Mercurial > repos > bgruening > xchem_transfs_scoring
view test-data/ligands.sdf @ 1:8d9c8ba2ec86 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/transfs commit ec28658e0e9cd92edff6e1f86427c6e80c69d572"
| author | bgruening |
|---|---|
| date | Wed, 08 Apr 2020 07:28:49 -0400 |
| parents | de29b4f35536 |
| children |
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MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 28.6216 -44.1866 73.3638 C 0 0 0 0 0 0 30.1353 -44.0328 73.4362 C 0 0 0 0 0 0 30.7597 -45.2722 73.8147 O 0 0 0 0 0 0 32.1148 -45.2860 73.9853 C 0 0 0 0 0 0 32.8758 -44.2937 74.5886 C 0 0 0 0 0 0 34.2640 -44.4447 74.6917 C 0 0 0 0 0 0 34.9396 -43.4382 75.2691 F 0 0 0 0 0 0 34.9421 -45.5768 74.2048 C 0 0 0 0 0 0 34.1425 -46.5638 73.5990 C 0 0 0 0 0 0 32.7560 -46.4133 73.4768 C 0 0 0 0 0 0 36.4169 -45.7333 74.2945 C 0 0 0 0 0 0 37.3030 -44.7299 73.8615 C 0 0 0 0 0 0 38.6916 -44.8971 73.9261 C 0 0 0 0 0 0 39.2314 -46.0682 74.4460 C 0 0 0 0 0 0 38.3836 -47.0720 74.8981 C 0 0 0 0 0 0 36.9964 -46.9076 74.8159 C 0 0 0 0 0 0 30.6590 -43.6789 72.0407 C 0 0 0 0 0 0 31.1658 -44.4817 71.2685 O 0 0 0 0 0 0 30.5050 -42.3687 71.7235 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -177.01127901,-99.92003744,40.28785274,-50.56487888,33.82101420,-44.94803558 73.75196667,2.86183962,-0.16145766,-0.25378100 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.92904 > <SCORE.INTER> -6.0525 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.4525 > <SCORE.INTER.norm> -0.318553 > <SCORE.INTRA> -0.876534 > <SCORE.INTRA.DIHEDRAL> 2.31595 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -2.03451 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0461334 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.364686 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 28.7887 -43.9849 73.4350 C 0 0 0 0 0 0 30.3065 -43.8574 73.4561 C 0 0 0 0 0 0 30.9156 -45.0596 73.9590 O 0 0 0 0 0 0 32.2669 -45.0638 74.1571 C 0 0 0 0 0 0 32.9869 -44.1547 74.9208 C 0 0 0 0 0 0 34.3766 -44.2833 75.0323 C 0 0 0 0 0 0 35.0112 -43.3585 75.7706 F 0 0 0 0 0 0 35.0968 -45.3106 74.3963 C 0 0 0 0 0 0 34.3382 -46.2150 73.6302 C 0 0 0 0 0 0 32.9505 -46.0840 73.4996 C 0 0 0 0 0 0 36.5736 -45.4404 74.4959 C 0 0 0 0 0 0 37.4235 -44.3192 74.5083 C 0 0 0 0 0 0 38.8156 -44.4525 74.5763 C 0 0 0 0 0 0 39.3943 -45.7144 74.6543 C 0 0 0 0 0 0 38.5819 -46.8416 74.6613 C 0 0 0 0 0 0 37.1920 -46.7044 74.5761 C 0 0 0 0 0 0 30.8027 -43.6753 72.0182 C 0 0 0 0 0 0 31.0161 -42.5908 71.4928 O 0 0 0 0 0 0 30.9952 -44.8471 71.3619 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -174.10824009,94.50209663,54.36816891,-37.46765750,33.97394463,-44.77747639 73.90621717,-3.11899718,0.31099324,-2.57631071 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.58301 > <SCORE.INTER> -5.95581 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.3558 > <SCORE.INTER.norm> -0.313463 > <SCORE.INTRA> -0.627208 > <SCORE.INTRA.DIHEDRAL> 2.50393 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.87917 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.033011 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.346474 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 28.0405 -44.9575 72.4733 C 0 0 0 0 0 0 29.3571 -44.5785 73.1391 C 0 0 0 0 0 0 30.3925 -45.5180 72.8010 O 0 0 0 0 0 0 31.6159 -45.3691 73.3897 C 0 0 0 0 0 0 31.9384 -44.4667 74.3944 C 0 0 0 0 0 0 33.2422 -44.4255 74.9032 C 0 0 0 0 0 0 33.4887 -43.5158 75.8596 F 0 0 0 0 0 0 34.2650 -45.2718 74.4382 C 0 0 0 0 0 0 33.9058 -46.1744 73.4200 C 0 0 0 0 0 0 32.6090 -46.2108 72.8939 C 0 0 0 0 0 0 35.6546 -45.2192 74.9613 C 0 0 0 0 0 0 36.1111 -44.1589 75.7657 C 0 0 0 0 0 0 37.4300 -44.1050 76.2325 C 0 0 0 0 0 0 38.3238 -45.1240 75.9223 C 0 0 0 0 0 0 37.8997 -46.1941 75.1439 C 0 0 0 0 0 0 36.5854 -46.2354 74.6654 C 0 0 0 0 0 0 29.8020 -43.2141 72.6031 C 0 0 0 0 0 0 30.5354 -43.0571 71.6360 O 0 0 0 0 0 0 29.2977 -42.1685 73.3054 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -175.77249050,-91.74829576,6.64128786,-12.52815848,33.04894497,-44.66945860 74.07872956,-3.10967748,-0.38404953,0.48082194 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.42381 > <SCORE.INTER> -4.71674 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -14.1167 > <SCORE.INTER.norm> -0.248249 > <SCORE.INTRA> -1.70708 > <SCORE.INTRA.DIHEDRAL> -2.25962 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -0.577266 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0898461 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.338095 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 29.0981 -44.6564 72.9248 C 0 0 0 0 0 0 30.5636 -44.3269 73.1780 C 0 0 0 0 0 0 31.2431 -45.4412 73.7829 O 0 0 0 0 0 0 32.5689 -45.3036 74.0808 C 0 0 0 0 0 0 33.1357 -44.3011 74.8563 C 0 0 0 0 0 0 34.5184 -44.2864 75.0761 C 0 0 0 0 0 0 35.0010 -43.2776 75.8193 F 0 0 0 0 0 0 35.3820 -45.2585 74.5398 C 0 0 0 0 0 0 34.7766 -46.2605 73.7587 C 0 0 0 0 0 0 33.3972 -46.2731 73.5200 C 0 0 0 0 0 0 36.8521 -45.2368 74.7542 C 0 0 0 0 0 0 37.6777 -46.3143 74.3841 C 0 0 0 0 0 0 39.0587 -46.2954 74.6138 C 0 0 0 0 0 0 39.6543 -45.1859 75.2035 C 0 0 0 0 0 0 38.8693 -44.0980 75.5655 C 0 0 0 0 0 0 37.4871 -44.1282 75.3494 C 0 0 0 0 0 0 31.2469 -44.0668 71.8318 C 0 0 0 0 0 0 31.8207 -44.9223 71.1711 O 0 0 0 0 0 0 31.1554 -42.7768 71.4213 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -179.69416828,-92.16496631,54.72913493,170.35118135,34.27026756,-44.80945713 73.95936662,3.00226334,0.31621452,-2.44914822 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.40816 > <SCORE.INTER> -5.57956 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -14.9796 > <SCORE.INTER.norm> -0.293661 > <SCORE.INTRA> -0.828596 > <SCORE.INTRA.DIHEDRAL> 0.718818 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.188 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0436103 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.337272 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 29.0873 -45.1287 72.5368 C 0 0 0 0 0 0 30.5827 -44.8732 72.6733 C 0 0 0 0 0 0 31.1287 -45.6031 73.7861 O 0 0 0 0 0 0 32.4530 -45.4396 74.0773 C 0 0 0 0 0 0 33.0026 -44.4340 74.8613 C 0 0 0 0 0 0 34.3860 -44.3912 75.0725 C 0 0 0 0 0 0 34.8510 -43.3809 75.8248 F 0 0 0 0 0 0 35.2675 -45.3374 74.5189 C 0 0 0 0 0 0 34.6793 -46.3431 73.7297 C 0 0 0 0 0 0 33.2990 -46.3836 73.4995 C 0 0 0 0 0 0 36.7381 -45.2855 74.7243 C 0 0 0 0 0 0 37.3863 -44.1312 75.2008 C 0 0 0 0 0 0 38.7757 -44.0835 75.3665 C 0 0 0 0 0 0 39.5531 -45.1995 75.0779 C 0 0 0 0 0 0 38.9420 -46.3610 74.6215 C 0 0 0 0 0 0 37.5548 -46.3988 74.4412 C 0 0 0 0 0 0 31.2850 -45.3910 71.4141 C 0 0 0 0 0 0 31.2999 -46.5634 71.0636 O 0 0 0 0 0 0 31.9000 -44.4149 70.7000 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -177.44411378,-62.99978458,85.20369975,-15.83836033,34.20264051,-45.18663180 73.81619119,2.82020601,0.20039949,-2.20979512 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.36755 > <SCORE.INTER> -6.20565 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.6056 > <SCORE.INTER.norm> -0.326613 > <SCORE.INTRA> -0.1619 > <SCORE.INTRA.DIHEDRAL> 2.51271 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.41826 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.00852107 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.335134 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 29.1137 -45.1415 72.4988 C 0 0 0 0 0 0 30.6070 -44.8812 72.6496 C 0 0 0 0 0 0 31.1496 -45.6287 73.7523 O 0 0 0 0 0 0 32.4657 -45.4472 74.0691 C 0 0 0 0 0 0 32.9852 -44.4390 74.8700 C 0 0 0 0 0 0 34.3637 -44.3768 75.1071 C 0 0 0 0 0 0 34.7993 -43.3649 75.8748 F 0 0 0 0 0 0 35.2696 -45.3055 74.5635 C 0 0 0 0 0 0 34.7115 -46.3144 73.7566 C 0 0 0 0 0 0 33.3365 -46.3742 73.5006 C 0 0 0 0 0 0 36.7352 -45.2328 74.7964 C 0 0 0 0 0 0 37.3319 -44.1544 75.4751 C 0 0 0 0 0 0 38.7169 -44.0821 75.6671 C 0 0 0 0 0 0 39.5416 -45.0999 75.2011 C 0 0 0 0 0 0 38.9820 -46.1874 74.5415 C 0 0 0 0 0 0 37.5990 -46.2474 74.3369 C 0 0 0 0 0 0 31.3198 -45.3724 71.3856 C 0 0 0 0 0 0 31.3645 -46.5418 71.0275 O 0 0 0 0 0 0 31.9076 -44.3760 70.6766 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -176.36359603,-64.47013780,84.11144681,-6.13868426,34.20908624,-45.15746767 73.84365290,2.79182088,0.19071369,-2.16983491 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.33499 > <SCORE.INTER> -6.16623 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.5662 > <SCORE.INTER.norm> -0.324539 > <SCORE.INTRA> -0.168756 > <SCORE.INTRA.DIHEDRAL> 2.21932 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.27842 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0088819 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.333421 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 29.9260 -43.7931 75.8282 C 0 0 0 0 0 0 30.0106 -43.7788 74.3073 C 0 0 0 0 0 0 30.6798 -44.9550 73.8195 O 0 0 0 0 0 0 32.0315 -45.0465 73.9923 C 0 0 0 0 0 0 32.8337 -44.1444 74.6782 C 0 0 0 0 0 0 34.2126 -44.3683 74.7725 C 0 0 0 0 0 0 34.9304 -43.4459 75.4336 F 0 0 0 0 0 0 34.8407 -45.4868 74.1953 C 0 0 0 0 0 0 34.0002 -46.3816 73.5073 C 0 0 0 0 0 0 32.6231 -46.1566 73.3938 C 0 0 0 0 0 0 36.3059 -45.7192 74.2761 C 0 0 0 0 0 0 36.8473 -46.8920 74.8337 C 0 0 0 0 0 0 38.2300 -47.0907 74.9290 C 0 0 0 0 0 0 39.1097 -46.1267 74.4492 C 0 0 0 0 0 0 38.6071 -44.9643 73.8773 C 0 0 0 0 0 0 37.2246 -44.7624 73.7993 C 0 0 0 0 0 0 28.5890 -43.8071 73.7373 C 0 0 0 0 0 0 27.9045 -44.8167 73.6368 O 0 0 0 0 0 0 28.1398 -42.5873 73.3484 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -73.02220307,-79.87983236,4.44837660,122.63179185,33.38014537,-44.89265281 74.27155283,-2.95779392,0.12629607,-2.77211043 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.31703 > <SCORE.INTER> -6.35249 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.7525 > <SCORE.INTER.norm> -0.334341 > <SCORE.INTRA> 0.0354522 > <SCORE.INTRA.DIHEDRAL> 1.60751 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -0.768302 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> 0.0018659 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.332475 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 28.0827 -45.0397 72.3707 C 0 0 0 0 0 0 29.4175 -44.6228 72.9747 C 0 0 0 0 0 0 30.4074 -45.6501 72.7907 O 0 0 0 0 0 0 31.6315 -45.4776 73.3715 C 0 0 0 0 0 0 31.9526 -44.5425 74.3463 C 0 0 0 0 0 0 33.2573 -44.4800 74.8504 C 0 0 0 0 0 0 33.5023 -43.5394 75.7768 F 0 0 0 0 0 0 34.2825 -45.3366 74.4101 C 0 0 0 0 0 0 33.9248 -46.2725 73.4219 C 0 0 0 0 0 0 32.6269 -46.3307 72.9003 C 0 0 0 0 0 0 35.6731 -45.2618 74.9279 C 0 0 0 0 0 0 36.6363 -46.2427 74.6285 C 0 0 0 0 0 0 37.9370 -46.1772 75.1424 C 0 0 0 0 0 0 38.3150 -45.1145 75.9555 C 0 0 0 0 0 0 37.3923 -44.1200 76.2565 C 0 0 0 0 0 0 36.0885 -44.1984 75.7546 C 0 0 0 0 0 0 29.9231 -43.3803 72.2348 C 0 0 0 0 0 0 30.6621 -43.4093 71.2598 O 0 0 0 0 0 0 29.4669 -42.2162 72.7620 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -174.76410836,-91.91446554,13.80147058,170.47342108,33.08681397,-44.74777983 73.97625075,-3.09476716,-0.40905355,0.44566910 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.3015 > <SCORE.INTER> -4.6646 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -14.0646 > <SCORE.INTER.norm> -0.245505 > <SCORE.INTRA> -1.63691 > <SCORE.INTRA.DIHEDRAL> -2.09319 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -0.590312 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0861531 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.331658 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 38.8472 -45.7992 74.7120 C 0 0 0 0 0 0 37.4886 -45.5884 74.0563 C 0 0 0 0 0 0 36.4557 -45.4517 75.0480 O 0 0 0 0 0 0 35.1612 -45.3584 74.6224 C 0 0 0 0 0 0 34.2764 -44.3269 74.9070 C 0 0 0 0 0 0 32.9717 -44.3671 74.4006 C 0 0 0 0 0 0 32.1640 -43.3465 74.7310 F 0 0 0 0 0 0 32.5013 -45.4231 73.5992 C 0 0 0 0 0 0 33.4221 -46.4525 73.3294 C 0 0 0 0 0 0 34.7233 -46.4285 73.8455 C 0 0 0 0 0 0 31.1121 -45.4800 73.0752 C 0 0 0 0 0 0 30.1041 -44.6117 73.5330 C 0 0 0 0 0 0 28.7916 -44.6901 73.0520 C 0 0 0 0 0 0 28.4571 -45.6290 72.0825 C 0 0 0 0 0 0 29.4334 -46.4903 71.5969 C 0 0 0 0 0 0 30.7400 -46.4197 72.0928 C 0 0 0 0 0 0 37.5240 -44.2759 73.2670 C 0 0 0 0 0 0 37.3114 -43.1723 73.7511 O 0 0 0 0 0 0 37.8233 -44.4443 71.9543 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -175.08171974,-84.77811812,-123.30231590,-11.53940358,33.77243389,-45.08461960 73.59309678,-0.14785340,0.07295472,-2.45024801 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.29997 > <SCORE.INTER> -5.91247 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -15.3125 > <SCORE.INTER.norm> -0.311182 > <SCORE.INTRA> -0.387505 > <SCORE.INTRA.DIHEDRAL> 1.04805 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -0.911532 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.020395 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.331577 $$$$ MolPort-002-851-943 rDOCK(R) 3D libRbt.so/2013.1/901 2013/11/27 19 20 0 0 0 0 0 0 0 0999 V2000 28.1301 -46.9340 70.0718 C 0 0 0 0 0 0 28.9931 -46.5530 71.2679 C 0 0 0 0 0 0 30.2845 -46.0850 70.8408 O 0 0 0 0 0 0 31.2330 -45.8494 71.7948 C 0 0 0 0 0 0 31.2492 -46.3704 73.0818 C 0 0 0 0 0 0 32.2909 -46.0377 73.9562 C 0 0 0 0 0 0 32.2332 -46.5616 75.1912 F 0 0 0 0 0 0 33.3464 -45.1837 73.5884 C 0 0 0 0 0 0 33.3007 -44.6726 72.2780 C 0 0 0 0 0 0 32.2541 -44.9867 71.4028 C 0 0 0 0 0 0 34.4439 -44.8123 74.5185 C 0 0 0 0 0 0 34.2182 -44.5848 75.8885 C 0 0 0 0 0 0 35.2544 -44.2099 76.7522 C 0 0 0 0 0 0 36.5513 -44.0721 76.2701 C 0 0 0 0 0 0 36.8109 -44.3061 74.9252 C 0 0 0 0 0 0 35.7693 -44.6642 74.0622 C 0 0 0 0 0 0 28.3209 -45.3915 72.0067 C 0 0 0 0 0 0 27.7039 -45.5051 73.0574 O 0 0 0 0 0 0 28.4756 -44.1955 71.3848 O 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > <CHROM.1> -172.56786008,103.66611308,20.57483725,-37.44652631,32.01085503,-45.35131371 73.24978757,-2.61232414,0.19661218,1.57826506 > <Name> MolPort-002-851-943 > <RI> 0 > <Rbt.Current_Directory> /home/timbo/github/im/docking-validation/targets/nudt7/expts/vscreening/NUDT7A-x0129/work/94/3883032ea0e243c22b1a7b7b149ac4 > <Rbt.Executable> rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > <Rbt.Library> libRbt.so (2013.1, Build901 2013/11/27) > <Rbt.Parameter_File> /rDock_2013.1/data/scripts/dock.prm > <Rbt.Receptor> docking.prm > <SCORE> -6.14591 > <SCORE.INTER> -4.70666 > <SCORE.INTER.CONST> 1 > <SCORE.INTER.POLAR> 0 > <SCORE.INTER.REPUL> 0 > <SCORE.INTER.ROT> 4 > <SCORE.INTER.VDW> -14.1067 > <SCORE.INTER.norm> -0.247719 > <SCORE.INTRA> -1.43925 > <SCORE.INTRA.DIHEDRAL> 0.01514 > <SCORE.INTRA.DIHEDRAL.0> 4.86231 > <SCORE.INTRA.POLAR> 0 > <SCORE.INTRA.POLAR.0> 0 > <SCORE.INTRA.REPUL> 0 > <SCORE.INTRA.REPUL.0> 0 > <SCORE.INTRA.VDW> -1.44682 > <SCORE.INTRA.VDW.0> 0.564556 > <SCORE.INTRA.norm> -0.0757498 > <SCORE.RESTR> 0 > <SCORE.RESTR.CAVITY> 0 > <SCORE.RESTR.norm> 0 > <SCORE.SYSTEM> 0 > <SCORE.SYSTEM.CONST> 0 > <SCORE.SYSTEM.DIHEDRAL> 0 > <SCORE.SYSTEM.norm> 0 > <SCORE.heavy> 19 > <SCORE.norm> -0.323469 $$$$