Mercurial > repos > bgruening > sucos_max_score
view test-data/split_1.sdf @ 5:d4c67ced6abc draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit c35334ca80c87a5078da1a6df85b34e23b80d837"
| author | bgruening |
|---|---|
| date | Wed, 15 Apr 2020 09:26:07 -0400 |
| parents | bb5365381c8f |
| children |
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RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 25.8690 10.6750 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 11.4770 18.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1650 12.4880 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1480 13.2570 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7300 13.0010 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6190 13.8450 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3280 11.9670 20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9000 11.7560 21.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1990 10.4520 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3800 10.3250 23.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7510 9.1510 24.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5930 11.5910 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2540 11.3630 25.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5710 12.5910 26.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1760 12.4110 28.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7810 12.0710 28.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5060 10.8660 27.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8170 11.0700 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3600 11.2090 19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 1 0 10 11 1 1 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 18 13 1 0 19 7 2 0 19 2 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 22.8090 9.2070 24.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4710 10.1080 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8900 9.6340 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5680 10.5170 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7580 11.8790 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3130 12.3920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5210 13.7530 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0810 14.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4470 13.3190 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2450 11.9700 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6750 11.4850 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 2 1 0 11 10 2 0 11 6 1 0 M END $$$$ RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 22.7770 9.1670 24.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 10.0140 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6770 11.3690 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2930 12.2600 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6430 11.7880 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2220 12.6270 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5740 12.1120 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3400 10.7540 19.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7580 9.9010 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4090 10.3980 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7960 9.5320 23.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 10 5 1 0 11 10 2 0 11 2 1 0 M END $$$$ RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 22.4510 9.0090 24.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5180 10.3550 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9990 11.2350 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1030 12.5320 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7060 13.0330 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1940 12.1570 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0810 10.8000 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5800 9.9040 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5550 10.3020 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9570 10.4800 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 10.2030 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 10.3660 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5090 10.8070 18.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 11.0830 18.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1090 10.9240 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 M END $$$$ RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 25.2210 12.3240 18.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2950 10.9960 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3010 10.4520 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2220 11.2280 19.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1370 10.6280 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4080 10.7370 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4270 9.8630 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7420 9.8660 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 9.4340 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 10.3610 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8510 10.3500 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1570 12.5620 19.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1500 13.1090 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 12.8500 17.2940 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 6 1 0 12 4 1 0 13 12 2 0 13 1 1 0 14 1 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 22.7740 9.2060 24.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6730 10.1680 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6480 11.5040 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5410 12.4950 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4360 12.1560 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4390 10.8180 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3390 10.4160 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4770 9.5130 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 10.1870 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 11.2540 18.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 11.8750 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 11.4120 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 11.7950 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1750 10.9440 20.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 10.0690 21.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 10.3360 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8240 9.7170 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5470 9.8480 22.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 1 0 16 12 1 0 17 16 2 0 17 9 1 0 18 6 2 0 18 2 1 0 M END $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 22.6900 9.3460 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7870 10.6500 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0810 11.5110 25.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1550 12.8130 24.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9370 13.3140 23.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 12.4490 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5360 11.0880 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2030 10.1450 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 21.9100 10.4610 20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1110 10.8820 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9310 11.3890 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0150 11.7690 17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2920 11.6680 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5080 11.1670 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4040 10.7800 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 11.0930 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 12.0650 19.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 11.9730 20.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3740 10.9330 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4890 9.9800 21.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2660 10.0830 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 19 1 0 21 16 1 0 21 20 2 0 M END $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 21.2480 11.2160 24.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 1 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 1 1 0 14 11 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 M END $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 1 1 0 6 5 1 0 7 3 1 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 13 8 1 0 13 12 2 0 5 14 1 1 15 14 1 0 16 14 2 0 17 15 1 0 18 17 1 0 19 18 1 0 20 11 1 0 M END $$$$ RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 1 1 0 5 2 1 0 6 3 2 0 7 4 1 0 8 6 1 0 8 5 2 0 9 7 1 0 10 8 1 0 M END $$$$