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C
6
H
6
O
uid
428
id
428
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
uid
430
id
430
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
429
id
429
symmetry
C
s
scaling factor
0.958
C
6
H
6
O
+
uid
431
id
431
symmetry
C
1
scaling factor
0.958
C
6
H
7
O
+
uid
432
id
432
symmetry
C
s
scaling factor
0.958
C
9
H
7
uid
493
id
493
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
uid
483
id
483
symmetry
I
soquinoline
scaling factor
0.958
C
9
H
7
N
uid
485
id
485
symmetry
C
s
scaling factor
0.958
C
9
H
8
uid
495
id
495
symmetry
C
s
scaling factor
0.958
C
9
H
7
+
uid
494
id
494
symmetry
C
s
scaling factor
0.958
C
9
H
7
N
+
uid
484
id
484
symmetry
I
soquinoline
scaling factor
0.958
C
9
H
7
N
+
uid
486
id
486
symmetry
C
s
scaling factor
0.958
C
9
H
8
+
uid
496
id
496
symmetry
C
s
+
scaling factor
0.958
C
10
H
8
-
uid
382
id
382
symmetry
D
2h
scaling factor
0.958
C
10
H
9
-
uid
383
id
383
symmetry
C
1
scaling factor
0.958
C
10
H
9
-
uid
384
id
384
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
509
id
509
symmetry
C
s
scaling factor
0.958
C
10
H
7
uid
511
id
511
symmetry
C
s
scaling factor
0.958
C
10
H
8
uid
330
id
330
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
uid
426
id
426
symmetry
C
s
scaling factor
0.958
C
10
H
7
O
uid
523
id
523
symmetry
C
s
scaling factor
0.958
C
10
H
9
uid
375
id
375
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
uid
497
id
497
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
uid
499
id
499
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
uid
527
id
527
symmetry
C
s
scaling factor
0.958
C
10
H
10
uid
331
id
331
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
uid
418
id
418
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
420
id
420
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
422
id
422
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
uid
424
id
424
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
uid
473
id
473
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
uid
475
id
475
symmetry
C
s
scaling factor
0.958
C
10
H
9
O
2
uid
399
id
399
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
400
id
400
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
401
id
401
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
402
id
402
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
403
id
403
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
404
id
404
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
405
id
405
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
406
id
406
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
407
id
407
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
408
id
408
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
409
id
409
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
uid
410
id
410
symmetry
C
1
scaling factor
0.958
C
10
H
12
uid
332
id
332
symmetry
C
2
scaling factor
0.958
C
10
H
16
uid
333
id
333
symmetry
D
2
scaling factor
0.958
C
10
H
18
uid
352
id
352
symmetry
C
2
scaling factor
0.958
C
10
H
18
uid
353
id
353
symmetry
C
2h
scaling factor
0.958
C
10
H
7
+
uid
510
id
510
symmetry
C
s
scaling factor
0.958
C
10
H
7
+
uid
512
id
512
symmetry
C
s
scaling factor
0.958
C
10
H
8
+
uid
359
id
359
symmetry
D
2h
scaling factor
0.958
C
10
H
6
O
2
+
uid
427
id
427
symmetry
C
1
scaling factor
0.958
C
10
H
7
O
+
uid
524
id
524
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
13
id
13
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
14
id
14
symmetry
C
s
scaling factor
0.958
C
10
H
9
+
uid
376
id
376
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
+
uid
498
id
498
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
+
uid
500
id
500
symmetry
C
s
scaling factor
0.958
C
10
H
8
N
+
uid
528
id
528
symmetry
C
s
scaling factor
0.958
C
10
H
10
+
uid
12
id
12
symmetry
C
1
scaling factor
0.958
C
10
H
8
O
2
+
uid
419
id
419
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
421
id
421
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
423
id
423
symmetry
C
s
scaling factor
0.958
C
10
H
8
O
2
+
uid
425
id
425
symmetry
C
1
scaling factor
0.958
C
10
H
9
N
+
uid
474
id
474
symmetry
C
s
scaling factor
0.958
C
10
H
9
N
+
uid
476
id
476
symmetry
C
s
scaling factor
0.958
C
10
H
11
+
uid
15
id
15
symmetry
C
1
scaling factor
0.958
C
10
H
11
+
uid
16
id
16
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
411
id
411
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
412
id
412
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
413
id
413
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
414
id
414
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
415
id
415
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
416
id
416
symmetry
C
1
scaling factor
0.958
C
10
H
9
O
2
+
uid
417
id
417
symmetry
C
1
scaling factor
0.958
C
10
H
12
+
uid
17
id
17
symmetry
C
2
scaling factor
0.958
C
11
H
7
N
uid
463
id
463
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
uid
465
id
465
symmetry
C
s
scaling factor
0.958
C
11
H
8
uid
525
id
525
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
uid
529
id
529
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
501
id
501
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
uid
503
id
503
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
519
id
519
symmetry
C
s
scaling factor
0.958
C
11
H
9
uid
521
id
521
symmetry
C
s
scaling factor
0.958
C
11
H
10
uid
320
id
320
symmetry
C
1
scaling factor
0.958
C
11
H
10
uid
322
id
322
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
uid
531
id
531
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
uid
505
id
505
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
uid
507
id
507
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
464
id
464
symmetry
C
s
scaling factor
0.958
C
11
H
7
N
+
uid
466
id
466
symmetry
C
s
scaling factor
0.958
C
11
H
8
+
uid
526
id
526
symmetry
C
s
scaling factor
0.958
C
11
H
7
O
+
uid
530
id
530
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
502
id
502
symmetry
C
s
scaling factor
0.958
C
11
H
8
O
+
uid
504
id
504
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
520
id
520
symmetry
C
s
scaling factor
0.958
C
11
H
9
+
uid
522
id
522
symmetry
C
s
scaling factor
0.958
C
11
H
10
+
uid
321
id
321
symmetry
C
1
scaling factor
0.958
C
11
H
10
+
uid
323
id
323
symmetry
C
1
scaling factor
0.958
C
11
H
9
O
+
uid
532
id
532
symmetry
C
1
scaling factor
0.958
C
11
H
10
O
+
uid
506
id
506
symmetry
C
s
scaling factor
0.958
C
11
H
10
O
+
uid
508
id
508
symmetry
C
s
scaling factor
0.958
C
12
H
8
N
2
-
uid
269
id
269
symmetry
D
2h
scaling factor
0.958
C
12
H
8
N
2
-
uid
270
id
270
symmetry
D
2h
scaling factor
0.958
C
12
H
8
uid
385
id
385
symmetry
C
2v
scaling factor
0.958
C
12
H
10
uid
202
id
202
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
uid
267
id
267
symmetry
D
2h
scaling factor
0.958
C
12
H
8
+
uid
386
id
386
symmetry
C
2v
scaling factor
0.958
C
12
H
10
+
uid
203
id
203
symmetry
D
2
scaling factor
0.958
C
12
H
8
N
2
+
uid
268
id
268
symmetry
D
2h
scaling factor
0.958
C
13
H
9
-
uid
52
id
52
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
-
uid
278
id
278
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
-
uid
279
id
279
symmetry
C
s
scaling factor
0.958
C
13
H
9
uid
53
id
53
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
54
id
54
symmetry
C
s
scaling factor
0.958
C
13
H
10
uid
55
id
55
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
274
id
274
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
276
id
276
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
487
id
487
symmetry
A
cridine
scaling factor
0.958
C
13
H
9
N
uid
489
id
489
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
uid
491
id
491
symmetry
C
s
scaling factor
0.958
C
13
H
9
+
uid
49
id
49
symmetry
C
3v
scaling factor
0.958
C
13
H
10
+
uid
50
id
50
symmetry
C
s
scaling factor
0.958
C
13
H
10
+
uid
51
id
51
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
+
uid
275
id
275
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
277
id
277
symmetry
C
1
scaling factor
0.958
C
13
H
9
N
+
uid
488
id
488
symmetry
C
2v
scaling factor
0.958
C
13
H
9
N
+
uid
490
id
490
symmetry
C
s
scaling factor
0.958
C
13
H
9
N
+
uid
492
id
492
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
513
id
513
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
515
id
515
symmetry
C
s
scaling factor
0.958
C
14
H
9
uid
517
id
517
symmetry
C
2v
scaling factor
0.958
C
14
H
10
uid
265
id
265
symmetry
D
2h
scaling factor
0.958
C
14
H
10
uid
273
id
273
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
338
id
338
symmetry
C
2v
scaling factor
0.958
C
14
H
12
uid
340
id
340
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
uid
477
id
477
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
uid
479
id
479
symmetry
C
1
scaling factor
0.958
C
14
H
11
N
uid
481
id
481
symmetry
C
s
scaling factor
0.958
C
14
H
16
uid
339
id
339
symmetry
D
2h
scaling factor
0.958
C
14
H
9
+
uid
514
id
514
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
516
id
516
symmetry
C
s
scaling factor
0.958
C
14
H
9
+
uid
518
id
518
symmetry
C
2v
scaling factor
0.958
C
14
H
10
+
uid
266
id
266
symmetry
D
2h
scaling factor
0.958
C
14
H
10
+
uid
365
id
365
symmetry
C
2v
scaling factor
0.958
C
14
H
12
+
uid
366
id
366
symmetry
C
2
scaling factor
0.958
C
14
H
11
N
+
uid
478
id
478
symmetry
C
2v
scaling factor
0.958
C
14
H
11
N
+
uid
480
id
480
symmetry
C
s
scaling factor
0.958
C
14
H
11
N
+
uid
482
id
482
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
271
id
271
symmetry
C
2v
scaling factor
0.958
C
15
H
10
uid
341
id
341
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
467
id
467
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
uid
469
id
469
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
uid
471
id
471
symmetry
C
s
scaling factor
0.958
C
15
H
12
uid
324
id
324
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
326
id
326
symmetry
C
1
scaling factor
0.958
C
15
H
12
uid
328
id
328
symmetry
C
1
scaling factor
0.958
C
15
H
14
uid
354
id
354
symmetry
C
1
scaling factor
0.958
C
15
H
9
N
+
uid
272
id
272
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
468
id
468
symmetry
C
2v
scaling factor
0.958
C
15
H
9
N
+
uid
470
id
470
symmetry
C
s
scaling factor
0.958
C
15
H
9
N
+
uid
472
id
472
symmetry
C
s
scaling factor
0.958
C
15
H
12
+
uid
325
id
325
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
327
id
327
symmetry
C
1
scaling factor
0.958
C
15
H
12
+
uid
329
id
329
symmetry
C
1
scaling factor
0.958
C
16
H
10
-
uid
554
id
554
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
334
id
334
symmetry
D
2h
scaling factor
0.958
C
16
H
10
uid
387
id
387
symmetry
C
2v
scaling factor
0.958
C
16
H
10
O
uid
433
id
433
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
435
id
435
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
437
id
437
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
439
id
439
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
447
id
447
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
449
id
449
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
451
id
451
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
453
id
453
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
455
id
455
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
457
id
457
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
uid
459
id
459
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
uid
461
id
461
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
uid
299
id
299
symmetry
C
2h
scaling factor
0.958
C
16
H
12
uid
335
id
335
symmetry
C
2
scaling factor
0.958
C
16
H
12
uid
337
id
337
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
uid
441
id
441
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
443
id
443
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
uid
445
id
445
symmetry
C
1
scaling factor
0.958
C
16
H
16
uid
336
id
336
symmetry
C
2v
scaling factor
0.958
C
16
H
10
+
uid
360
id
360
symmetry
D
2h
scaling factor
0.958
C
16
H
10
+
uid
388
id
388
symmetry
C
2v
scaling factor
0.958
C
16
H
10
+
uid
553
id
553
symmetry
D
2h
scaling factor
0.958
C
16
H
11
+
uid
1
id
1
symmetry
C
2v
scaling factor
0.958
C
16
H
11
+
uid
2
id
2
symmetry
C
s
scaling factor
0.958
C
16
H
11
+
uid
3
id
3
symmetry
C
s
scaling factor
0.958
C
16
H
11
+
uid
377
id
377
symmetry
C
2v
scaling factor
0.958
C
16
H
10
O
+
uid
434
id
434
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
436
id
436
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
438
id
438
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
440
id
440
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
448
id
448
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
450
id
450
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
452
id
452
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
454
id
454
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
456
id
456
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
458
id
458
symmetry
C
1
scaling factor
0.958
C
16
H
10
O
+
uid
460
id
460
symmetry
C
s
scaling factor
0.958
C
16
H
10
O
+
uid
462
id
462
symmetry
C
s
scaling factor
0.958
C
16
H
10
N
2
+
uid
300
id
300
symmetry
C
2h
scaling factor
0.958
C
16
H
12
+
uid
361
id
361
symmetry
C
2
scaling factor
0.958
C
16
H
12
+
uid
364
id
364
symmetry
C
2h
scaling factor
0.958
C
16
H
11
O
+
uid
442
id
442
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
444
id
444
symmetry
C
1
scaling factor
0.958
C
16
H
11
O
+
uid
446
id
446
symmetry
C
1
scaling factor
0.958
C
16
H
16
+
uid
362
id
362
symmetry
C
s
scaling factor
0.958
C
16
H
16
+
uid
363
id
363
symmetry
C
2v
scaling factor
0.958
C
17
H
11
N
uid
285
id
285
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
287
id
287
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
289
id
289
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
293
id
293
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
295
id
295
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
uid
297
id
297
symmetry
C
s
scaling factor
0.958
C
17
H
14
uid
342
id
342
symmetry
C
1
scaling factor
0.958
C
17
H
11
N
+
uid
286
id
286
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
288
id
288
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
290
id
290
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
294
id
294
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
296
id
296
symmetry
C
s
scaling factor
0.958
C
17
H
11
N
+
uid
298
id
298
symmetry
C
s
scaling factor
0.958
C
18
H
12
-
uid
210
id
210
symmetry
D
2h
scaling factor
0.958
C
18
H
12
-
uid
211
id
211
symmetry
C
2v
scaling factor
0.958
C
18
H
12
uid
280
id
280
symmetry
C
s
scaling factor
0.958
C
18
H
12
uid
282
id
282
symmetry
D
2h
scaling factor
0.958
C
18
H
12
uid
291
id
291
symmetry
C
2h
scaling factor
0.958
C
18
H
24
uid
355
id
355
symmetry
C
2
scaling factor
0.958
C
18
H
12
+
uid
281
id
281
symmetry
C
s
scaling factor
0.958
C
18
H
12
+
uid
283
id
283
symmetry
D
2h
scaling factor
0.958
C
18
H
12
+
uid
292
id
292
symmetry
C
2h
scaling factor
0.958
C
19
H
11
-
uid
64
id
64
symmetry
C
s
scaling factor
0.958
C
19
H
11
uid
57
id
57
symmetry
C
2v
scaling factor
0.958
C
19
H
12
uid
58
id
58
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
59
id
59
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
60
id
60
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
61
id
61
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
62
id
62
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
63
id
63
symmetry
C
s
scaling factor
0.958
C
19
H
12
uid
348
id
348
symmetry
C
1
scaling factor
0.958
C
19
H
14
uid
349
id
349
symmetry
C
1
scaling factor
0.958
C
19
H
16
uid
350
id
350
symmetry
C
1
scaling factor
0.958
C