Mercurial > repos > bgruening > sucos_max_score
view test-data/split_3.sdf @ 1:8eab6d2b7bdf draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit 6fa2a0294d615c9f267b766337dca0b2d3637219"
| author | bgruening |
|---|---|
| date | Fri, 11 Oct 2019 18:25:27 -0400 |
| parents | bb5365381c8f |
| children |
line wrap: on
line source
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 7 6 1 0 7 5 2 0 8 6 1 0 9 8 2 0 10 9 1 0 10 7 1 0 11 9 1 0 12 10 1 0 13 12 1 0 14 13 1 0 15 14 1 0 M END $$$$ RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 8 7 1 0 10 9 1 0 10 7 2 0 11 9 1 0 11 8 2 0 12 4 1 0 13 12 2 0 14 13 1 0 15 5 1 0 15 14 2 0 16 13 1 0 M END $$$$ RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 6 3 2 0 6 2 1 0 6 1 1 0 1 7 1 6 8 5 1 0 8 1 1 0 9 4 2 0 9 2 1 0 10 4 1 0 11 7 1 0 11 5 1 0 12 9 1 0 13 10 2 0 14 13 1 0 14 12 2 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 2 4 1 6 5 3 1 0 7 4 1 0 8 5 2 0 8 6 1 0 7 9 1 1 10 7 1 0 11 9 1 0 12 9 2 0 13 10 1 0 13 2 1 0 14 2 1 0 15 14 2 0 16 14 1 0 17 16 1 0 17 6 2 0 17 1 1 0 18 11 1 0 M END $$$$ RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 2 1 0 5 2 1 0 6 3 1 0 6 4 2 0 8 3 2 0 8 7 1 0 8 5 1 0 9 5 1 0 10 6 1 1 11 10 1 0 11 12 1 1 13 12 2 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 17 12 1 0 18 11 1 0 18 10 1 0 M END $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 6 4 3 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 1 2 0 9 7 1 0 10 4 1 0 10 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 13 1 0 18 17 2 0 M END $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 6 4 3 1 0 6 5 1 0 6 3 2 0 7 6 1 0 8 7 1 0 9 7 1 0 9 1 2 0 10 4 1 0 10 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 11 13 1 6 12 14 1 6 15 14 2 0 16 15 1 0 17 16 2 0 18 17 1 0 19 18 2 0 19 14 1 0 M END $$$$ RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 1 1 0 1 5 1 6 6 2 2 0 7 2 1 0 8 3 2 0 9 4 1 0 10 6 1 0 11 7 2 0 12 8 1 0 12 9 1 0 13 8 1 0 14 10 2 0 14 11 1 0 15 14 1 0 16 15 1 0 M END $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7250 10.9910 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 4 2 1 0 4 1 1 0 5 1 1 0 6 2 1 0 6 5 1 0 7 6 2 0 8 5 1 0 4 9 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 4 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 15 1 0 M END $$$$ RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 2 0 5 2 1 0 6 5 1 0 7 1 1 0 7 6 1 0 8 3 1 0 M END $$$$