][CX4H2:2]!@;-[OX2:3][!#1:4] -1 -3.5 1 2.5 -1 -2.3 1 0.6 -1 -0.4 -1 "
"0.4\n"
"[!#1:1][CX4H2:2]!@;-[OX2:3][!#1:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[OX2:3][!#1:4] -1 -3.5 1 2.5 -1 -2.3 1 0.6 -1 -0.4 -1 "
"0.4\n"
"O=[CX3:1][NX3H0:2](C)!@;-[CX4H2:3][C:4] 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[CX3:1][NX3H1:2]!@;-[CX4H2:3][C:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"O=[S:1](=O)[NX3H0:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[S:1](=O)[NX3H1:2]!@;-[CX4H2:3][!#1:4] 1 17.9 -1 -13.3 1 9.2 1 4.7 -1 "
"-2.3 -1 -0.9\n"
"O=[S:1](=O)[NX3H0:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[S:1](=O)[NX3H1:2]!@;-[CX4H1:3][H:4] -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[S:1](=O)[NH1:2]!@;-[c:3][nX2:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[S:1](=O)[NH0:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 13.3 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[S:1](=O)[NH1:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 0.0 1 0.0 1 0.9 1 0.0 1 "
"0.0\n"
"O=[S:1](=O)[NH0:2]!@;-[c:3]([cH1])[cH0:4] 1 0.0 1 50.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[S:1](=O)[NH1:2]!@;-[c:3]([cH1])[cH0:4] 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[S:1](=O)[NH0:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 17.8 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[S:1](=O)[NH1:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 10.6 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[S:1](=O)[N:2]!@;-[c:3][a:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0\n"
"[O-:1][N+:2](=O)!@;-[c:3]([cH,nX2H0])[cH,nX2H0:4] 1 0.0 -1 5.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[O-:1][N+:2](=O)!@;-[c:3]([cH0])[cH,nX2H0:4] -1 -0.2 1 -5.7 1 -0.2 -1 "
"-3.2 1 0.1 1 -1.3\n"
"[O-:1][N+:2](=O)!@;-[c:3]([cH0])[cH0:4] -1 -0.4 1 0.3 1 -0.1 -1 0.6 1 "
"-0.1 -1 0.2\n"
"[O-:1][N+:2](=O)!@;-[c:3][a:4] 1 0.0 -1 11.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[NX3H1:3][C,c:4] 1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]([cH1])!@;-[NX3H1:3][C,c:4] 1 15.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]([nX2H0])!@;-[NX3H1:3][C,c:4] 1 40.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[cH0:1][c:2]([nX3H1])!@;-[NX3H1:3][C,c:4] 1 50.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[NX3H1:3][C,c:4] 1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([nX3H1])!@;-[NX3H1:3][C,c:4] 1 0.0 -1 100.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[nX2H0:1][c:2]([nX2H0])!@;-[NX3H1:3][C,c:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[nX2H0:1][c:2]([nX3H1])!@;-[NX3H1:3][C,c:4] 1 0.0 -1 27.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[a:1][a:2]!@;-[NH1:3][C,c:4] 1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][NH:2]!@;-[C:3](=[NH2:4])[NH2] 1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[NH2][C:1](=[NH2])[NH:2]!@;-[CH2:3][C:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 "
"0.0\n"
"[a:1][c:2]!@;-[NX2:3]=[C:4]([NX3])n -1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 "
"1 0.0\n"
"[nX2:1][c:2]!@;-[NX2:3]=[C:4]([NX3])N 1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]!@;-[NX2:3]=[C:4]([NX3])N -1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 "
"0.1 1 0.0\n"
"[cH1:1][c:2]!@;-[NX2:3]=[C:4]([NX3])N 1 -0.4 -1 -0.9 1 -0.4 1 1.1 1 -0.2 "
"1 -0.1\n"
"[O:1]=[C:2]([NH1])!@;-[NX3H1:3](C=O)[H:4] -1 144.7 1 0.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[NX3H1:3](C=O)[H:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[NX3:3](C=O)[*:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX3:3]=[NX2:4] 1 63.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX3:3]=[*H0:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX3:3]=[*H1:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
//"O=[C:1][NX3H0:2]!@;-[CX3:3]=[*H2:4] \n"
"O=[C:1][NX3H1:2]!@;-[CX3:3]=[*H2:4] 1 0.0 -1 68.5 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX3:3]=[*H1:4] 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX3:3]=[*H0:4] 1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX3H1:3]=[*:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX3H1:3]=[*:4] 1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX3:3]=[*:4] 1 0.0 -1 33.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX4H2:3][c:4]([cH,nX2H0])[cH,nX2H0] 1 0.0 1 3.0 1 "
"0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX4H2:3][c:4]([cH,nX2H0])[cH,nX2H0] -1 -1.3 1 1.6 -1 "
"-0.6 -1 0.6 1 -0.1 -1 0.3\n"
"O=[C:1][NX3H0:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 15.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX4H1:3][H:4] -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H0:2]!@;-[CX4H0:3][C:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[CX4H0:3][C:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3:2]!@;-[!#1:3][!#1:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 0.7\n"
"O=[C:1][NX3H0:2]!@;-[c:3]([s,o])[n:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([s,o])[n:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3:2]!@;-[a:3]([s,o])[a:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH,nX2H0])[cH,nX2H0:4] 1 0.0 -1 2.8 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
//"O=[C:1][NX3:2]!@;-[a:3]([nX2H0])[cH0:4]\n"
"O=[C:1][NX3H1:2]!@;-[a:3]([nX2H0])[cH1:4] -1 22.9 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[C:1][NX3:2]!@;-[a:3]([nX2H0])[cH1:4] -1 21.4 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3:2]!@;-[a:3][nH:4] -1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH0]Cl)[cH:4] -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH0]F)[cH:4] -1 11.4 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3:2]!@;-[a:3]([cH1])[aH0:4]!@;-O 1 38.2 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"O=[C:1][NX3:2]!@;-[a:3][aH0:4] 1 0.0 1 0.0 1 0.0 -1 0.7 1 0.0 1 0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 -1 2.1 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H0:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 "
"0.8\n"
"O=[C:1][NX3H0:2]!@;-[c:3]([cH0])[cH:4] 1 0.0 1 2.4 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH0])[cH:4] -1 9.7 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H0:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H1:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"O=[C:1][NX3H0:2]!@;-[a:3][a:4] 1 0.0 1 0.7 1 0.0 1 0.0 1 0.0 -1 0.3\n"
"O=[C:1][NX3H1:2]!@;-[a:3][a:4] 1 0.0 -1 3.1 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2]([NX3H1]C)!@;-[NX3H1:3][!#1:4] -1 51.7 1 0.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[O:1]=[C:2]([!NH1])!@;-[NX3H1:3]([H:4])(c([nX2H0])([nX2H0])) 1 100.0 1 "
"0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]([NH1])!@;-[NX3H1:3]([H:4])(c([nX2H0])([nX2H0])) -1 100.0 1 "
"0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[NX3H1:3]([H:4])(c([nX2H0])([nX2H0])) 1 0.0 -1 100.0 1 0.0 "
"1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]!@;-[NX3H1:3]([H:4])(cn) 1 0.0 -1 50.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[C:2]!@;-[NX3H0:3]([a:4])[A] 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2](a)!@;-[NX3H0:3][!#1:4] 1 0.0 -1 13.9 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[CX3:2]!@;-[NX3H0:3][!#1:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2]!@;-[NX3H1:3][!#1:4] -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[CH0:1][NX3:2]([CH0])!@;-[c:3][a:4] 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[CH0:1][NX3:2]([CH1])!@;-[c:3][a:4] 1 0.0 1 0.0 1 0.0 -1 0.7 1 0.0 1 0.0\n"
"[cH1,nX2H0:1][c:2]([cH1,nX2H0])!@;-[NX3&r:3][*:4] 1 0.0 -1 0.9 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[cH1,nX2H0:1][c:2]([cH1,nX2H0])!@;-[NX3&r:3][CX4&r:4] 1 0.0 -1 3.7 1 0.0 "
"1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[NX3H1:3][CX4&r:4]([C&r])([C&r]) 1 0.0 -1 6.8 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[NX3:3][CX4:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 "
"-0.6\n"
"[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H1:3][CX4:4] 1 73.1 1 0.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H0:3][CX4:4] 1 0.0 1 0.0 1 0.8 1 0.0 1 "
"0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[NX3:3][CX4:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 "
"0.0\n"
"[c:1][c:2](c)!@;-[NX3:3][CX4:4] 1 0.0 -1 0.5 1 0.0 -1 0.8 1 0.0 1 -0.6\n"
"[cH1:1][c:2]([cH1])!@;-[NX3:3][a:4] 1 0.0 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH0])!@;-[NX3:3][a:4] 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[NX3:3][a:4] 1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][a:2]!@;-[NX3H0:3][CX3:4]=O 1 0.0 1 2.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][a:2]!@;-[NX3H1:3][CX3:4]=O -1 -1.6 -1 -0.6 1 0.6 -1 0.0 -1 0.1 1 "
"-0.5\n"
//"[nX2H0:1][a:2]([nX2H0])!@;-[NX3H0:3][CX3:4]=O\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4](A)=O 1 72.8 1 0.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4](a)=O 1 72.8 1 0.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4](C)=O 1 72.8 1 0.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4]([NX3H1])=O 1 72.8 1 0.0 1 "
"0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4]([OX2])=O 1 72.8 1 0.0 1 0.0 "
"1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][a:2]([!nX2H0])!@;-[NX3H1:3][CX3:4]=O 1 72.8 1 0.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[nX2H0:1][a:2]!@;-[NX3H1:3][CX3:4]=O 1 0.0 -1 34.4 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[a:1][a:2]!@;-[NX3H0:3][CX3:4]=O 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 0.6\n"
"[a:1][a:2]!@;-[NX3H1:3][CX3:4]=O 1 0.0 -1 3.1 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][a:2]!@;-[NX3:3][CX4H0:4] 1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0\n"
"[a:1][a:2]!@;-[NX3:3][!#1:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6\n"
"[O:1]=[CX3:2]!@;-[nX3:3]([aH0:4])([aH0]) 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[CX3:2]!@;-[nX3:3][aH1:4] 1 0.0 -1 18.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2]!@;-[nX3:3][aH0:4] 1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][CX3:2](=S)!@;-[NX3:3][a:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX3:2](=S)!@;-[NX3H0:3][!#1:4] 1 0.0 -1 22.5 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[!#1:1][CX3:2](=S)!@;-[NX3H1:3][!#1:4] 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[!#1:1][CH2:2]!@;-[n:3][cH0:4] 1 0.0 1 6.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CH2:2]!@;-[n:3][a:4] 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[CX4:1][CX4H2:2]!@;-[NX3;N^3:3][CX4:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 "
"0.7\n"
"[CX4:1][CX4H2:2]!@;-[NX3:3][CX4:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7\n"
"[C:1][CX4H2:2]!@;-[NX3;N^3:3][C:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7\n"
"[C:1][CX4H2:2]!@;-[NX3:3][C:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7\n"
"[C:1][CX4:2]!@;-[NX3;N^3:3][C:4] 1 1.9 1 1.6 1 2.3 -1 -0.5 1 -0.1 1 0.2\n"
"[C:1][CX4:2]!@;-[NX3:3][C:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4H2:2]!@;-[NX3H1;N^3:3][!#1:4] -1 -3.1 1 1.5 -1 -1.6 1 0.2 -1 "
"-0.2 1 -0.2\n"
"[!#1:1][CX4H2:2]!@;-[NX3H1:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4H2:2]!@;-[NX3;N^3:3][!#1:4] 1 0.0 1 0.0 1 1.7 1 0.0 1 0.0 1 "
"0.0\n"
"[!#1:1][CX4H2:2]!@;-[NX3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[NX3;N^3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[NX3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][S:2](=O)(=O)!@;-[nX3:3]([aH1])[aH1:4] 1 0.0 1 20.5 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[!#1:1][S:2](=O)(=O)!@;-[nX3:3][aH0:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[!#1:1][S:2](=O)(=O)!@;-[nX3:3][a:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[c:1][S:2](=O)(=O)!@;-[NX2H0:3]-[*:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[*:1][S:2](=O)(=O)!@;-[NX3H0&r:3][*:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[C:1][S:2](=O)(=O)!@;-[NX3H1:3][c:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[C:1][S:2](=O)(=O)!@;-[NX3H0:3][c:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[c:1][S:2](=O)(=O)!@;-[NX3H1:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[c:1][S:2](=O)(=O)!@;-[NX3H0:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[c:1][S:2](=O)(=O)!@;-[NX3H1:3][c:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[c:1][S:2](=O)(=O)!@;-[NX3H0:3][c:4] 1 0.0 1 4.1 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][S:2](=O)(=O)!@;-[NX3H1:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[C:1][S:2](=O)(=O)!@;-[NX3H0:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 "
"0.0\n"
"[*:1][S:2](=O)(=O)!@;-[NX3H1:3][*:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[*:1][S:2](=O)(=O)!@;-[NX3H0:3][*:4] 1 0.0 1 3.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX3:2]!@;-[SX2:3][!#1:4] 1 0.0 -1 2.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[SX2:3][!#1:4] -1 -0.8 -1 -0.8 -1 -1.5 -1 0.4 1 -0.1 -1 "
"0.3\n"
"[!#1:1][CX3:2]!@;-[SX3:3][!#1:4] -1 5.5 1 8.7 -1 3.1 1 5.0 1 -1.7 1 1.0\n"
"[!#1:1][CX4:2]!@;-[SX3:3][!#1:4] 1 0.0 1 0.0 1 10.4 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX3:2]!@;-[SX4:3][!#1:4] 1 0.0 1 3.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[H:1][CX4H1:2]!@;-[SX4:3][!#1:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[SX4:3][!#1:4] 1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0\n"
"[aH1:1][c:2]([aH1])!@;-[SX2:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 "
"0.0\n"
"[aH1:1][c:2]([aH0])!@;-[SX2:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 "
"0.0\n"
"[aH0:1][c:2]([aH0])!@;-[SX2:3][!#1:4] 1 -0.2 1 0.4 -1 -0.0 -1 1.9 -1 -0.0 "
"1 -1.1\n"
"[!#1:1][c:2]!@;-[SX2:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 4.4 1 0.0 1 0.0\n"
"[!#1:1][c:2]!@;-[SX3:3][!#1:4] 1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[aH1:1][c:2]([aH1])!@;-[SX4:3][!#1:4] 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[aH0:1][c:2]([aH1])!@;-[SX4:3][!#1:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 "
"0.0\n"
"[aH0:1][c:2]([aH0])!@;-[SX4:3][!#1:4] 1 0.0 1 3.3 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[!#1:1][c:2]!@;-[SX4:3][!#1:4] 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
//"[O:1]=[CX3:2]([NH1])!@;-[CH2:3][CX3:4]=O\n"
"[O:1]=[CX3:2]([NH1])!@;-[CH2:3][C:4] -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[C]\\[CX3:1]([H])=[CX3:2]([C])!@;-\\[CH2:3][C:4] 1 0.0 1 0.0 -1 5.0 1 0.0 "
"1 0.0 1 0.0\n"
"[C]\\[CX3:1]([H])=[CX3:2]([H])!@;-\\[CH1:3](C)[C:4] 1 0.0 1 0.0 -1 5.0 1 "
"0.0 1 0.0 1 0.0\n"
"[C]\\[CX3:1]([H])=[CX3:2]([H])!@;-\\[CH2:3][C:4] 1 0.0 1 0.0 -1 5.0 1 0.0 "
"1 0.0 1 0.0\n"
"[C]\\[CX3:1]([H])=[CX3:2]([H])!@;-/[CH2:3][C:4] 1 0.0 1 0.0 -1 5.0 1 0.0 "
"1 0.0 1 0.0\n"
"[N:1][C:2](=O)!@;-[CX4H2:3][CX4H2:4] 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"N[C:2](=[O:1])!@;-[CH2:3][N:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]([O-])!@;-[CX4H1:3][H:4] 1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0\n"
"[CX3H2:1]=[CX3:2]!@;-[CX3:3]=[C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CH2:3][OX2:4] 1 0.0 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CH1:3](C)[C:4] 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CH2:3][C:4] 1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CH2:3][c:4] 1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CH2:3][!#1:4] 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2]!@;-[CX3:3]=[O:4] 1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[CX3:1]=[CX3:2]!@;-[CX3:3]=[CX3:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[*^2:1]~[C^2:2]([!H])!@;-[C^2:3]~[*^2:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[*^2:1]~[C^2:2]!@;-[C^2:3]~[*^2:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[CX3:2]!@;-[CX4&r3:3]!@[!#1:4] -1 -0.7 -1 0.5 1 -0.3 -1 0.3 -1 -0.2 "
"-1 0.2\n"
"[O:1]=[CX3:2]!@;-[CX4H1&r3:3][H:4] 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[OX2:1][CX4H2:2]!@;-[CX4H2:3][N&r:4] 1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0\n"
"[OX2:1][CX4H2:2]!@;-[CX4H2:3][N:4] 1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0\n"
"[OX2:1][CX4:2]!@;-[CX4:3][N:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[OX2:1][CX4H2:2]!@;-[CX4H2:3][OX2:4] 1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 "
"0.0\n"
"[OX2:1][CX4:2]!@;-[CX4:3][OX2:4] 1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4&r:2]!@;-[CX4&r:3][!#1:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4H2:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[CX4:3][!#1:4] 1 0.0 1 0.0 1 7.0 1 0.0 1 0.0 1 0.0\n"
"[OH1:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[NH1:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 2.1 -1 -0.1 -1 -1.0 1 -0.4 1 "
"-0.1\n"
"[O:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[N:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[C:1][CX4H2:2]!@;-[CX3:3]=[O:4] 1 -1.0 1 -0.5 1 -0.2 1 -0.3 -1 0.0 1 "
"-0.3\n"
"[c:1][CX4H2:2]!@;-[CX3:3]=[O:4] -1 0.9 1 -0.3 1 -0.2 1 -0.5 -1 0.1 1 0.2\n"
"[!#1:1][CX4H2:2]!@;-[CX3:3]=[O:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6\n"
"[c:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0\n"
//"[C:1][CX4:2]!@;-[CX3:3]=[O:4]\n"
//"[!#1:1][CX4:2]!@;-[CX3:3]=[O:4]\n"
"[c:1][CX4:2]!@;-[CX3:3][C:4] 1 0.0 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0\n"
"[C:1][CX4:2]!@;-[CX3:3][c:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][CX4:2]!@;-[CX3:3][c:4] -1 -4.4 1 4.0 -1 -3.9 -1 -1.0 1 0.6 -1 -0.4\n"
"[C:1][CX4:2]!@;-[CX3:3][C:4] 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[CX3H0:3][!#1:4] 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0\n"
"[H:1][CX4H1:2]!@;-[CX3:3][!#1:4] -1 0.7 -1 0.5 1 0.3 -1 -0.3 1 0.0 1 "
"-0.1\n"
"[!#1:1][CX4H2:2]!@;-[CX3:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0\n"
"[!#1:1][CX4:2]!@;-[CX3:3][!#1:4] 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0\n"
"[c:1][c:2]!@;-[c:3][c:4]!@c 1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3\n"
"[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH0] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH1] 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[cH0:1][c:2]([cH1])!@;-[c:3]([cH0:4])[cH1] -1 -0.7 1 3.6 -1 -0.8 1 1.7 -1 "
"-0.1 1 0.2\n"
"[cH0:1][c:2]([cH0])!@;-[c:3]([cH1:4])[cH1] 1 -0.3 -1 -2.1 -1 -0.1 -1 -0.3 "
"1 0.0 -1 0.5\n"
"[cH0:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] 1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 "
"1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] -1 -0.7 1 -8.0 1 0.0 1 4.4 1 "
"0.0 1 -1.5\n"
"[nX2H0:1][c:2]!@;-[c:3][nX3H1:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][c:2]([!nX2H0])!@;-[c:3]([!nX2H0])[nX2H0:4] 1 100.0 1 0.0 1 0.0 "
"1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][c:2](a(a)(a))!@;-[c:3][nX2H0:4] 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
//"[nX2H0:1][c:2](a([CX3H0]))!@;-[c:3](a([CX3H0]))[nX2H0:4] \n"
"[nX2H0:1][c:2]!@;-[c:3][nX2H0:4] 1 0.0 -1 50.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c:2]!@;-[c:3][s,o,nX3H1:4] 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH0])!@;-[c:3][nX2H0:4] 1 0.0 1 1.7 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]!@;-[c:3]([cH0])[nX2H0:4] -1 0.9 -1 -1.0 1 -0.8 -1 0.2 -1 0.3 "
"1 -0.2\n"
"[c:1][c:2]!@;-[c:3]([cH0])[nX2H0:4] 1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0\n"
"[c:1][c:2]([cH0])!@;-[c:3][nX2H0:4] 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c:2]!@;-[c:3][nX2H0:4] 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c&r5:2]!@;-[c&r5:3][c:4] 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c&r6:2]!@;-[c&r5:3][c:4] 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c&r6:2]!@;-[c&r6:3][cH0:4] 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[c:1][c&r6:2]!@;-[c&r6:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
"[c:1][c:2]!@;-[c:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H0:3][a:4] 1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H0:3][N,O,S:4] 1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H0:3][CX3:4] 1 0.0 1 0.0 1 12.5 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H0:3][CX4:4] 1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H0:3][*:4] 1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H2:3][a:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 "
"0.3\n"
"[cH0:1][c:2]!@;-[CX4H2:3][CX3:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 "
"0.3\n"
"[cH1:1][c:2]([cH1])!@;-[CX4H2:3][CX4H1:4]C(=O)(O) 1 0.0 1 4.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[CX4H2:3][CX4:4] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]!@;-[CX4H2:3][CX4:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 "
"0.3\n"
"[cH0:1][c:2]!@;-[CX4H2:3][N,O,S:4] 1 0.3 1 1.1 -1 -1.0 1 -0.6 -1 -0.5 1 "
"0.1\n"
"[cH0:1][c:2]!@;-[CX4H2:3][!#1:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 "
"0.3\n"
"[cH0:1][c:2]!@;-[CX4H1:3][a:4] 1 0.9 1 1.2 1 0.6 1 0.4 1 0.0 1 0.1\n"
"[cH0:1][c:2]!@;-[CX4H1:3][CX4:4] 1 6.1 1 5.2 1 2.4 -1 -1.4 1 0.3 -1 0.1\n"
"[cH0:1][c:2]!@;-[CX4H1:3][CX3:4] 1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H1:3][N,O,S:4] 1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0\n"
"[cH0:1][c:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 4.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H0:3][a:4] 1 0.0 -1 -0.3 -1 -0.1 1 0.1 1 -0.0 -1 0.1\n"
"[a:1][c:2]!@;-[CX4H0:3][CX3:4] 1 0.0 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H0:3][CX4:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 3.0\n"
"[a:1][c:2]!@;-[CX4H0:3][N,O:4] 1 0.0 -1 0.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H0:3][*:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 5.0\n"
"[a:1][c:2]!@;-[CX4H2:3][a:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H2:3][CX3:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H2:3][CX4:4] 1 0.0 1 1.0 1 0.0 -1 1.1 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H2:3][N,O:4] 1 0.0 1 0.0 1 0.0 -1 0.1 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H1:3][N,O:4] 1 0.0 1 0.0 1 0.0 1 0.5 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H1:3][a:4] 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 0.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[C:3](=[N:4][CX4H1])(N[CX4H1]) 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0 -1 5.0\n"
"[a:1][c:2]!@;-[C:3](=[N:4][CX4])(N[CX4]) 1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[a:1][c:2]!@;-[C:3](=[NH0:4][CX4]) 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[C:3](=[N:4][!#1])(N[!#1]) 1 0.0 -1 0.6 1 0.0 1 0.3 1 0.0 "
"-1 -0.1\n"
"[a:1][c:2]!@;-[C:3](=[N:4][!#1])(N~[!#1]) 1 0.0 1 -0.8 1 0.0 1 0.2 1 0.0 "
"1 0.0\n"
"[nX2H0:1][c:2]!@;-[C:3](=[N:4])(-[NH1,NH2]) 1 0.0 -1 26.9 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[nX2H0:1][c:2]!@;-[C:3](=[NH1,NH2:4]) 1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]([cH0])!@;-[C:3](=[N:4]) 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]!@;-[C:3](=[N:4]) 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][c:2]!@;-[C:3](=[N:4]) 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3][a:4]C(=O)(O) 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 "
"5.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3][a:4][CX3]=O 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 "
"20.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3][nX3H1:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3][nX2H0:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3]([cH0])[cH0:4] 1 0.3 -1 -0.6 -1 0.1 -1 0.4 1 "
"-0.0 -1 0.5\n"
"[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[cH0:4]([NH1,NH2]) 1 0.0 -1 30.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[cH0:4] 1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[cH1:4] 1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[O:1]=[C:2]([O-])!@;-[c:3][a:4] 1 0.0 -1 25.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1]([OH1])[a:2]!@;-[CX3:3](=[O:4])([NX3H0,CX4H0,c]) -1 14.8 1 0.0 1 0.0 "
"1 0.0 1 0.0 1 0.0\n"
"[a:1]([NH1,NH2])[a:2]!@;-[CX3:3](=[O:4])([NX3H0,CX4H0,c]) -1 36.2 1 0.0 1 "
"0.0 1 0.0 1 0.0 1 0.0\n"
//"[c:1]([OH1])[c:2]!@;-[CX3:3](=[O:4])([NX3H0])\n"
//"[c:1]([NH1,NH2])[c:2]!@;-[CX3:3](=[O:4])([NX3H0])\n"
"[c:1]([OH1])[c:2]!@;-[CX3:3](=[O:4])([O]) 1 0.0 -1 100.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[c:1]([NH1,NH2])[c:2]!@;-[CX3:3](=[O:4])([O]) 1 0.0 -1 20.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[a:1]([OH1])[a:2]!@;-[CX3:3](=[O:4])([O]) 1 0.0 -1 100.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[a:1]([NH1,NH2])[a:2]!@;-[CX3:3](=[O:4])([O]) 1 0.0 -1 100.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[c:1]([OH1])[c:2]!@;-[CX3:3](=[O:4])([!O]) 1 0.0 -1 20.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[c:1]([NH1,NH2])[c:2]!@;-[CX3:3](=[O:4])([!O]) -1 36.5 1 0.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[a:1]([OH1])[a:2]!@;-[CX3:3](=[O:4])([!O]) 1 0.0 -1 100.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[a:1]([NH1,NH2])[a:2]!@;-[CX3:3](=[O:4])([!O]) -1 41.7 1 0.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[cH0:1]([CX3])[c:2]([cH1])!@;-[CX3:3](c)=[O:4] -1 3.1 -1 -3.3 -1 1.9 1 "
"1.6 1 -0.3 1 0.1\n"
"[cH0:1][c:2]([cH0])!@;-[CX3:3](c)=[O:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 "
"5.0\n"
"[cH0:1]([OH1])[c:2]([cH1])!@;-[CX3:3](c)=[O:4] -1 16.7 1 0.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[cH0:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4] -1 1.0 1 0.0 -1 0.7 1 0.5 -1 -0.0 "
"1 -0.3\n"
"[cH1:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4] -1 -0.1 -1 2.4 1 -0.4 -1 -1.0 1 "
"0.1 -1 -0.5\n"
"[a:1][a:2]!@;-[CX3:3](a)=[O:4] -1 -0.0 1 -0.9 -1 0.1 1 0.2 -1 0.0 -1 "
"-0.3\n"
"[s:1][c:2]!@;-[C:3]([NH1])=[O:4] -1 36.5 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH0:1](Cl)[c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4] 1 0.0 1 10.0 1 0.0 1 "
"0.0 1 0.0 1 0.0\n"
"[cH0:1](F)[c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4] 1 6.2 1 0.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[cH0:1]([OH0])[c:2]([cH1])!@;-[C:3](=O)[NH1:4] -1 60.0 1 0.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
"[cH0:1]([OH1])[c:2]([cH1])!@;-[C:3](=O)[NH1:4] 1 0.0 -1 15.0 1 0.0 1 0.0 "
"1 0.0 1 0.0\n"
//"[cH0:1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4] 1 -0.2 1 -0.9 -1 -0.4 -1 " // 27.6.16 change in functional form
//"-0.1 1 0.5 1 -0.8\n"
"[cH0:1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.1 1 0.0\n"
"[cH0:1][c:2]([cH1])!@;-[CX3:3]([NX3H0])=[O:4] 1 0.0 1 5.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[C:3]([NH1,NH2])=[O:4] 1 0.0 -1 0.5 1 0.0 1 0.0 1 " // 27.6. reduced from 1.6
"0.0 1 0.0\n"
//"[a:1][c:2]!@;-[C:3]([NH0])=[O:4]\n"
"[a:1][c:2]!@;-[C:3]([NH1,NH2])=[O:4] 1 0.0 -1 2.4 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1](F)[c:2]([cH1])!@;-[CX3:3]=[O:4] 1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1](Cl)[c:2]([cH1])!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 " // 26.6.16 reduced from 10.0
"2.0\n"
"[nX3H1:1][a:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[nX2H0:1][c:2](c)!@;-[CX3:3]([!O])=[O:4] 1 66.5 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[nX2H0:1][a:2]([nX2H0])!@;-[CX3:3]=[O:4] 1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 "
"1 0.0\n"
"[*^2]!@;-[cH0:1][c:2]([cH1])!@;-[CX3:3]=[O:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH0:1][c:2]([cH1])!@;-[CX3:3]=[O:4] 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0 1 " // 25.6.16 reduced from 10.0
"0.0\n"
"[cH0:1][c:2]([cH0])!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([cH1])!@;-[CX3:3]([CX3H0])=[O:4] 1 0.0 -1 5.9 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH1:1][c:2]([cH1])!@;-[CX3:3]=[O:4] 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[a:1][a:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[cH1:1][c:2]([nX2])!@;-[CX3:3]=[NX3:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([nX3H1])!@;-[CX3:3]=[NX2:4] 1 97.4 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([nX2])!@;-[CX3:3]=[NX2:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([cH0]([OH1]))!@;-[CX3:3]=[NX2:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 "
"0.0 1 0.0\n"
"[cH1:1][c:2]([cH0])!@;-[CX3:3]=[NX2:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH1:1][c:2]([cH1])!@;-[CX3:3]=[NX2:4] 1 0.0 -1 9.5 1 0.0 1 0.0 1 0.0 1 "
"0.0\n"
"[cH0:1][c:2]([cH0])!@;-[CX3:3]=[NX2:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 "
"-0.6\n"
"[a:1][c:2]!@;-[CX3:3]=[CX3H0:4] 1 0.0 -1 0.7 1 0.0 1 0.6 1 0.0 1 -0.5\n"
"[a:1][a:2]!@;-[CX3:3]=[CX3H2:4] 1 0.0 -1 1.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[a:1][a:2]!@;-[CX3:3]=[CX3H1:4] 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[*:1][SX2:2]!@;-[SX2:3][*:4] 1 0.0 1 12.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
// ------
// these patterns were added as part of the ET-DG work
// non-aromatic double bonds
//"[*:1][CX3:2]=[CX3:3][*:4] 1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
"[*:1][X3,X2:2]=[X3,X2:3][*:4] 1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0\n";
|
