Mercurial > repos > bgruening > sucos_clustering
view test-data/split_4.sdf @ 0:f80cfac80c53 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:58:19 -0400 |
| parents | |
| children |
line wrap: on
line source
RDKit 3D 22 25 0 0 0 0 0 0 0 0999 V2000 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 6 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 1 12 7 1 0 13 12 1 0 14 13 1 0 15 7 1 0 15 14 2 0 16 14 1 0 17 3 1 0 18 17 2 0 19 18 1 0 20 19 2 0 21 20 1 0 22 17 1 0 22 21 2 0 M END $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 5 1 1 0 7 3 1 0 9 8 2 0 10 9 1 0 11 8 1 0 12 7 1 0 12 8 1 6 12 2 1 0 13 12 1 0 13 5 1 1 14 13 1 0 14 4 1 0 15 6 1 0 15 2 2 0 15 4 1 0 16 11 2 0 17 10 2 0 17 16 1 0 18 11 1 0 19 17 1 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 4 2 1 0 6 4 1 0 7 6 1 0 7 3 1 0 8 5 1 0 8 2 2 0 8 3 1 0 9 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 16 12 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 7 3 1 1 7 5 1 0 8 4 1 6 8 7 1 0 9 6 1 0 10 8 1 0 10 6 2 0 11 6 1 0 11 5 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 13 4 1 0 14 6 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 14 1 0 18 17 1 0 M END $$$$