Mercurial > repos > marpiech > norwich_tools_docking2
view test-data/smina/output @ 1:30e2440b2173 draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:38:19 -0400 |
| parents | 4cc079c67fab |
| children |
line wrap: on
line source
OpenBabel08231616563D 39 43 0 0 0 0 0 0 0 0999 V2000 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 4 1 0 0 0 0 5 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 19 18 2 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 23 2 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 30 29 1 0 0 0 0 31 30 2 0 0 0 0 33 32 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 39 1 0 0 0 0 37 36 1 0 0 0 0 38 36 1 0 0 0 0 39 33 1 0 0 0 0 M END > <minimizedAffinity> -13.0918808 $$$$ OpenBabel08231616563D 39 43 0 0 0 0 0 0 0 0999 V2000 7.3280 87.1680 59.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 87.0330 58.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 88.1170 58.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 89.3570 59.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 89.5670 60.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 88.4440 60.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 90.9120 60.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 91.0230 61.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 92.1970 62.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 93.3240 62.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0560 93.2750 61.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 92.0650 60.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 92.2120 63.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 91.6460 64.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5180 92.9370 63.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7350 93.9930 62.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9660 94.7860 62.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9450 94.4770 63.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7370 93.4150 64.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5330 92.6300 64.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3810 91.5120 65.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2560 95.8700 62.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3680 96.0510 61.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4030 95.4200 61.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 96.6430 61.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3360 97.0990 60.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1480 97.9280 59.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1360 98.9180 58.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3080 99.0840 58.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4740 98.2560 58.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4940 97.2820 59.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 100.1010 56.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1670 99.7450 55.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4920 100.4980 55.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3330 100.1110 54.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5200 100.3920 53.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 99.6380 53.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3380 100.0890 52.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 100.0080 54.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 22 17 1 0 0 0 0 23 24 2 0 0 0 0 23 22 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 30 2 0 0 0 0 29 28 1 0 0 0 0 30 31 1 0 0 0 0 31 26 2 0 0 0 0 32 29 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 36 35 1 0 0 0 0 37 39 1 0 0 0 0 38 36 1 0 0 0 0 39 33 1 0 0 0 0 M END > <minimizedAffinity> -10.7934837 $$$$ OpenBabel08231616563D 39 43 0 0 0 0 0 0 0 0999 V2000 4.8630 93.5280 63.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 93.8550 61.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 93.5650 61.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 92.9570 62.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2060 92.5970 63.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 92.8960 64.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 91.9460 64.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4320 92.7330 64.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5110 92.2470 65.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5250 90.9250 65.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4540 90.0860 65.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3190 90.5690 64.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5720 93.1210 65.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6050 93.6390 66.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5970 93.3540 64.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3650 94.2900 63.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4000 94.5770 62.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6460 93.8990 62.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8930 92.9540 63.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8870 92.6630 64.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2300 91.6410 65.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2430 95.5120 61.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 96.4120 61.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1540 96.4060 61.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0320 95.5070 60.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3950 97.4700 60.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4620 98.5930 59.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6440 99.5890 58.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7550 99.4680 58.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6670 98.3500 58.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4970 97.3690 59.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0010 100.4750 56.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6060 99.9660 55.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9420 100.6390 55.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5760 100.0930 54.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6030 100.3020 52.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2700 99.6270 53.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2290 99.8470 51.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6630 100.1550 54.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 23 24 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 30 2 0 0 0 0 29 28 1 0 0 0 0 30 31 1 0 0 0 0 31 26 2 0 0 0 0 32 29 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 36 35 1 0 0 0 0 37 39 1 0 0 0 0 38 36 1 0 0 0 0 39 33 1 0 0 0 0 M END > <minimizedAffinity> -10.7708292 $$$$ OpenBabel08231616563D 39 43 0 0 0 0 0 0 0 0999 V2000 9.3070 90.0430 68.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2110 88.6200 68.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0230 88.0610 67.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 88.8320 66.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0110 90.2780 66.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 90.8730 67.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8950 91.0900 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5020 92.3300 65.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4630 93.1480 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7990 92.7400 62.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 91.5070 62.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1980 90.6360 64.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1100 94.3840 64.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6880 95.1480 64.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 94.6730 63.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1900 95.4070 62.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 95.7430 61.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6500 95.3170 62.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7640 94.5770 63.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5990 94.2420 64.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8040 93.4510 65.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3660 96.4850 60.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7740 97.7030 60.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9690 98.2530 60.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8870 96.0250 59.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1120 98.4140 58.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4930 98.7810 58.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7900 99.4830 57.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7100 99.8180 56.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3520 99.4390 56.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0520 98.7510 57.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9430 100.5820 54.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1500 100.2310 54.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1950 101.3410 54.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4590 100.9620 53.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0470 100.6620 51.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0110 99.5510 51.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2490 100.3690 51.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7700 99.9250 52.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 13 1 0 0 0 0 9 8 2 0 0 0 0 10 9 2 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 15 13 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 17 16 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 23 24 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 30 2 0 0 0 0 29 28 1 0 0 0 0 30 31 1 0 0 0 0 31 26 2 0 0 0 0 32 29 1 0 0 0 0 33 34 1 0 0 0 0 33 32 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 37 39 1 0 0 0 0 38 36 1 0 0 0 0 39 33 1 0 0 0 0 M END > <minimizedAffinity> -10.5309048 $$$$ OpenBabel08231616563D 39 43 0 0 0 0 0 0 0 0999 V2000 2.4530 90.9110 67.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 90.4310 68.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 90.4520 67.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 90.9260 66.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 91.4270 65.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 91.4100 65.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 91.9310 64.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 91.7060 64.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 92.1150 63.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 92.7780 62.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 93.0330 62.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 92.6160 63.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5610 91.8390 63.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 90.8580 62.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 92.7850 63.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8430 93.8360 62.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8440 94.8540 62.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5060 94.7720 64.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 93.7180 65.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2230 92.7130 64.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 91.6190 65.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2060 95.9460 61.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3610 96.1130 61.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3740 95.4550 61.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4730 96.7380 61.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4080 97.1800 60.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3580 98.1950 60.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4170 99.2010 59.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5240 99.1980 58.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5530 98.1860 58.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 97.1950 59.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6450 100.2210 57.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3220 99.7890 55.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6070 100.5740 55.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3180 100.1070 54.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3620 100.2590 53.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0810 99.4730 53.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0550 99.8820 51.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3980 99.9240 54.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 9 8 2 0 0 0 0 10 11 1 0 0 0 0 10 9 2 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 22 17 1 0 0 0 0 23 24 2 0 0 0 0 23 22 1 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 30 2 0 0 0 0 29 28 1 0 0 0 0 30 31 1 0 0 0 0 31 26 2 0 0 0 0 32 29 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 37 1 0 0 0 0 36 35 1 0 0 0 0 37 39 1 0 0 0 0 38 36 1 0 0 0 0 39 33 1 0 0 0 0 M END > <minimizedAffinity> -10.4937725 $$$$