Mercurial > repos > bgruening > ctb_im_conformers
diff test-data/hits-17.sdf @ 0:b6cdd73f0c14 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:25:54 -0400 |
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| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/hits-17.sdf Tue Jul 21 05:25:54 2020 -0400 @@ -0,0 +1,602 @@ +Mpro-x0072_0 + RDKit 3D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 9.8790 -5.4960 26.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -4.3410 26.0680 S 0 0 1 0 0 0 0 0 0 0 0 0 + 7.1910 -5.0190 26.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 -3.4430 27.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -3.4980 24.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7540 -3.0340 24.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5680 -1.8260 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8760 -1.0500 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.4610 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1060 -0.7790 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 0.3180 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 1 + 2 3 2 0 + 2 4 2 0 + 2 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 8 13 1 0 + 9 10 1 0 + 13 12 2 0 + 10 11 2 0 + 11 12 1 0 +M END +$$$$ 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0 0 0 0 0 0 0 0 0 0 + 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 4 1 0 + 2 10 1 0 + 4 6 1 0 + 10 8 1 0 + 3 11 2 0 + 11 5 1 0 + 11 12 1 0 + 6 5 1 0 + 5 8 1 0 + 7 14 1 0 + 7 15 1 0 + 14 13 2 0 + 15 9 2 0 + 15 19 1 0 + 9 16 1 0 + 16 17 2 0 + 12 13 1 0 + 13 19 1 0 + 19 18 2 0 + 17 18 1 0 +M END +$$$$ +Mpro-x1249_0 + RDKit 3D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 1 4 1 0 + 2 3 2 0 + 2 8 1 0 + 4 7 1 0 + 8 15 1 0 + 8 18 1 0 + 7 9 2 0 + 7 14 1 0 + 5 12 3 0 + 12 11 1 0 + 6 16 1 0 + 6 17 1 0 + 16 15 1 0 + 17 18 1 0 + 9 10 1 0 + 14 13 2 0 + 10 11 2 0 + 11 13 1 0 +M END +$$$$