Mercurial > repos > bgruening > ctb_im_constrained_conf_gen

comparison test-data/hits-17.sdf @ 0:9c5121dd2fd4 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:25:31 -0400
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-1:000000000000 0:9c5121dd2fd4
1 Mpro-x0072_0
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277
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316
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495 8.7670 -4.2080 26.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
496 1 2 3 0
497 2 4 1 0
498 4 5 2 0
499 4 6 1 0
500 3 13 1 0
501 3 14 1 0
502 13 12 1 0
503 14 15 1 0
504 5 10 1 0
505 6 8 2 0
506 10 9 2 0
507 8 9 1 0
508 7 9 1 0
509 7 11 1 0
510 7 15 1 0
511 11 12 1 0
512 M END
513 $$$$
514 Mpro-x1093_0
515 RDKit 3D
516
517 19 21 0 0 0 0 0 0 0 0999 V2000
518 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
519 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
520 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
521 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
522 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
523 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
524 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
526 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
527 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
528 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
529 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
530 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
531 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
532 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
533 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
534 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
535 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
536 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
537 1 2 1 0
538 2 4 1 0
539 2 10 1 0
540 4 6 1 0
541 10 8 1 0
542 3 11 2 0
543 11 5 1 0
544 11 12 1 0
545 6 5 1 0
546 5 8 1 0
547 7 14 1 0
548 7 15 1 0
549 14 13 2 0
550 15 9 2 0
551 15 19 1 0
552 9 16 1 0
553 16 17 2 0
554 12 13 1 0
555 13 19 1 0
556 19 18 2 0
557 17 18 1 0
558 M END
559 $$$$
560 Mpro-x1249_0
561 RDKit 3D
562
563 18 19 0 0 0 0 0 0 0 0999 V2000
564 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
565 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
566 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
567 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
568 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
569 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
570 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
571 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
572 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
573 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
574 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
575 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
576 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
577 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
578 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
579 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
580 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
581 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
582 1 2 1 0
583 1 4 1 0
584 2 3 2 0
585 2 8 1 0
586 4 7 1 0
587 8 15 1 0
588 8 18 1 0
589 7 9 2 0
590 7 14 1 0
591 5 12 3 0
592 12 11 1 0
593 6 16 1 0
594 6 17 1 0
595 16 15 1 0
596 17 18 1 0
597 9 10 1 0
598 14 13 2 0
599 10 11 2 0
600 11 13 1 0
601 M END
602 $$$$