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+ 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
398
+ -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
399
+ -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
400
+ -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
401
+ -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
402
+ -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
403
+ -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
404
+ 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
405
+ 1 2 2 0
406
+ 2 3 2 0
407
+ 3 4 1 0
408
+ 4 5 1 0
409
+ 5 6 1 1
410
+ 5 7 1 0
411
+ 7 8 2 0
412
+ 8 9 1 0
413
+ 9 10 2 0
414
+ 10 11 1 0
415
+ 11 12 2 0
416
+ 11 13 1 0
417
+ 10 14 1 0
418
+ 14 15 2 0
419
+ 15 7 1 0
420
+ M CHG 4 1 -1 2 1 11 1 13 -1
421
+ M END
422
+ $$$$
423
+
424
+ RDKit 2D
425
+
426
+ 13 13 0 0 0 0 0 0 0 0999 V2000
427
+ 7.2990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
428
+ 6.0000 -2.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
429
+ 4.7010 -3.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
430
+ 6.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
431
+ 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
432
+ 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
433
+ 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
434
+ 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
435
+ 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
436
+ -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
437
+ -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
438
+ -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
439
+ 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
440
+ 1 2 2 0
441
+ 2 3 2 0
442
+ 2 4 1 0
443
+ 2 5 1 0
444
+ 5 6 1 0
445
+ 6 7 1 0
446
+ 7 8 1 0
447
+ 8 9 1 0
448
+ 9 10 1 0
449
+ 10 11 1 0
450
+ 11 12 1 0
451
+ 12 13 1 0
452
+ 13 8 1 0
453
+ M END
454
+ $$$$
455
+
456
+ RDKit 2D
457
+
458
+ 23 26 0 0 0 0 0 0 0 0999 V2000
459
+ -5.2020 -8.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
460
+ -4.8901 -7.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
461
+ -6.0048 -6.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
462
+ -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
463
+ -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
464
+ -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
465
+ -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
466
+ -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
467
+ 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
468
+ 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
469
+ 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
470
+ 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
471
+ 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
472
+ 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
473
+ -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
474
+ -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
475
+ -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
476
+ -2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
477
+ -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
478
+ -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
479
+ -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
480
+ -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
481
+ -4.4918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
482
+ 1 2 1 0
483
+ 2 3 2 0
484
+ 4 2 1 6
485
+ 4 5 1 0
486
+ 5 6 1 0
487
+ 7 6 1 6
488
+ 7 8 1 0
489
+ 8 9 1 1
490
+ 9 10 1 0
491
+ 10 11 2 0
492
+ 11 12 1 0
493
+ 12 13 1 0
494
+ 13 14 1 6
495
+ 13 15 1 0
496
+ 15 16 1 0
497
+ 16 17 1 0
498
+ 17 18 1 6
499
+ 17 19 1 0
500
+ 19 20 1 6
501
+ 20 21 1 0
502
+ 21 22 1 0
503
+ 22 23 1 6
504
+ 22 4 1 0
505
+ 22 7 1 0
506
+ 19 8 1 0
507
+ 17 11 1 0
508
+ M END
509
+ $$$$