Mercurial > repos > bgruening > rdock_rbcavity

comparison test-data/input.sdf @ 5:82193638d0c5 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 6037a8c8d53839daad1b183e1ae0329862ac2c2c"
author bgruening
date Mon, 04 May 2020 07:41:40 -0400
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4:df7ba4536f77 5:82193638d0c5
1
2 RDKit 3D
3
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34 RDKit 3D
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36 16 17 0 0 0 0 0 0 0 0999 V2000
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73 RDKit 3D
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101 RDKit 3D
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133 $$$$
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135 RDKit 3D
136
137 15 16 0 0 0 0 0 0 0 0999 V2000
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170 $$$$
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172 RDKit 3D
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198 $$$$
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200 RDKit 3D
201
202 18 19 0 0 0 0 0 0 0 0999 V2000
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243 RDKit 3D
244
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273 M END
274 $$$$
275
276 RDKit 3D
277
278 16 17 0 0 0 0 0 0 0 0999 V2000
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313 $$$$
314
315 RDKit 3D
316
317 18 19 0 0 0 0 0 0 0 0999 V2000
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320 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
321 5.3250 1.4190 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
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330 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
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353 15 16 1 0
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355 M END
356 $$$$
357
358 RDKit 3D
359
360 16 17 0 0 0 0 0 0 0 0999 V2000
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372 5.7290 0.6970 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
373 5.2090 1.1130 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
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394 M END
395 $$$$
396
397 RDKit 3D
398
399 13 14 0 0 0 0 0 0 0 0999 V2000
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401 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
402 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
403 9.1480 1.1080 23.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
404 7.8240 1.0110 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
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426 11 12 1 0
427 M END
428 $$$$
429
430 RDKit 3D
431
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455 M END
456 $$$$
457
458 RDKit 3D
459
460 7 7 0 0 0 0 0 0 0 0999 V2000
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462 4.7510 1.1870 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
463 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
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475 M END
476 $$$$
477
478 RDKit 3D
479
480 15 16 0 0 0 0 0 0 0 0999 V2000
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493 7.5010 -5.7070 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
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512 M END
513 $$$$
514
515 RDKit 3D
516
517 19 21 0 0 0 0 0 0 0 0999 V2000
518 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
519 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
520 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
521 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
522 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
523 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
524 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
526 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
527 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
528 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
529 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
530 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
531 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
532 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
533 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
534 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
535 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
536 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
537 1 2 1 0
538 2 4 1 0
539 2 10 1 0
540 4 6 1 0
541 10 8 1 0
542 3 11 2 0
543 11 5 1 0
544 11 12 1 0
545 6 5 1 0
546 5 8 1 0
547 7 14 1 0
548 7 15 1 0
549 14 13 2 0
550 15 9 2 0
551 15 19 1 0
552 9 16 1 0
553 16 17 2 0
554 12 13 1 0
555 13 19 1 0
556 19 18 2 0
557 17 18 1 0
558 M END
559 $$$$
560
561 RDKit 3D
562
563 18 19 0 0 0 0 0 0 0 0999 V2000
564 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
565 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
566 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
567 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
568 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
569 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
570 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
571 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
572 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
573 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
574 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
575 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
576 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
577 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
578 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
579 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
580 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
581 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
582 1 2 1 0
583 1 4 1 0
584 2 3 2 0
585 2 8 1 0
586 4 7 1 0
587 8 15 1 0
588 8 18 1 0
589 7 9 2 0
590 7 14 1 0
591 5 12 3 0
592 12 11 1 0
593 6 16 1 0
594 6 17 1 0
595 16 15 1 0
596 17 18 1 0
597 9 10 1 0
598 14 13 2 0
599 10 11 2 0
600 11 13 1 0
601 M END
602 $$$$