CC(C)(O)C(N)Cc1ccc(S(N)(=O)=O)cc1__jxpanrjowbrek OpenBabel03232010243D 17 17 0 0 0 0 0 0 0 0999 V2000 11.4726 -0.1814 24.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5553 0.2702 22.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9597 1.6690 22.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9614 0.3150 22.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9207 -0.7356 21.9111 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8386 -1.9306 21.8653 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4598 -1.1387 22.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 -0.8251 21.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 0.0255 20.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0221 0.4831 19.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7116 0.0156 19.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 0.7305 17.9615 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 1.7411 18.8075 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3967 1.3699 16.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -0.4682 17.5005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 -0.9237 20.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 -1.3350 21.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 6 1 13 -1 M END > -72.37339912,173.50087838,67.76190371 > -59.21918706,-70.93506636,78.95858377,121.96795719,-14.04899110,-103.60449488 -167.03755556,8.44004376,0.01580544,20.41595641,0.34159052,0.58636842,2.74297593 > CC(C)(O)C(N)Cc1ccc(S(N)(=O)=O)cc1 > 4.43487e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410557/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.3676 > -17.3664 > 1 > -2.10484 > 0 > 5 > -20.61 > -1.02155 > 3.29486 > 4.78686 > 4.22537 > -0.0325552 > -0.291621 > 0 > 0 > 1.01212 > 0.256057 > 0.193816 > > 0 > -8.296 > 0 > 1.27446 > -2.27387 > -1.20207 > -0.488 > 17 > -1.31574 > receptor > 0.998564 > 0.43047868065297096 > 0.052709507004078789 > 0.80824785430186308 > dataset_14281034.dat > 9 > 4.1118561465536194 > 0.55365295811665705 > 7.6700593349905812 $$$$ CC(CCC(=N)N)Sc1ccccc1__efdudj6u0p1zo OpenBabel03232010243D 14 14 0 0 0 0 0 0 0 0999 V2000 7.1129 -1.0408 20.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -1.2043 19.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2636 -0.1415 18.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3014 1.3011 19.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 2.2747 18.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 2.3374 17.1892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 3.0505 18.3975 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3610 -2.8944 19.1854 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5534 -3.8920 20.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0846 -3.4634 21.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -4.2558 23.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 -5.4857 22.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 -5.9296 21.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1799 -5.1387 20.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 7 1 M END > -71.63464297,172.32516684,64.63840929 > -65.69133226,69.35910805,177.74741925,-61.59645695,37.95270975,5.52827795 -1.70200443,19.98548319,-1.87261052,-1.22292578,2.38466185 > CC(CCC(=N)N)Sc1ccccc1 > 4.4832e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410682/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0051 > -15.8832 > 1 > -2.08661 > 0 > 5 > -19.1887 > -1.13451 > 1.18126 > 0.0867203 > 3.38209 > 0 > 0 > 0 > 0 > 1.1379 > -1.38309 > 0.0843756 > > 0 > -8.30324 > 0 > 1.08428 > -2.24477 > -1.21316 > -0.593088 > 14 > -1.64322 > receptor > 0.996318 > 0.3557567441566179 > 0.021717569945888793 > 0.68979591836734699 > dataset_14281034.dat > 14 > 1.1892945780170225 > 0.13357815221078484 > 2.2450110038232598 $$$$ CNC(=N)NC(CO)c1ccccc1__yunuuxnaz3yhh OpenBabel03232010243D 14 14 0 0 0 0 0 0 0 0999 V2000 6.3489 1.7228 17.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 1.5188 17.9698 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 0.9896 19.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 0.8685 19.9741 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6521 0.6000 19.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 0.0090 20.9555 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7973 -1.5241 20.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 -1.8315 20.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3516 0.4329 21.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4583 -0.3243 20.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7518 0.0707 21.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 1.2221 22.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8707 1.9827 22.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5743 1.5889 22.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 4 1 M END > -72.19408607,172.78428562,66.51492362 > 88.22753143,-54.13863864,-86.98331452,-62.47950950,7.37834914,0.49405011 20.37602581,-2.80902083,0.45984684,2.43012361 > CNC(=N)NC(CO)c1ccccc1 > 4.52088e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410690/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.7579 > -10.029 > 1 > -1.343 > 0 > 3 > -13.8628 > -0.716359 > 0.575999 > -0.204341 > 4.04996 > -0.0331466 > 0 > 0 > 0 > 0.790868 > -1.59475 > 0.0411428 > > 0 > -8.30488 > 0 > 1.21521 > -2.26349 > -1.21663 > -0.593206 > 14 > -1.26842 > receptor > 0.991806 > 0.37704658312702616 > 0.065994671042013953 > 0.68809849521203836 > dataset_14281034.dat > 14 > 2.3533383465702995 > 0.15749925624810929 > 4.5491774368924895 $$$$ CCC(C(=O)N(C)Cc1ccccc1)/C(N)=N/O__zcjzpthsi9lsw OpenBabel03232010253D 18 18 0 0 0 0 0 0 0 0999 V2000 9.5410 -3.5542 24.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7144 -2.6853 23.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5897 -1.9507 22.4935 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4862 -0.9012 22.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4675 0.0316 23.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -0.8879 21.6184 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3511 -2.0040 21.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 -0.3966 20.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 0.0911 19.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -0.5147 18.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 0.0512 17.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 1.2112 18.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 1.7860 19.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 1.2264 20.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9323 -1.2838 22.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6380 -1.7454 21.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3771 -0.3583 23.0896 N 0 3 0 0 0 0 0 0 0 0 0 0 13.6400 0.2199 22.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 6 1 17 1 M END > -72.19250776,172.70798741,65.13146790 > 65.31773875,57.96136575,113.69585487,60.00320495,-158.43820328,-120.25399019 -79.94999633,9.15891325,-0.67939134,21.33613432,0.64453782,0.26267689,2.33833641 > CCC(C(=O)N(C)Cc1ccccc1)/C(N)=N/O > 3.56815e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410707/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.2902 > -12.0469 > 1 > -1.05518 > 0 > 6 > -19.8593 > -0.669273 > -2.95126 > -2.86114 > 8.94821 > 0.102119 > -0.102119 > 0 > 0 > -1.8679 > -0.412389 > -0.163959 > > 0 > -8.29201 > 0 > 1.14203 > -2.25086 > -1.2101 > -0.460667 > 18 > -1.2939 > receptor > 0.999894 > 0.52797072857073712 > 0.3161997067827943 > 0.73974175035868006 > dataset_14281034.dat > 3 > 4.6250051325128574 > 1.3740184826245931 > 7.8759917824011199 $$$$ C#CCC(CO)N=C(N)NCc1ccccc1__xqn53wd2oidci OpenBabel03232010253D 17 17 0 0 0 0 0 0 0 0999 V2000 7.3085 -1.5490 21.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7439 -0.7257 21.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 0.2621 20.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2404 0.6446 19.0557 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7007 -0.5743 18.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -0.1231 17.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 1.3845 19.6706 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1719 2.0829 18.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 2.3395 17.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 2.5017 19.5665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 2.7770 18.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 2.5295 19.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 1.4618 20.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.1892 21.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 1.9977 21.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 3.0894 20.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 3.3569 19.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -71.71317261,172.59387010,67.00355815 > 67.27712957,-56.17060024,-170.22100724,165.60247114,170.39388738,150.83661117 -37.25605141,4.16696187,1.32178707,19.64931940,0.06549871,-0.36907376,2.10071916 > C#CCC(CO)N=C(N)NCc1ccccc1 > 1.76755e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410717/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.0594 > -10.2864 > 1 > -1.30615 > 0 > 6 > -17.2455 > -0.605083 > 0.554949 > 1.97377 > 4.75161 > -0.343625 > -0.00697044 > 0 > 0 > 0.736386 > -1.71193 > 0.032644 > > 0 > -8.32798 > 0 > 1.20726 > -2.26789 > -1.22079 > -0.489881 > 17 > -1.06232 > receptor > 0.995852 > 0.56184617468953602 > 0.33253312520225647 > 0.7911592241768155 > dataset_14281034.dat > 14 > 1.9104591014205896 > 0.6775773815256203 > 3.1433408213155589 $$$$ C#CC(C)(CC)NC(=N)NCc1ccccc1__adfq4zd3d8lga OpenBabel03232010253D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4916 1.3949 20.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 2.1673 20.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 3.0678 20.0630 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3203 4.5228 20.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 2.6558 21.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 2.6634 22.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 2.9102 18.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9743 1.9163 18.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 2.1669 17.0482 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0794 0.7279 18.8013 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2063 -0.1977 18.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -1.1980 19.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5453 -2.4204 19.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 -3.3594 20.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -3.0920 21.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -1.8946 21.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 -0.9518 20.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 9 1 M END > -71.80422339,81.61385823,163.49994476 > 40.82989167,-54.80334731,-79.36411212,162.30307326,90.58847703,4.93191323 0.73696455,20.02757937,2.45401823,0.99081954,-0.97140088 > C#CC(C)(CC)NC(=N)NCc1ccccc1 > 4.54546e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410701/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.018 > -12.1244 > 1 > -1.62963 > 0 > 5 > -16.9836 > -0.713199 > 2.41289 > 0.262093 > 4.43002 > 0 > 0 > 0 > 0 > 2.28184 > -1.49603 > 0.141935 > > 0 > -2.30648 > 0 > 4.018 > -1.13982 > 0.215304 > -1.51659 > -0.135675 > 17 > -0.706939 > receptor > 0.995496 > 0.42809025996203387 > 0.047572461316009104 > 0.80860805860805862 > dataset_14281034.dat > 14 > 1.4869442052909205 > 0.14369797407768881 > 2.8301904365041528 $$$$ N#Cc1ccc(-n2nn[nH]c2=S)cn1__o8oa4mxj3nn1q OpenBabel03232010253D 14 15 0 0 0 0 0 0 0 0999 V2000 6.4642 -5.2742 21.8049 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -4.2647 21.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0460 -2.9815 20.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -1.8048 21.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0162 -0.5792 20.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6086 -0.5532 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3952 0.6660 18.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9866 0.9655 17.4410 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5807 2.0940 17.0172 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7014 2.6581 17.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 1.7787 19.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 2.1602 20.3419 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -1.7935 18.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6743 -2.9807 19.3631 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 8 1 9 1 M END > -71.66571529,172.81549241,66.97418185 > 128.15069491,5.37699754,-0.37422272,19.55407946,1.08866121,-1.06081273,2.31775757 > N#Cc1ccc(-n2nn[nH]c2=S)cn1 > 2.07639e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409937/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.3931 > -19.4507 > 1 > -3.33668 > 0.0668964 > 1 > -14.8405 > -1.38934 > 2.38519 > 5.12287 > 2.94196 > 0 > 0 > 0 > 0 > -0.176247 > -0.766973 > 0.170371 > > 0 > -8.32756 > 0 > 1.18477 > -2.26672 > -1.2131 > -0.594825 > 14 > -1.81379 > receptor > 0.991728 > 0.43833673845966403 > 0.028787447507563298 > 0.84788602941176472 > dataset_14281034.dat > 14 > 1.3716695353225885 > 0.16809751992676453 > 2.5752415507184132 $$$$ COCC(C)CNC(N)=NCc1ccccc1__2pd32a9hiqasi OpenBabel03232010253D 17 17 0 0 0 0 0 0 0 0999 V2000 10.0612 9.6546 28.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9299 8.6020 27.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0061 9.0844 26.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9140 7.9116 26.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5144 7.2297 27.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1285 6.9033 25.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0304 6.0634 24.7734 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6360 5.3821 23.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5625 5.7901 22.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3468 4.2995 23.2977 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0114 3.4189 22.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4383 2.1347 22.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5678 1.3618 21.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0285 0.1737 22.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3593 -0.2603 23.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2375 0.4868 24.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7756 1.6773 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 10 1 M END > -71.66390595,174.43084935,66.21359213 > 179.82797754,-61.16625947,158.57583112,-159.91595709,-105.00622616,154.35719113 12.14192739,4.86622808,24.68577379,1.65014456,1.14116164,0.44575465 > COCC(C)CNC(N)=NCc1ccccc1 > 3.84996e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410696/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.9895 > -13.9554 > 1 > -2.46076 > 0 > 6 > -16.9888 > -0.820906 > 2.2803 > 1.59469 > 5.91012 > 0 > 0 > 0 > 0 > 1.48295 > -2.20232 > 0.134135 > > 0 > -8.31442 > 0 > 1.03763 > -2.25823 > -1.15527 > -0.489084 > 17 > -1.17585 > receptor > 0.994706 > 0.36068996440179579 > 0.2083148105953791 > 0.51306511820821243 > dataset_14281034.dat > 2 > 2.5277730478194691 > 0.77754901802628829 > 4.2779970776126506 $$$$ CC(O)C(O)CNC(=O)c1ccc(S(N)(=O)=O)cc1__rcuhjyslnuo2j OpenBabel03232010253D 19 19 0 0 0 0 0 0 0 0999 V2000 13.8962 6.3701 21.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5333 4.9963 22.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6835 4.4954 23.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3400 5.0057 23.3269 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2748 5.7831 22.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8792 3.5862 23.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8343 3.0979 22.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5793 1.7502 22.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2132 0.8843 23.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5034 1.3622 21.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6243 0.1268 21.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6510 -0.2910 20.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 0.5224 19.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -0.0091 18.7686 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 0.5181 19.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4208 0.7671 17.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -1.4506 18.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 1.7541 20.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3824 2.1696 21.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > -70.91996681,174.31973699,65.91041858 > 179.52183008,47.16585955,174.29050645,-91.65479233,158.79435349,149.69689016 142.05311491,173.28611307,9.54535373,2.08296609,21.15982856,0.37726539,-0.66337319 -0.32009215 > CC(O)C(O)CNC(=O)c1ccc(S(N)(=O)=O)cc1 > 1.92607e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410562/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.6189 > -16.521 > 1 > -2.71092 > 0.139111 > 6 > -19.3995 > -0.869527 > -1.8312 > -2.74335 > 12.4004 > 0.0663716 > -0.0663716 > 0 > 0 > -0.685186 > 0.0886414 > -0.0963788 > > 0 > -8.26664 > 0 > 0.947637 > -2.23833 > -1.13013 > -0.435087 > 19 > -1.40099 > receptor > 0.992512 > 0.46182287676888545 > 0.31622477323543463 > 0.60742098030233627 > dataset_14281034.dat > 14 > 3.2766551779363482 > 1.1761228100474512 > 5.3771875458252456 $$$$ CNC(=NN)NCc1cc(C)ccn1__4wk72ucmdz49x OpenBabel03232010253D 14 14 0 0 0 0 0 0 0 0999 V2000 12.1466 6.5288 25.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6516 5.4377 25.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3802 4.8220 24.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8623 3.8388 23.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5259 3.2441 23.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4445 1.9857 22.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4204 0.9997 22.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3128 -0.1712 21.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3425 -1.2584 22.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2217 -0.3147 21.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2989 0.7140 21.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3908 1.8648 21.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6886 5.2210 23.8350 N 0 3 0 0 0 0 0 0 0 0 0 0 14.4717 4.5343 22.8944 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -71.14241400,172.67600566,67.82719142 > -167.74797650,50.89331208,-72.58167919,11.58581095,2.76833538,23.02703542 1.24597572,-0.02340303,0.48054943 > CNC(=NN)NCc1cc(C)ccn1 > 2.54702e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410593/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.913 > -17.6449 > 1 > -3.01183 > 0 > 3 > -15.8047 > -1.26035 > 2.03978 > -1.33273 > 4.85125 > 0.535771 > -0.535771 > 0 > 0 > 0.884522 > -1.15764 > 0.145699 > > 0 > -8.30788 > 0 > 1.19968 > -2.26202 > -1.21687 > -0.59342 > 14 > -1.70807 > receptor > 0.991644 > 0.28467063705237561 > 0.095394093519455048 > 0.47394718058529617 > dataset_14281034.dat > 12 > 2.5676834681956371 > 0.36895066558114836 > 4.766416270810125 $$$$ COC(=O)c1ccc(CC(=N)N)cc1__4g87iyxlsvv86 OpenBabel03232010253D 14 14 0 0 0 0 0 0 0 0999 V2000 12.1033 -1.2622 22.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9621 -0.9198 21.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 -1.4729 21.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6389 -2.1399 22.8785 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -1.1249 20.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9998 -0.3903 19.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 -0.0503 18.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -0.4323 19.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -0.0693 18.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 1.3804 17.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 1.8753 16.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 2.1348 18.4820 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3598 -1.1605 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3638 -1.5025 21.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 12 1 M END > -71.56514318,171.15195446,66.62776760 > 4.96002424,3.52754506,-53.53442887,91.07979742,7.92190010,-0.33060727,19.97736020 -0.78014071,-0.11443223,-0.87516948 > COC(=O)c1ccc(CC(=N)N)cc1 > 4.20713e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410469/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.9955 > -17.9713 > 1 > -2.97299 > 0 > 4 > -17.2632 > -1.28367 > 0.286736 > 0.088646 > 2.00398 > 0 > 0 > 0 > 0 > 0.242413 > 0.940302 > 0.0204812 > > 0 > -8.31093 > 0 > 1.27721 > -2.26119 > -1.2615 > -0.593638 > 14 > -1.85682 > receptor > 0.993776 > 0.37432440605132367 > 0.033971171499080743 > 0.71467764060356653 > dataset_14281034.dat > 14 > 2.8793584996624402 > 0.46994122176840969 > 5.2887757775564701 $$$$ CCCC(C)(C)NC(N)=NCc1ccccc1__hobrhnqps3nh0 OpenBabel03232010253D 17 17 0 0 0 0 0 0 0 0999 V2000 4.0006 4.1511 23.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 3.4438 21.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 3.4652 20.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 2.7767 19.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 1.3081 19.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 3.4711 18.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 2.7734 18.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 1.9294 17.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 1.8621 16.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 1.1696 18.9507 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3334 0.1460 18.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2836 0.2514 19.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3272 1.4245 20.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2332 1.5465 21.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0988 0.4975 22.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0544 -0.6778 21.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -0.8039 20.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 10 1 M END > -71.65025415,82.06834412,66.74889861 > -179.00072024,-58.40094740,82.08713280,139.50011995,-18.35752135,6.18477717 1.74283290,19.97009624,3.12795267,0.49849980,-1.83820822 > CCCC(C)(C)NC(N)=NCc1ccccc1 > 3.31789e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410669/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.9952 > -14.0832 > 1 > -2.57261 > 0 > 5 > -15.7363 > -0.828422 > 3.50214 > -0.704506 > 5.79076 > 0 > 0 > 0 > 0 > 3.8544 > -0.973029 > 0.206008 > > 0 > -5.41419 > 0 > 3.03864 > -1.56209 > 0.0338908 > -1.79186 > -0.318482 > 17 > -0.940895 > receptor > 0.995149 > 0.33934741064141444 > 0.0091493667373742892 > 0.66954545454545455 > dataset_14281034.dat > 14 > 2.0847074506542338 > 0.093546353672881707 > 4.0758685476355856 $$$$ N#Cc1ccc(C(=O)NO)nc1__ud4n0at2r0rvq OpenBabel03232010253D 12 12 0 0 0 0 0 0 0 0999 V2000 10.7955 -1.9711 21.7898 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1951 -0.9045 22.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6859 0.4098 22.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2106 1.5201 21.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7089 2.7868 21.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6708 2.8966 22.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2107 4.2421 23.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0378 4.4006 24.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7151 5.2811 22.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1903 6.5761 22.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1601 1.8315 23.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6517 0.6150 23.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > -71.69115378,172.70132612,66.89998638 > 178.28037275,7.89737460,12.40809316,2.47133463,22.68948501,2.03090909,0.81254145 2.96231362 > N#Cc1ccc(C(=O)NO)nc1 > 4.44552e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410421/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.4098 > -11.7144 > 1 > -1.49792 > 0.0370438 > 1 > -13.2067 > -0.976203 > 0.632769 > 0.0776333 > 0.00401959 > 0 > 0 > 0 > 0 > 0.593953 > 0.474024 > 0.0527308 > > 0 > -8.32815 > 0 > 1.19041 > -2.2667 > -1.21657 > -0.694012 > 12 > -1.61748 > receptor > 0.999474 > 0.26500584531716109 > 0.081670200694137302 > 0.44834148994018486 > dataset_14281034.dat > 13 > 2.2768632421156769 > 0.37548953187024353 > 4.1782369523611109 $$$$ N=C(N)CNS(=O)(=O)c1ccccc1__zuzsxkzsk69yu OpenBabel03232010253D 14 14 0 0 0 0 0 0 0 0999 V2000 5.6863 2.4014 17.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 2.3448 18.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 3.2009 18.3058 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8866 1.2515 19.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -0.0814 18.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3552 -0.7938 18.3419 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 -2.0448 17.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 0.2334 17.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9223 -1.1345 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 -1.8199 20.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 -2.1080 22.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8329 -1.7217 22.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6672 -1.0528 21.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2154 -0.7586 20.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -70.17358599,172.25862217,68.85067239 > -59.39126976,97.66430640,-178.20512810,50.54262239,6.22928443,-0.14145126 19.28215944,-2.69502170,-1.03404066,1.33141215 > N=C(N)CNS(=O)(=O)c1ccccc1 > 1.92566e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410698/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.0135 > -12.5783 > 1 > -2.04607 > 0.0549816 > 4 > -15.2966 > -0.898453 > -4.2052 > 0.52838 > 3.70489 > -1.06209 > -0.0256184 > 0 > 0 > -0.858277 > -0.938338 > -0.300371 > > 0 > -8.23 > 0 > 1.21439 > -2.24462 > -1.20549 > -0.587857 > 14 > -1.78668 > receptor > 0.992035 > 0.46836359494370106 > 0.11542920085632348 > 0.82129798903107865 > dataset_14281034.dat > 14 > 2.0624329323755752 > 0.65262962801036795 > 3.4722362367407817 $$$$ N/C(=N/O)C1CCCN(Cc2ccsc2)C1__mhxv35vyynaoj OpenBabel03232010253D 16 17 0 0 0 0 0 0 0 0999 V2000 12.1948 3.6591 24.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8280 4.6529 23.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0627 4.4867 23.2838 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7704 5.5358 22.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1043 5.9675 23.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2404 6.8032 24.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3349 6.3106 26.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9030 6.0508 25.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8970 5.1221 24.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5029 4.8271 23.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 3.5837 23.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2288 2.4015 23.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0675 1.4183 22.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 1.8884 21.2401 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 3.4054 21.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6179 5.7585 23.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 2 1 1 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 3 1 M END > -72.01070477,174.11692415,65.46394912 > 83.55748919,59.07976188,-161.55008883,40.89341679,10.57535383,4.32511984 23.46480794,-0.67945742,-0.13575171,-2.41116694 > N/C(=N/O)C1CCCN(Cc2ccsc2)C1 > 2.91853e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410294/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.0336 > -16.8305 > 1 > -3.00565 > 0.0681473 > 3 > -15.352 > -1.05191 > -0.904653 > -0.249413 > 4.09535 > 0.0282687 > -0.839945 > 0 > 0 > -0.87606 > -0.623937 > -0.0565408 > > 0 > -8.29851 > 0 > 1.05032 > -2.2527 > -1.16448 > -0.518657 > 16 > -1.6271 > receptor > 0.998603 > 0.26559902624997356 > 0.016804724547297138 > 0.51439332795265003 > dataset_14281034.dat > 13 > 1.378663556103904 > 0.028641416660848462 > 2.7286856955469605 $$$$ CCCN(C)CCNC(N)=NCc1ccccc1__iklsp9qaar94w OpenBabel03232010253D 18 18 0 0 0 0 0 0 0 0999 V2000 10.1530 8.4350 30.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9689 8.3463 28.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4700 8.3865 29.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3577 8.2954 27.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7535 8.5804 28.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3214 6.9251 27.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8903 6.8674 25.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 5.4845 25.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8236 5.0312 24.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6914 5.6807 23.3528 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1445 3.9574 23.7070 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1731 3.4475 22.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3203 1.9571 22.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3811 1.3878 23.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5451 0.0047 23.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6559 -0.8261 22.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5956 -0.2727 21.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4219 1.1081 21.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -71.71412115,175.05957551,65.92034586 > 179.54981757,170.13663757,122.47256513,-167.98839578,-147.39711313,135.32240724 -54.15290348,12.57649033,4.74342138,25.12399398,1.57531984,0.56715753,0.69247152 > CCCN(C)CCNC(N)=NCc1ccccc1 > 4.25177e+07 > /data/dnb02/galaxy_db/job_working_directory/007/410/7410711/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.385 > -11.0176 > 1 > -1.35496 > 0 > 7 > -18.8107 > -0.612088 > 0.935817 > 4.30747 > 4.91661 > 0 > 0 > 0 > 0 > -1.21792 > 0.185674 > 0.0519898 > > 0 > -8.30323 > 0 > 0.994039 > -2.2553 > -1.13223 > -0.461291 > 18 > -1.02139 > receptor > 0.993611 > 0.29230114424297537 > 0.03604162128121579 > 0.54856066720473495 > dataset_14281034.dat > 13 > 2.3404076153888433 > 0.44866724273732195 > 4.2321479880403636 $$$$ COC(C(=O)O)C(C)(C)c1ccc(S(N)(=O)=O)cc1__2bnzld6oc5u3m OpenBabel03232010253D 19 19 0 0 0 0 0 0 0 0999 V2000 8.6822 3.6793 25.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3919 3.1786 24.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5638 1.9787 24.0829 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1062 2.3407 24.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4538 3.1470 23.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7529 1.7866 25.6328 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6198 1.2252 22.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 0.0321 22.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1671 2.1219 21.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 0.7451 22.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2227 1.3542 22.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5046 0.8445 22.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6614 -0.2877 21.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2740 -0.9639 21.6066 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1994 -2.3490 22.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3792 -1.4063 20.2363 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2510 -0.0921 22.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5540 -0.8893 21.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 -0.3799 21.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 6 -1 M END > -76.81158513,-179.07847699,60.62152901 > 70.41343116,60.72198703,-174.91085261,-24.25946127,106.80473244,172.07627088 9.72315316,0.73379848,22.77047796,-2.56712064,0.08598931,-2.37692817 > COC(C(=O)O)C(C)(C)c1ccc(S(N)(=O)=O)cc1 > 3.82544e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409649/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7916 > -1.809 > 1 > 0 > 0 > 6 > -13.209 > -0.0952104 > -0.164686 > 0.72851 > 3.30956 > 0 > 0 > 0 > 0 > -0.528941 > 0.986697 > -0.00866771 > > 0 > -18.8179 > 0 > 1.38423 > -3.87756 > -6.32631 > -0.990416 > 19 > -1.09429 > receptor > 0.994265 > 0.36767183602453035 > 0.056932700188100593 > 0.67841097186096011 > dataset_14281034.dat > 12 > 3.0334473873990837 > 0.30038539276444687 > 5.7665093820337212 $$$$ CC(F)CCN=C(N)NCc1ccccc1__wbnms9nvdpmlx OpenBabel03232010253D 16 16 0 0 0 0 0 0 0 0999 V2000 13.4263 -1.3562 21.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6084 -0.0814 21.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4892 -0.3131 22.7262 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3639 1.0746 22.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5947 2.3783 22.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2786 3.5100 23.0852 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7886 4.7759 23.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6661 5.0659 22.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4414 5.7226 23.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 6.9897 24.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3073 6.8848 25.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 6.4708 25.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4886 6.3581 27.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3135 6.6375 28.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6349 7.0247 28.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1306 7.1500 26.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 6 1 M END > -78.76433162,-179.90779596,60.63819297 > 170.35641510,178.54266194,-178.59965051,94.72385666,-89.73057427,12.39983792 4.08712846,24.24589576,1.34704898,-1.17957301,-2.76893360 > CC(F)CCN=C(N)NCc1ccccc1 > 4.45991e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409850/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.5116 > -11.3301 > 1 > -1.38605 > 0.0135056 > 5 > -17.085 > -0.708131 > 0.590535 > 1.55632 > 4.95825 > 0 > 0 > 0 > 0 > -0.187628 > -0.993768 > 0.0369084 > > 0 > -18.7721 > 0 > 1.6755 > -3.89558 > -6.36485 > -1.17325 > 16 > -1.84448 > receptor > 0.993269 > 0.33301585767626729 > 0.06206863174775723 > 0.60396308360477735 > dataset_14281034.dat > 13 > 2.3025570708763108 > 0.26157649819702905 > 4.3435376435555932 $$$$ CC(NO)c1ccc(S(N)(=O)=O)cc1__46h5x4ekguosc OpenBabel03232010263D 14 14 0 0 0 0 0 0 0 0999 V2000 13.1753 4.9255 21.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8222 3.8707 22.2049 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1201 4.5135 23.5431 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9245 4.7654 24.3102 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9733 2.6152 22.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5407 1.3234 22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7444 0.1959 22.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3704 0.3434 22.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3783 -1.0974 23.0432 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0909 -2.1769 21.9802 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6383 -1.5809 24.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0464 -0.8410 22.5403 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7762 1.6041 22.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5778 2.7313 22.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -75.41159501,-179.99057664,60.51354095 > 71.63976322,143.20608261,-70.17725787,-41.20482434,-65.27929171,11.85937571 1.29769182,22.81493238,-0.99156282,-0.52302925,-2.84683729 > CC(NO)c1ccc(S(N)(=O)=O)cc1 > 4.52053e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409668/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -38.8029 > -18.1323 > 1 > -2.91344 > 0 > 4 > -17.6266 > -1.29517 > -1.82134 > -1.87571 > 4.37165 > 0 > 0 > 0 > 0 > -0.883483 > 0.805585 > -0.130095 > > 0 > -18.8492 > 0 > 1.18242 > -3.8747 > -6.26642 > -1.34637 > 14 > -2.77164 > receptor > 0.999693 > 0.3223410851441203 > 0.1203982350454013 > 0.52428393524283934 > dataset_14281034.dat > 2 > 3.1014325927746498 > 0.63536688674255859 > 5.567498298806739 $$$$ CC(C)(CNO)c1ccccc1__fsts6qd3hkibf OpenBabel03232010263D 12 12 0 0 0 0 0 0 0 0999 V2000 6.7412 -3.0547 24.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -3.3373 24.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -2.6510 26.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 -4.8695 25.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8401 -5.2273 25.4413 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9603 -6.6363 25.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2029 -2.8104 23.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5433 -2.5021 24.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3997 -1.9772 23.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9438 -1.7541 21.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6304 -2.0723 21.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7704 -2.6002 22.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 5 1 M END > -75.53858840,179.88439377,60.50886279 > 179.77459393,155.70209104,175.97177826,157.14214580,9.34437901,-3.40441157 24.19834107,1.84197964,-0.37941405,2.44724686 > CC(C)(CNO)c1ccccc1 > 3.51824e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409844/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.1971 > -7.31666 > 1 > -1.03515 > 0 > 3 > -12.1971 > -0.609721 > 0.970596 > 0.223881 > 0.981411 > 0 > 0 > 0 > 0 > 0.858655 > 0.699192 > 0.080883 > > 0 > -18.851 > 0 > 1.1998 > -3.87702 > -6.26908 > -1.57092 > 12 > -2.09976 > receptor > 0.999112 > 0.31538481339320162 > 0.12177721075173377 > 0.50899241603466949 > dataset_14281034.dat > 15 > 1.8940578911716521 > 0.15677700342938206 > 3.6313387789139222 $$$$ N=C(NCCc1ccccn1)NCc1ccccc1__ei1ozjoribdy3 OpenBabel03232010263D 19 20 0 0 0 0 0 0 0 0999 V2000 14.3520 5.1805 21.4106 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7211 4.7346 22.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0605 5.6415 23.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8928 5.5744 24.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5660 6.9420 25.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4570 6.8774 26.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2187 6.9550 27.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1752 6.9304 28.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3609 6.8325 29.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5489 6.7576 28.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6241 6.7753 27.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7935 3.4242 22.7858 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7454 2.6635 23.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7843 1.2755 22.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9698 0.5302 22.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9963 -0.7362 22.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8445 -1.2640 21.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6645 -0.5285 21.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6341 0.7358 22.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 1 1 M END > -74.83161731,-68.72997210,60.57125098 > 159.22727227,-177.51621991,-106.67896879,147.37517859,54.45532525,12.89344066 4.00898282,24.49361867,-1.38467236,1.21517181,0.55093236 > N=C(NCCc1ccccn1)NCc1ccccc1 > 4.09414e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409448/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.0884 > -17.0147 > 1 > -0.572642 > 0 > 5 > -25.4677 > -0.895511 > 0.590082 > -1.04685 > 5.79016 > 0 > 0 > 0 > 0 > 1.11351 > -1.59415 > 0.031057 > > 0 > -15.6638 > 0 > 1.46721 > -3.41043 > 0.273251 > -6.16822 > -0.824411 > 19 > -1.68887 > receptor > 0.995334 > 0.34111795037331522 > 0.17226083840249076 > 0.5099750623441397 > dataset_14281034.dat > 2 > 2.6062713522954186 > 0.79465678974212317 > 4.4178859148487142 $$$$ CCNc1cc(C(=O)NO)ccn1__398mzsobqknn3 OpenBabel03232010263D 13 13 0 0 0 0 0 0 0 0999 V2000 7.8176 -0.4323 20.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2191 -0.2616 20.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 0.8751 21.6254 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5681 1.2196 22.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1323 2.4224 21.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4148 2.7182 22.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0534 3.9906 21.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5539 4.6461 20.8323 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1780 4.3802 22.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7486 5.6141 22.0479 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0792 1.8007 22.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4171 0.6352 23.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1685 0.3424 22.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 3 1 M END > -75.19849899,-179.76661162,60.54386116 > -171.93199094,111.71861906,-11.52312493,134.95481358,11.66256791,2.21363491 21.85926352,2.63374820,0.60120382,2.55266975 > CCNc1cc(C(=O)NO)ccn1 > 1.64391e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409538/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.0241 > -11.0792 > 1 > -1.78134 > 0 > 3 > -13.4226 > -0.852245 > -1.10564 > 0.187482 > 2.92588 > 0 > 0 > 0 > 0 > -1.19938 > 1.32739 > -0.0850489 > > 0 > -18.8393 > 0 > 1.15399 > -3.86464 > -6.27653 > -1.44918 > 13 > -2.38647 > receptor > 0.999107 > 0.21199870205774932 > 0.042593229542443649 > 0.38140417457305498 > dataset_14281034.dat > 13 > 2.2366112847561874 > 0.20639051267510947 > 4.2668320568372655 $$$$ CC(N)C(C)NC(=O)c1ccc(S(N)(=O)=O)cc1__x1f60608cy4b6 OpenBabel03232010263D 18 18 0 0 0 0 0 0 0 0999 V2000 13.5572 2.2355 22.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8467 3.5717 22.4542 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7405 4.2088 21.1069 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4296 3.4477 23.0978 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8635 4.8037 23.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 2.7713 22.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1331 1.4475 22.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 0.7423 23.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1257 0.9073 21.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0305 -0.4797 21.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -0.9979 20.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1976 -0.1243 19.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 -0.7820 18.5800 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -1.6405 19.4641 N 0 5 0 0 0 0 0 0 0 0 0 0 5.3961 0.4430 18.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 -1.5586 17.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 1.2598 19.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2436 1.7790 20.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 3 1 14 -1 M END > -74.84060858,82.83646916,60.53302087 > -60.59859412,168.97591722,102.56737945,159.17309906,65.31650610,-57.19483572 8.96331828,1.11366762,20.77852545,-0.39985073,0.65754006,2.92154111 > CC(N)C(C)NC(=O)c1ccc(S(N)(=O)=O)cc1 > 2.75147e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409694/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.2923 > -12.4156 > 1 > -0.753843 > 0.0218547 > 5 > -20.3618 > -0.689757 > -2.41823 > -4.13031 > 9.12873 > 0.0670476 > -0.0670476 > 0 > 0 > -0.581034 > -0.126422 > -0.134346 > > 0 > -15.4584 > 0 > 3.34191 > -3.42136 > 0.331773 > -7.15561 > -0.858801 > 18 > -1.6829 > receptor > 0.991486 > 0.33193274254382987 > 0.05624152406731011 > 0.60762396102034966 > dataset_14281034.dat > 3 > 2.9748815034197995 > 0.52099651277556491 > 5.4287664940640328 $$$$ ONCc1ccncn1__r25rvis1li6k7 OpenBabel03232010263D 9 9 0 0 0 0 0 0 0 0999 V2000 12.9340 4.6510 24.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0635 4.4474 23.5172 N 0 3 0 0 0 0 0 0 0 0 0 0 13.6640 3.6713 22.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2780 2.2239 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9742 1.8656 22.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6969 0.5255 23.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6188 -0.4371 22.9117 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8456 -0.0422 22.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1932 1.2385 22.3452 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M CHG 2 2 1 9 1 M END > -75.11921390,80.24598370,60.53139633 > -173.82749139,-68.15543352,85.05396666,13.19127779,2.14557520,22.99412235 1.40843924,0.43362104,0.28368523 > ONCc1ccncn1 > 4.32925e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409149/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.2481 > -13.8902 > 1 > -1.81552 > 0.000513301 > 2 > -15.12 > -1.54336 > 0.117478 > 0.223487 > 0.755686 > 0 > 0 > 0 > 0 > 0.00573472 > -0.878762 > 0.0130531 > > 0 > -15.4753 > 0 > 2.94688 > -3.4269 > 0.370953 > -7.15206 > -1.71948 > 9 > -3.24979 > receptor > 0.995790 > 0.25503276261819263 > 0.0088443583435765076 > 0.50122116689280871 > dataset_14281034.dat > 13 > 1.9395101966721549 > 0.21284466466034391 > 3.666175728683966 $$$$ COC(=O)c1cccc(C(=N)NO)c1__jbdrg5egve1by OpenBabel03232010263D 14 14 0 0 0 0 0 0 0 0999 V2000 9.4270 -3.6223 24.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5171 -2.8496 23.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4373 -1.5180 23.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5543 -0.9262 24.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6208 -0.8241 23.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5733 -1.5045 22.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6629 -0.8182 21.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8074 0.5520 22.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8757 1.2649 22.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0618 2.7190 23.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2571 3.2908 24.0840 N 0 3 0 0 0 0 0 0 0 0 0 0 14.0210 3.3587 22.5354 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2895 4.7172 22.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7768 0.5553 23.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 11 1 M END > -76.39403748,81.11053760,60.66841634 > 0.97488639,5.37360824,-170.96622664,14.54716931,12.10773884,0.37221448,23.21463372 2.20895913,-0.57658516,-2.90284776 > COC(=O)c1cccc(C(=N)NO)c1 > 2.52332e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409639/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.0581 > -11.4709 > 1 > -0.831468 > 0 > 3 > -17.0439 > -0.819347 > -1.13846 > -3.66105 > 4.35932 > 0 > 0 > 0 > 0 > 0.692069 > 1.64155 > -0.0813184 > > 0 > -15.4488 > 0 > 3.26525 > -3.41024 > 0.357831 > -7.27571 > -1.10348 > 14 > -2.00415 > receptor > 0.999985 > 0.38621866315335418 > 0.22302280640038522 > 0.54941451990632317 > dataset_14281034.dat > 1 > 3.9121595585690629 > 1.623576386048593 > 6.2007427310895329 $$$$ Cc1ccnc(N(C)C(C)C/C(N)=N/O)c1__ynd7l9pz8ibk9 OpenBabel03232010263D 16 16 0 0 0 0 0 0 0 0999 V2000 8.9757 0.9577 25.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 2.1877 24.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 2.4997 23.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 3.6448 22.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 4.4780 22.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 4.0999 23.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1123 4.7866 22.7362 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4167 5.9230 23.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2035 3.8205 22.3055 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1899 4.6359 21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9808 3.1201 23.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1355 1.6361 23.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4693 0.8473 24.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9572 1.1871 22.4213 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1963 -0.1818 22.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9891 3.0135 24.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 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 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 7 1 14 1 M END > -74.33641460,179.37250110,60.58087736 > 95.69911867,160.49957765,130.34966162,-107.92689794,-65.00291344,11.14367637 2.87138033,23.17578269,2.79117403,0.25065153,-0.28598625 > Cc1ccnc(N(C)C(C)C/C(N)=N/O)c1 > 3.18606e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409809/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.5173 > -10.4759 > 1 > -1.01797 > 0 > 4 > -16.4148 > -0.654742 > -1.21827 > 1.35861 > 6.38789 > 0 > 0 > 0 > 0 > -1.89757 > 2.37573 > -0.0761416 > > 0 > -18.8232 > 0 > 1.04235 > -3.8296 > -6.32369 > -1.17645 > 16 > -1.90733 > receptor > 0.999206 > 0.38444711562892314 > 0.022746623796370151 > 0.74614760746147613 > dataset_14281034.dat > 13 > 2.5283944733116281 > 0.28442666870905403 > 4.7723622779142012 $$$$ N=C(N)NCc1ccncn1__rul4j3bbbzwl9 OpenBabel03232010263D 11 11 0 0 0 0 0 0 0 0999 V2000 13.0778 5.1181 24.5055 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4484 4.4575 23.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1876 5.1033 22.4970 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0631 3.1774 23.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4189 2.3718 22.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0950 0.9075 22.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8841 0.5137 22.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 -0.8499 22.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5422 -1.7381 22.5596 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7013 -1.3055 22.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0289 0.0012 21.9288 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M CHG 2 3 1 9 1 M END > -75.66586337,179.64416225,60.52415968 > 168.07914264,45.24474350,13.11449998,1.70632242,22.79038288,1.40157193,0.70004784 0.28040867 > N=C(N)NCc1ccncn1 > 2.93825e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409153/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.5246 > -12.8935 > 1 > -1.12014 > 0.190209 > 2 > -17.4361 > -1.17213 > 0.217886 > -0.108236 > 3.09644 > 0 > 0 > 0 > 0 > 0.272004 > -0.548096 > 0.0198078 > > 0 > -18.849 > 0 > 1.21792 > -3.87259 > -6.29119 > -1.71355 > 11 > -2.86588 > receptor > 0.997818 > 0.28768155465734335 > 0.067067796166615332 > 0.50829531314807141 > dataset_14281034.dat > 2 > 2.4545157234448745 > 0.35145266917758555 > 4.5575787777121626 $$$$ Cc1ccncc1CN/C(N)=N/O__7q7fbf3s2kx0e OpenBabel03232010263D 13 13 0 0 0 0 0 0 0 0999 V2000 10.1006 2.0329 21.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9977 1.3643 22.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5128 0.2362 23.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3227 -0.3956 24.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5650 0.0260 24.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0269 1.1000 23.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3065 1.8063 22.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 2.9706 22.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3422 3.9784 23.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6962 5.1532 23.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6169 5.4787 22.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1628 6.0075 24.2994 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6258 7.2593 24.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -75.59196431,-179.48780327,60.47840038 > 120.52393444,-105.45870668,94.45421482,12.11284917,3.01107099,23.31269034 1.86850373,0.77940465,3.01742579 > Cc1ccncc1CN/C(N)=N/O > 4.14903e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409774/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.6535 > -13.092 > 1 > -2.06207 > 0 > 2 > -13.481 > -1.00708 > -2.73097 > -4.00473 > 7.06956 > 0 > 0 > 0 > 0 > -0.728608 > -0.492845 > -0.210075 > > 0 > -18.8305 > 0 > 1.20818 > -3.89268 > -6.19951 > -1.4485 > 13 > -2.66565 > receptor > 0.999883 > 0.36205289014413544 > 0.22286354426342619 > 0.50124223602484475 > dataset_14281034.dat > 2 > 2.7703366442745567 > 0.83802138423119932 > 4.7026519043179134 $$$$ COC(=O)c1ccc(CNO)cc1__th27wmvlccrk8 OpenBabel03232010263D 13 13 0 0 0 0 0 0 0 0999 V2000 10.4485 -2.5974 23.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8417 -1.2448 23.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0904 -1.1185 22.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8352 -2.0281 22.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4595 0.3186 22.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4504 1.2768 22.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7347 2.6407 22.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0369 3.0677 22.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3504 4.5333 22.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4060 5.2325 23.5291 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2912 6.6611 23.3761 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0488 2.1051 22.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7631 0.7417 22.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 10 1 M END > -75.67777139,80.72341183,60.60965424 > 4.65731207,-11.58877106,74.93378788,-162.10869455,-89.12574267,12.51604182 1.56059552,22.79950992,1.84406548,-0.39880110,-3.02516115 > COC(=O)c1ccc(CNO)cc1 > 3.46581e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409663/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3412 > -9.17097 > 1 > -0.422502 > 0 > 4 > -17.1345 > -0.705459 > 1.2726 > 1.48967 > 1.09329 > 0 > 0 > 0 > 0 > 0.527761 > 0.834881 > 0.0978922 > > 0 > -15.4429 > 0 > 3.10079 > -3.41476 > 0.363701 > -7.2016 > -1.18791 > 13 > -1.79548 > receptor > 0.999746 > 0.35029079608746155 > 0.16051980020787882 > 0.54006179196704429 > dataset_14281034.dat > 2 > 3.0135973716175632 > 0.72999230259595338 > 5.2972024406391736 $$$$ Cc1ccncc1C(=N)NO__lv2q8mn68qg7v OpenBabel03232010263D 11 11 0 0 0 0 0 0 0 0999 V2000 10.9256 3.4247 24.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7811 2.2886 23.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4987 1.0106 24.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2333 -0.0784 23.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2384 0.0244 22.9101 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5123 1.2572 22.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8231 2.4280 22.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1993 3.6925 22.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6250 4.0172 20.9406 N 0 3 0 0 0 0 0 0 0 0 0 0 14.0956 4.4819 22.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4551 5.7163 22.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 9 1 M END > -75.50492991,179.24531073,60.50895312 > -89.93918033,167.62795029,12.80757955,2.69825779,22.86184190,2.00380986,-0.66212765 3.05978998 > Cc1ccncc1C(=N)NO > 3.45066e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409720/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.9727 > -15.1879 > 1 > -1.81576 > 0 > 1 > -15.4143 > -1.38072 > 2.06795 > 6.90067 > 6.13983 > 0 > 0 > 0 > 0 > -1.38239 > 0.197293 > 0.187995 > > 0 > -18.8528 > 0 > 1.19789 > -3.8699 > -6.29404 > -1.71389 > 11 > -2.90661 > receptor > 0.999453 > 0.35512221943392813 > 0.22662768233529718 > 0.48361675653255909 > dataset_14281034.dat > 2 > 2.334186070871588 > 0.59794175403863559 > 4.0704303877045405 $$$$ N[C@@H](c1ccccc1)P(=O)(O)O__drcauhho1irzo OpenBabel03232010263D 12 12 0 0 0 0 0 0 0 0999 V2000 5.5538 1.5646 19.7784 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 1.1857 19.5497 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6978 0.9357 20.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.2242 21.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1649 -0.5394 22.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 0.3121 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4400 1.4913 22.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 1.8064 21.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9292 -0.4078 18.4954 P 0 0 1 0 0 0 0 0 0 0 0 0 8.3001 -0.7748 17.9992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -1.4166 19.1749 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1243 0.0542 17.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M CHG 1 11 -1 M END > -75.99085068,179.62995736,60.52399193 > -179.00157197,72.91216436,170.59435129,97.92626913,7.41023481,0.23263693 20.03542751,2.42442326,0.94864021,-2.54253014 > N[C@@H](c1ccccc1)P(=O)(O)O > 3.43264e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409862/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.5319 > -8.29174 > 1 > -1.55264 > 0 > 3 > -11.4128 > -0.690979 > -0.39106 > -0.361712 > 2.97289 > 0.0246258 > -0.0246258 > 0 > 0 > -0.293932 > -1.41045 > -0.0325883 > > 0 > -18.8491 > 0 > 1.26312 > -3.87822 > -6.29471 > -1.57076 > 12 > -2.29433 > receptor > 0.994142 > 0.40616757652012914 > 0.19994257049842198 > 0.61239258254183626 > dataset_14281034.dat > 14 > 2.3244984614968875 > 0.59205397464897136 > 4.056942948344803 $$$$ N=C(NO)c1cccc(S(N)(=O)=O)c1__rrq5x27s1f90u OpenBabel03232010263D 14 14 0 0 0 0 0 0 0 0999 V2000 14.2792 4.1992 22.9395 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1475 4.1071 23.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6066 5.2083 24.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1398 6.4327 23.7997 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4226 2.7975 23.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 2.7092 24.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4857 1.4977 24.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0240 0.3645 23.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2629 0.4529 23.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9444 -1.0273 22.2793 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2851 -2.2594 23.0307 N 0 5 0 0 0 0 0 0 0 0 0 0 12.5104 -0.8623 20.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3801 -0.8824 22.4977 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9689 1.6563 23.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M CHG 1 11 -1 M END > 52.91792837,179.48998371,60.66521560 > 17.14911174,-177.92496275,170.72289601,-24.87253258,70.36513868,12.62388355 1.52577547,23.12006376,-1.53597812,-0.50324823,-2.89219802 > N=C(NO)c1cccc(S(N)(=O)=O)c1 > 3.12708e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409647/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.6605 > -10.3397 > 1 > -1.28601 > 0 > 4 > -15.3673 > -0.738548 > -1.37712 > -0.562418 > 2.39963 > -0.258179 > -0.0114346 > 0 > 0 > -0.218097 > -0.783574 > -0.0983654 > > 0 > -14.9437 > 0 > 0.319383 > -2.84091 > 0.0355837 > -5.6222 > -1.06741 > 14 > -1.90432 > receptor > 0.999983 > 0.50146773902582398 > 0.34926480198362653 > 0.65367067606802154 > dataset_14281034.dat > 2 > 3.6155572895707109 > 1.3753201761446756 > 5.8557944029967439 $$$$ CC(C/C(N)=N/O)Sc1cccc(Br)c1__wnpwztgwjfs65 OpenBabel03232010263D 15 15 0 0 0 0 0 0 0 0999 V2000 10.8450 2.4089 24.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6323 1.3275 23.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0541 1.8645 23.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1352 3.1916 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2884 3.4292 21.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1114 4.0054 22.7405 N 0 3 0 0 0 0 0 0 0 0 0 0 14.3148 5.2290 22.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7363 -0.1906 24.3795 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5672 -1.3405 23.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7653 -0.8475 22.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7466 -1.6247 22.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -2.9080 22.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3135 -3.4092 23.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9786 -5.1493 24.2299 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.3387 -2.6390 24.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 6 1 M END > -76.23266521,179.64366083,60.51001931 > -52.98318068,104.39952762,-41.01365572,143.29568600,-6.22786502,10.77463675 -0.88386725,23.40555912,0.94726560,-0.69097578,-0.59787195 > CC(C/C(N)=N/O)Sc1cccc(Br)c1 > 1.26176e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409251/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.0201 > -15.6664 > 1 > -2.03763 > 0 > 4 > -18.1385 > -1.04443 > 0.497819 > 1.68529 > 5.89467 > 0 > 0 > 0 > 0 > -0.344828 > 0.260771 > 0.0331879 > > 0 > -18.8515 > 0 > 1.29705 > -3.88646 > -6.28611 > -1.25677 > 15 > -2.26801 > receptor > 0.999569 > 0.33977611836084959 > 0.23684390338836583 > 0.44270833333333337 > dataset_14281034.dat > 15 > 3.4089047637136325 > 1.0091165853584028 > 5.8086929420688618 $$$$ CC(CCOCc1ccccc1)N=C(N)NN__aqr1k154if1cw OpenBabel03232010263D 17 17 0 0 0 0 0 0 0 0999 V2000 12.4375 7.3974 25.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6061 6.1316 25.3178 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1727 6.2851 25.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3382 5.0166 25.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 5.3255 25.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 4.2356 25.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0732 3.2657 26.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 3.6621 28.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5237 2.7499 29.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 1.4330 28.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4202 1.0266 27.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4885 1.9368 26.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5952 5.8042 23.8688 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5295 5.0892 23.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5927 4.5642 23.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3828 4.9050 21.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3618 4.2107 21.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 13 1 M END > -74.18666655,-179.79190737,60.51549313 > -178.17046661,85.55821247,-170.98847261,171.09991468,85.63667121,61.80430949 -46.17047673,9.78347010,4.37054990,25.47622740,0.07582895,0.75388523,0.40654122 > CC(CCOCc1ccccc1)N=C(N)NN > 2.47172e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409887/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.8698 > -6.78477 > 1 > -1.31303 > 0 > 7 > -14.7205 > -0.399104 > 0.754579 > 3.88262 > 3.63872 > 0.000360452 > -0.00439535 > 0 > 0 > -1.18795 > -0.288291 > 0.044387 > > 0 > -18.8397 > 0 > 1.02113 > -3.85363 > -6.24787 > -1.10821 > 17 > -1.46293 > receptor > 0.999395 > 0.18538851401189213 > 0.12003075936706782 > 0.25074626865671645 > dataset_14281034.dat > 5 > 0.82145374167236884 > 0.19210197162165871 > 1.4508055117230789 $$$$ CC(CN)(CO)c1ccc(S(N)(=O)=O)cc1__6v1r2c0wgisgd OpenBabel03232010263D 16 16 0 0 0 0 0 0 0 0999 V2000 10.5832 -0.4313 21.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4047 -0.9911 22.8521 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5971 -1.8158 22.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3919 -1.0599 21.2664 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0038 0.2130 23.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8058 1.0090 22.7616 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4671 -1.7984 23.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5577 -1.1937 24.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8813 -1.9460 25.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0369 -3.3274 25.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2396 -4.2461 26.9767 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4992 -5.4589 26.2731 N 0 5 0 0 0 0 0 0 0 0 0 0 9.3597 -4.6343 27.8232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 -3.2202 27.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8248 -3.9730 24.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5368 -3.2095 23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 4 1 12 -1 M END > -76.23982037,179.16256160,60.54927778 > 51.26956373,-57.66996268,-76.22857472,160.54838515,179.44859458,132.47509287 176.96185235,10.11534909,-2.37692652,24.63385791,0.48188831,0.88150676,0.09484028 > CC(CN)(CO)c1ccc(S(N)(=O)=O)cc1 > 4.28542e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409684/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.514 > -8.919 > 1 > -0.6 > 0 > 5 > -17.279 > -0.557437 > -4.7528 > -6.94085 > 9.89212 > -0.845095 > 0 > 0 > 0 > 1.59095 > 0.177595 > -0.29705 > > 0 > -18.8422 > 0 > 1.30105 > -3.8707 > -6.33232 > -1.17764 > 16 > -2.03212 > receptor > 0.998487 > 0.51605432020028819 > 0.26593710230761997 > 0.76617153809295635 > dataset_14281034.dat > 8 > 3.7731648021628938 > 0.91049009776661793 > 6.6358395065591678 $$$$ NC1=NC2(CCC2)CN1__7zy8i3lfqxo4x OpenBabel03232010263D 9 10 0 0 0 0 0 0 0 0999 V2000 13.4500 4.9691 21.1083 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8303 5.2732 22.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5101 5.0937 22.4278 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1485 5.6053 23.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9902 6.6404 23.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4276 6.0368 24.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1190 4.7229 24.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4737 6.0227 24.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4597 5.8075 23.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M CHG 1 3 1 M END > -76.05245465,179.16018285,60.52004865 > 11.63852332,5.56424795,23.30928528,0.64203984,-0.10847957,-1.94115053 > NC1=NC2(CCC2)CN1 > 2.88746e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409186/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.1896 > -10.3389 > 1 > -1.47774 > 0.0622057 > 0 > -11.0256 > -1.14876 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > > 0 > -18.8507 > 0 > 1.27449 > -3.87561 > -6.31087 > -2.09452 > 9 > -3.24329 > receptor > 0.991809 > 0.19040477106595047 > 0.054388969755293656 > 0.32642057237660727 > dataset_14281034.dat > 2 > 0.67636246106132436 > 0.084964995618979772 > 1.2677599265036688 $$$$ CN(Cc1ccccc1)CC(C)(C)NC(N)=NO__dricnnomdhgjr OpenBabel03232010263D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8933 3.8581 21.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1427 4.7143 21.9402 N 0 3 1 0 0 0 0 0 0 0 0 0 7.9485 6.0489 21.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9348 7.0201 21.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 7.5233 23.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 8.3523 23.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 8.7633 22.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 8.3657 21.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 7.5091 20.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 4.7173 23.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2323 4.7340 23.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8121 5.9882 22.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5149 4.6753 25.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9008 3.5031 22.9996 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2235 3.1397 23.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1280 3.9357 23.7305 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6308 1.9348 22.6200 N 0 3 0 0 0 0 0 0 0 0 0 0 13.9149 1.3713 22.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 2 1 17 1 M END > -75.34083250,80.19760057,60.51844007 > 67.02702759,143.73239614,58.54055273,58.58846528,-173.53495453,-81.90515728 9.15155520,5.20601522,22.72394190,2.75013946,-0.52214287,0.67519610 > CN(Cc1ccccc1)CC(C)(C)NC(N)=NO > 4.52463e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409854/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.4686 > -8.34826 > 1 > -1.66166 > 0 > 5 > -13.0986 > -0.463792 > -2.64099 > -2.38339 > 7.41019 > 0 > 0 > 0 > 0 > -1.44929 > 0.184401 > -0.146722 > > 0 > -15.4794 > 0 > 2.96891 > -3.43453 > 0.371689 > -7.14486 > -0.859964 > 18 > -1.47048 > receptor > 0.999983 > 0.3196903195216606 > 0.008628067305367821 > 0.6307525717379534 > dataset_14281034.dat > 13 > 1.4171050398278779 > 0.068833688430004675 > 2.7653763912257512 $$$$ NS(=O)(=O)c1ccc(NO)cc1__nvkygxtpyn6hs OpenBabel03232010263D 12 12 0 0 0 0 0 0 0 0999 V2000 11.5770 -1.2835 23.5965 N 0 5 0 0 0 0 0 0 0 0 0 0 12.4401 -0.7479 22.3777 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7918 -1.2956 22.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7357 -0.7233 21.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7116 1.0093 22.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8712 1.7089 23.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0790 3.0769 23.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1440 3.7420 23.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2707 5.1449 23.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9077 5.8882 22.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9730 3.0163 22.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7664 1.6505 22.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 1 -1 M END > -76.09598233,179.05957079,60.57051581 > 69.96363477,-21.16219255,-153.10990877,-113.60779579,12.83141691,1.51152436 22.65479172,1.82914387,-0.75772575,-2.88302098 > NS(=O)(=O)c1ccc(NO)cc1 > 1.98265e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409666/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.8264 > -10.1034 > 1 > -0.938083 > 0 > 3 > -15.3139 > -0.841949 > 0.110521 > 0.617337 > 1.93221 > 0 > 0 > 0 > 0 > -0.198148 > -0.668627 > 0.00921008 > > 0 > -18.8335 > 0 > 1.28174 > -3.86086 > -6.34743 > -1.56946 > 12 > -2.4022 > receptor > 0.999902 > 0.39570039713923855 > 0.21847291483821868 > 0.57292787944025836 > dataset_14281034.dat > 13 > 2.8614539305867175 > 0.73116283283269923 > 4.991745028340735 $$$$ N#C[C@H](O)[C@H](N)c1ccc(S(N)(=O)=O)cc1__3ge6heycorb39 OpenBabel03232010263D 16 16 0 0 0 0 0 0 0 0999 V2000 9.1156 3.8390 24.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1042 4.2639 23.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 4.8751 23.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5343 6.2222 24.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6000 4.0869 23.9833 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8396 4.8615 23.6044 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7027 2.6710 23.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6020 2.3712 22.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7068 1.0724 21.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9121 0.0730 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0595 -1.5997 21.8762 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8337 -2.3972 22.4843 N 0 5 0 0 0 0 0 0 0 0 0 0 12.9791 -1.3801 20.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3741 -1.9886 22.3752 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0138 0.3467 23.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9119 1.6465 24.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 4 1 1 0 0 0 3 2 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 6 0 0 0 5 3 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 12 -1 M END > -75.07739131,-67.13458889,60.56185083 > -167.84702945,103.50130612,-174.19260650,-172.95337880,-168.05478333,-56.38731865 12.44766256,1.54983794,22.93953495,1.80986731,0.30911379,0.22925800 > N#C[C@H](O)[C@H](N)c1ccc(S(N)(=O)=O)cc1 > 4.05932e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409696/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.0595 > -13.9666 > 1 > -1.16667 > 0.0918511 > 4 > -19.8592 > -0.872911 > -2.43283 > -6.51557 > 9.64409 > 0.101577 > -0.101577 > 0 > 0 > 0.479591 > -1.73023 > -0.152052 > > 0 > -15.6601 > 0 > 1.38094 > -3.41758 > 0.296923 > -6.21544 > -0.978758 > 16 > -2.00372 > receptor > 0.996325 > 0.50841211153394117 > 0.2315730075087252 > 0.78525121555915722 > dataset_14281034.dat > 13 > 3.5086351825225184 > 1.0603779434421148 > 5.956892421602924 $$$$ NS(=O)(=O)c1ccc(C=CCC(=O)O)cc1__inb6x4mt248o9 OpenBabel03232010263D 16 16 0 0 0 0 0 0 0 0999 V2000 6.7764 -1.3162 17.5267 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1917 -0.4906 18.7513 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.6184 19.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -0.1562 18.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -1.6041 20.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8776 -1.2466 21.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 -2.1168 22.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -3.3368 22.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -4.2208 23.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6799 -5.4770 23.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6323 -6.3566 24.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -6.9682 25.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -8.0852 25.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -6.2925 24.6867 O 0 5 0 0 0 0 0 0 0 0 0 0 5.5195 -3.6854 21.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -2.8194 20.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 1 -1 14 -1 M END > -81.06590405,178.65470534,60.53699473 > -126.29948132,123.92987864,-171.16149486,127.07698104,150.56635271,5.70353298 -3.11425140,21.55223461,1.32918491,-0.65371873,-0.92165459 > NS(=O)(=O)c1ccc(C=CCC(=O)O)cc1 > 3.49367e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409676/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.8925 > -5.77907 > 1 > -1.01644 > 0 > 5 > -12.7232 > -0.361192 > -1.37976 > -3.11365 > 7.2876 > 0 > 0 > 0 > 0 > 0.17706 > -0.734662 > -0.0862352 > > 0 > -18.7337 > 0 > 2.05814 > -3.93977 > -6.3675 > -1.17085 > 16 > -1.61828 > receptor > 0.991704 > 0.26703355260935457 > 0.037240269316623893 > 0.49682683590208521 > dataset_14281034.dat > 14 > 1.0932002581870406 > 0.12585629160563278 > 2.0605442247684485 $$$$ CC(=Cc1ccccc1)CCS__ecsinn5rhs64p OpenBabel03232010263D 12 12 0 0 0 0 0 0 0 0999 V2000 10.3885 -0.9081 24.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5263 -1.1634 22.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9944 -2.2267 22.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -3.2707 22.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 -3.7150 24.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -4.6961 24.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 -5.2377 24.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -4.8054 22.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 -3.8273 22.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2904 -0.1007 22.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8108 -0.0877 22.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6099 -1.6389 21.7803 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > -74.88888182,179.97620742,60.51769474 > 73.70589540,-37.31702623,61.16133526,-59.44273657,10.35902791,-2.48816128 22.90871760,0.50157687,0.49563102,0.33088867 > CC(=Cc1ccccc1)CCS > 3.0558e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409882/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.1204 > -5.56327 > 1 > 0 > 0 > 4 > -14.9633 > -0.463606 > -2.71078 > -7.76095 > 12.8247 > 0 > 0 > 0 > 0 > 1.1697 > -1.11199 > -0.225898 > > 0 > -18.8464 > 0 > 1.11223 > -3.86373 > -6.26577 > -1.57053 > 12 > -2.26003 > receptor > 0.991297 > 0.39876646135509786 > 0.23092088805788941 > 0.56661203465230625 > dataset_14281034.dat > 1 > 3.0897680559291714 > 0.81251793952270379 > 5.3670181723356389 $$$$ N=C(N)NC(=N)NCc1ccc(S(N)(=O)=O)cc1__1wflf5gy9s1g1 OpenBabel03232010263D 18 18 0 0 0 0 0 0 0 0999 V2000 12.0265 3.1050 24.2097 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3993 3.4395 23.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2206 2.9930 22.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5275 1.8103 23.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6831 1.2507 22.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9216 -0.0470 21.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1579 -0.5675 20.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 0.2088 19.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 -0.4475 18.5835 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1472 -1.4869 19.3827 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 0.6086 18.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0494 -1.2759 17.7688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 1.5107 20.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 2.0287 21.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9705 4.4272 22.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1378 5.0640 22.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5029 6.0192 21.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9538 4.7742 23.5204 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 1 18 1 M END > -86.45066106,-69.23746148,60.47791243 > -13.73802496,-152.23680497,119.02388680,77.27393314,-168.64722561,9.08108085 1.71191495,21.04349598,0.15582726,0.76971625,2.02682857 > N=C(N)NC(=N)NCc1ccc(S(N)(=O)=O)cc1 > 4.29935e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409701/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.075 > -17.5993 > 1 > -2.85997 > 0.241766 > 5 > -19.4843 > -0.977741 > -0.268089 > -1.02483 > 5.55146 > 0 > 0 > 0 > 0 > 0.244324 > -1.03855 > -0.0148939 > > 0 > -15.2076 > 0 > 3.41196 > -3.55902 > 0.265758 > -6.14168 > -0.844866 > 18 > -1.8375 > receptor > 0.999879 > 0.33127257970848556 > 0.078829563086695906 > 0.58371559633027525 > dataset_14281034.dat > 3 > 2.5639727069146545 > 0.52579850517064874 > 4.6021469086586606 $$$$ CCC(OCc1ccc(Br)cc1)/C(N)=N/O__8c76hh242hxxk OpenBabel03232010263D 16 16 0 0 0 0 0 0 0 0999 V2000 10.1567 3.8782 24.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7442 2.9576 23.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 3.0292 22.9023 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8582 1.9432 22.1613 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3507 0.8616 22.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2319 0.0906 23.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6203 0.5201 24.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5234 -0.1690 25.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0238 -1.2854 24.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 -2.1939 25.3394 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.6166 -1.7287 23.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7164 -1.0403 22.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 4.3589 22.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9919 5.2141 21.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1165 4.5312 22.5581 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8142 5.6554 22.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > 54.05575748,80.17273241,60.53894206 > 165.17978211,-96.75044280,-15.54167785,69.28378792,-81.84232345,97.15231910 11.07963080,0.90907238,23.78629104,0.96909789,0.40919196,-0.13651582 > CCC(OCc1ccc(Br)cc1)/C(N)=N/O > 3.80947e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409269/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.1742 > -14.9078 > 1 > -2.60389 > 0 > 5 > -16.4545 > -0.931735 > -1.6793 > 1.28221 > 6.77773 > -0.0057564 > 0 > 0 > 0 > -2.30084 > 1.29565 > -0.104956 > > 0 > -11.5871 > 0 > 2.03774 > -2.44477 > 0.42613 > -6.4244 > -0.724194 > 16 > -1.76088 > receptor > 0.998901 > 0.39135974462179984 > 0.095366108991946835 > 0.68735338025165282 > dataset_14281034.dat > 5 > 3.7287152703981201 > 0.99312254171671643 > 6.4643079990795247 $$$$ CC(CSC(N)=NN)c1ccccc1__7oij3kadywjt5 OpenBabel03232010263D 14 14 0 0 0 0 0 0 0 0999 V2000 8.7504 2.5156 24.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8465 2.4596 23.2769 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0371 3.3628 23.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6160 5.1408 23.5735 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1466 5.8609 23.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7943 6.4611 24.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6316 5.7417 22.0367 N 0 3 0 0 0 0 0 0 0 0 0 0 13.9003 6.2356 21.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2418 1.0148 23.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0374 0.4647 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3497 -0.8698 21.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8686 -1.6747 22.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0867 -1.1413 23.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7801 0.1956 24.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 7 1 M END > -74.13907010,-179.21018578,60.53305392 > -70.10271120,117.53520155,-152.85662912,-102.70252190,36.02700623,11.09608873 2.91945812,23.09724710,1.95078929,-0.63173954,-2.87470318 > CC(CSC(N)=NN)c1ccccc1 > 4.45991e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409850/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.198 > -10.9455 > 1 > -1.715 > 0.0120983 > 5 > -15.575 > -0.781824 > 1.57711 > 1.17803 > 2.1021 > 0 > 0 > 0 > 0 > 0.988095 > -1.26408 > 0.112651 > > 0 > -18.8296 > 0 > 1.01797 > -3.85362 > -6.23624 > -1.34497 > 14 > -2.01414 > receptor > 0.994875 > 0.32271580001690986 > 0.13278547888610459 > 0.51264612114771513 > dataset_14281034.dat > 5 > 2.983127661854664 > 0.68058530824802133 > 5.2856700154613074 $$$$ COC(=O)CCC(CN)c1ccc(S(N)(=O)=O)cc1__r9ap03fxzps40 OpenBabel03232010263D 19 19 0 0 0 0 0 0 0 0999 V2000 6.9396 4.8913 27.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2314 4.5193 26.7096 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4997 4.9830 25.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7507 5.6568 24.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8662 4.4886 25.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2095 5.0200 23.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5403 4.5177 23.0226 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7800 4.9344 23.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0329 4.7106 23.0590 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4633 2.9965 22.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2649 2.1709 23.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2663 0.7852 23.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4639 0.2191 22.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5651 -1.5179 22.1717 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9396 -1.5912 21.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8947 -2.2142 23.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4596 -1.8913 21.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 1.0219 21.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6384 2.4012 21.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 6 1 1 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 9 1 M END > -75.57848843,-68.47708968,60.64522606 > 0.06397305,-178.70438927,-176.21123478,-62.56660474,-166.72351037,-111.28129146 146.25412203,-80.26806037,-67.78006249,10.86259385,2.15904199,23.45713813 2.00789338,0.49144336,0.26980354 > COC(=O)CCC(CN)c1ccc(S(N)(=O)=O)cc1 > 2.08341e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409674/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.6776 > -13.0899 > 1 > -2.11236 > 0 > 8 > -19.3079 > -0.688943 > 1.08536 > -0.153587 > 5.98721 > 0 > 0 > 0 > 0 > 1.16216 > 0.874863 > 0.0571245 > > 0 > -15.6731 > 0 > 1.54792 > -3.40273 > 0.276992 > -6.26269 > -0.824897 > 19 > -1.45672 > receptor > 0.993316 > 0.44752664239897066 > 0.19647839907597306 > 0.69857488572196824 > dataset_14281034.dat > 13 > 3.5118755685111931 > 0.95657854876231307 > 6.0671725882600738 $$$$ COC(=O)c1ccccc1CC(O)CN__vv9zlge9gu6zz OpenBabel03232010263D 15 15 0 0 0 0 0 0 0 0999 V2000 8.5274 0.5272 25.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5541 -0.0560 24.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5840 0.7488 24.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7644 1.9012 24.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5215 0.0018 23.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2390 -1.3476 23.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0987 -2.1064 22.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2489 -1.5284 21.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5403 -0.1918 22.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6986 0.5943 23.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1315 2.0265 23.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6345 3.0136 22.2558 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1941 3.0920 22.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0763 4.4551 22.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7563 5.2575 21.3254 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 15 1 M END > -75.48241485,-66.81410499,60.55342364 > 3.63856437,-1.71429357,-92.60914684,62.73739002,-67.08688688,169.71736188 65.10875855,11.71492972,1.22870325,23.20063334,2.03815540,-0.68029506,3.06487550 > COC(=O)c1ccccc1CC(O)CN > 3.46581e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409663/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.4151 > -11.3046 > 1 > -0.941923 > 0.00814023 > 5 > -18.5427 > -0.753639 > -1.44966 > -3.72329 > 5.23544 > 0.296691 > -0.296691 > 0 > 0 > -0.596759 > 0.63091 > -0.0966438 > > 0 > -15.6609 > 0 > 1.41451 > -3.42727 > 0.301698 > -6.2239 > -1.04406 > 15 > -1.89434 > receptor > 0.992030 > 0.49594817776668565 > 0.31642154133023337 > 0.67547481420313793 > dataset_14281034.dat > 2 > 4.3830493217564888 > 2.1810105018580956 > 6.5850881416548805 $$$$ CC(CNC(N)=NCc1ccccc1)S(N)(=O)=O__572q1jjkvzhdh OpenBabel03232010263D 18 18 0 0 0 0 0 0 0 0999 V2000 9.0633 -4.2623 24.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3624 -2.9133 24.3977 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3370 -1.7462 24.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0008 -1.6892 22.9127 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1656 -1.0399 22.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6500 -1.0455 21.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8090 -0.4160 23.6851 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0591 0.3390 23.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8245 1.7696 23.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 2.5718 23.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6460 3.8886 23.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4550 4.4245 22.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4642 3.6495 21.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6507 2.3337 22.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -2.7276 23.1974 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 -4.1223 23.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -1.6381 23.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6624 -2.7547 21.8864 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 2 0 0 0 0 M CHG 1 7 1 M END > -76.30087249,-69.72292000,60.48553176 > 62.24749700,50.02665320,-158.40776193,85.94703650,45.75166608,161.45389633 10.05297235,-0.61392977,23.10105650,-2.32168755,0.05569009,-0.06532299 > CC(CNC(N)=NCc1ccccc1)S(N)(=O)=O > 3.8578e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409075/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.8644 > -10.8084 > 1 > -1.47113 > 0.00247083 > 6 > -17.2189 > -0.600468 > -1.39052 > -1.2873 > 8.06166 > -0.270019 > -0.18768 > 0 > 0 > 0.171199 > -2.2269 > -0.0772509 > > 0 > -15.6655 > 0 > 1.75348 > -3.46056 > 0.258607 > -6.06931 > -0.870303 > 18 > -1.54802 > receptor > 0.990376 > 0.34053440875024193 > 0.13475245780384251 > 0.54631635969664138 > dataset_14281034.dat > 13 > 3.4562204482201468 > 0.54751202850251979 > 6.3649288679377749 $$$$ N#Cc1ccc(/C(N)=N/O)nc1__1qsvr944y6rvw OpenBabel03232010263D 12 12 0 0 0 0 0 0 0 0999 V2000 10.0203 -1.8156 21.5122 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5641 -0.8295 21.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1853 0.4173 22.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3389 0.4769 22.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 1.7172 23.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 2.9078 22.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8322 4.2651 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1296 4.3742 23.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9882 5.3010 23.1398 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3843 6.5939 23.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1742 2.7972 21.9771 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6241 1.6060 21.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 9 1 11 1 M END > -76.40251210,179.42420586,60.58649862 > 27.09941094,-88.83954404,11.90660901,2.49798726,22.61619764,1.92308440,0.40586936 -3.04192999 > N#Cc1ccc(/C(N)=N/O)nc1 > 2.26036e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409578/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -39.4959 > -17.4648 > 1 > -3.08983 > 0.0122106 > 1 > -13.4204 > -1.4554 > -3.20479 > -5.69695 > 8.13992 > 0 > 0 > 0 > 0 > -0.35632 > -0.177453 > -0.267066 > > 0 > -18.8263 > 0 > 1.3226 > -3.86564 > -6.34441 > -1.56886 > 12 > -3.29132 > receptor > 0.999376 > 0.30356308504452606 > 0.10752993859510866 > 0.4995962314939435 > dataset_14281034.dat > 13 > 2.3979496013924546 > 0.54585977388760998 > 4.2500394288972991 $$$$ CC(C)(O)C(N)Cc1ccccc1S(N)(=O)=O__yjay2ygtfjvk7 OpenBabel03232010263D 17 17 0 0 0 0 0 0 0 0999 V2000 9.6039 -1.7002 24.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 -0.3639 23.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1827 0.7727 24.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3729 -0.1584 23.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8422 -0.3307 21.9231 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9696 -1.1673 21.3443 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5312 -0.7552 21.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3926 0.2344 21.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 0.7467 22.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7269 1.6020 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1423 1.9757 21.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 1.4881 19.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 0.6260 19.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 0.0900 18.2036 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -1.0222 17.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 1.1845 17.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4842 -0.6437 18.2878 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M CHG 1 6 1 M END > -77.25400000,178.40728248,60.53030446 > -59.90642070,-71.31996418,51.75563751,84.63226032,-62.06959927,103.67453821 168.65026368,8.03473017,0.09162162,20.81892790,-0.85029876,0.49311336,-1.78376419 > CC(C)(O)C(N)Cc1ccccc1S(N)(=O)=O > 1.32975e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409697/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.8353 > -13.0687 > 1 > -2.19666 > 0 > 5 > -16.0001 > -0.76875 > 1.0652 > -0.313228 > 5.37605 > 0 > 0 > 0 > 0 > 1.22182 > -1.13833 > 0.0626591 > > 0 > -18.8317 > 0 > 1.45676 > -3.88292 > -6.35816 > -1.10775 > 17 > -1.81384 > receptor > 0.996593 > 0.47978339661882274 > 0.1504108561847127 > 0.80915593705293276 > dataset_14281034.dat > 3 > 3.6868895419447121 > 0.7214369955260046 > 6.6523420883634188 $$$$ NCCCNCCc1ccc(S(N)(=O)=O)cc1__lkz0cjaqwokuo OpenBabel03232010263D 17 17 0 0 0 0 0 0 0 0999 V2000 11.1164 -2.0847 23.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9885 -1.5205 22.0704 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3299 -1.4919 21.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9230 -2.2650 21.4494 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4644 0.1530 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7576 0.8145 21.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2838 2.1089 21.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4872 2.7359 22.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9606 4.1290 23.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0457 5.2176 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7326 5.2539 24.4203 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0234 5.9362 24.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1891 4.9591 24.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3641 4.5642 22.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9798 5.6949 21.9910 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2116 2.0606 23.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6964 0.7720 23.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 15 1 M END > -74.28873320,179.25836162,60.57461919 > -57.79192972,-155.21340593,-108.23027920,-80.44478362,160.64729075,-95.72195743 81.47802712,74.73915251,44.55840010,11.04363671,1.89728416,22.75217495,-1.74266667 0.06092373,0.19750040 > NCCCNCCc1ccc(S(N)(=O)=O)cc1 > 2.09161e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409704/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.6332 > -10.5772 > 1 > -1.08331 > 0 > 8 > -20.294 > -0.622188 > 1.76967 > 3.9527 > 4.63512 > 0 > 0 > 0 > 0 > -0.206685 > -1.20908 > 0.104098 > > 0 > -18.8256 > 0 > 1.03695 > -3.82932 > -6.3244 > -1.10739 > 17 > -1.62548 > receptor > 0.990375 > 0.32571110703441386 > 0.023606549675357878 > 0.62781566439346981 > dataset_14281034.dat > 2 > 3.1797808610982168 > 0.32618307217757142 > 6.0333786500188618 $$$$ CCC(Oc1ccc(Br)cc1)/C(N)=N/O__ydmzr3wgeehia OpenBabel03232010273D 15 15 0 0 0 0 0 0 0 0999 V2000 7.1267 1.5550 21.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 0.0875 21.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6216 -0.8418 20.6603 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2756 -2.2140 20.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -2.8430 21.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0718 -2.3094 22.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -3.0474 23.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2611 -4.3046 23.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1798 -5.3047 25.2319 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 -4.8173 23.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4565 -4.0818 22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -0.5568 19.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3983 -0.0518 18.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -0.8538 18.7147 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8175 -0.6531 17.3859 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -71.65469759,-178.97773969,-179.16012977 > 172.84306443,-91.01888357,114.57568569,-9.32882560,33.84929163,8.39259638 -2.73107108,22.22267809,-2.51794867,1.08484489,-3.12339217 > CCC(Oc1ccc(Br)cc1)/C(N)=N/O > 3.2777e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408434/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.6116 > -16.5588 > 1 > -2.55633 > 0.0190725 > 4 > -17.3627 > -1.10392 > -2.19529 > -5.19342 > 13.266 > 0.00693541 > -0.0133762 > 0 > 0 > 0.377845 > -0.674071 > -0.146352 > > 0 > -6.85746 > 0 > 0.706791 > -1.89379 > -0.77196 > -0.457164 > 15 > -1.70744 > receptor > 0.996957 > 0.29795696410574818 > 0.062025358424017907 > 0.53388856978747845 > dataset_14281034.dat > 3 > 1.9923707729106541 > 0.2333395641498239 > 3.7514019816714845 $$$$ NCCCC(F)(F)c1ccc(S(N)(=O)=O)cc1__xcqf4wwx3wy6y OpenBabel03232010273D 17 17 0 0 0 0 0 0 0 0999 V2000 6.5975 -0.8947 19.0106 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9363 0.0114 18.5450 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8499 -0.9085 17.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4056 1.1775 17.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5836 0.4989 20.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8377 1.3319 20.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 1.6700 22.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5825 1.1790 22.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1031 1.5303 24.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5303 0.7632 25.0084 F 0 0 0 0 0 0 0 0 0 0 0 0 11.4404 1.3082 24.1427 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8397 2.9929 24.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3779 4.0369 23.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8976 4.0096 23.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3446 5.0996 22.4114 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3140 0.3333 21.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8164 -0.0093 20.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 15 1 M END > -71.08776047,-179.07360990,66.42917919 > -170.42102960,-64.50791093,79.70653603,-55.20490708,-63.52726993,-176.12346253 -56.21724538,9.39120322,1.33451296,21.49008382,2.53809123,-0.97299412,-1.22877693 > NCCCC(F)(F)c1ccc(S(N)(=O)=O)cc1 > 3.73359e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408823/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0112 > -13.2034 > 1 > -1.81964 > 0 > 6 > -18.4166 > -0.77667 > -0.961544 > -1.61241 > 4.16598 > 0 > 0 > 0 > 0 > -0.155341 > -0.940601 > -0.0565614 > > 0 > -6.84629 > 0 > 0.844528 > -1.88777 > -0.85013 > -0.402723 > 17 > -1.23595 > receptor > 0.994337 > 0.28620040909835875 > 0.057597713856389954 > 0.51480310434032761 > dataset_14281034.dat > 3 > 2.9120254228700624 > 0.43383161616826588 > 5.3902192295718594 $$$$ CN(O)S(=O)(=O)c1cncc(C#N)c1__ixbbv297xpqar OpenBabel03232010273D 14 14 0 0 0 0 0 0 0 0999 V2000 5.2189 1.0039 18.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 0.4874 18.1015 N 0 3 1 0 0 0 0 0 0 0 0 0 6.8878 1.5066 17.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6376 0.0120 19.1753 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 -0.5166 18.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8520 1.2188 19.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1012 -1.2848 20.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 -1.8617 20.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -2.8978 20.7451 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 -3.3303 21.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 -2.7723 22.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1733 -3.2680 23.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8235 -3.6623 24.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8846 -1.7257 21.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 3 0 0 0 0 M CHG 1 2 1 M END > -70.97145048,-178.75077338,64.49278922 > -172.65758716,176.62611261,6.22278527,7.15217982,-0.98758217,20.10823875 1.68918885,-0.30606843,-0.80036950 > CN(O)S(=O)(=O)c1cncc(C#N)c1 > 3.39157e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408749/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0682 > -14.0365 > 1 > -1.68349 > 0.00632667 > 2 > -15.7442 > -1.00261 > -0.193071 > -0.653624 > 1.94565 > 0.0220612 > -0.0221404 > 0 > 0 > 0.058733 > -0.677089 > -0.0137908 > > 0 > -6.83861 > 0 > 0.733069 > -1.88773 > -0.78687 > -0.488472 > 14 > -1.50487 > receptor > 0.999003 > 0.33814096313503811 > 0.055042181511644125 > 0.62123974475843213 > dataset_14281034.dat > 14 > 1.762002900662766 > 0.35294077521321249 > 3.1710650261123199 $$$$ NCC(CO)c1ccc(S(N)(=O)=O)cc1__re4dopqlhxy02 OpenBabel03232010273D 15 15 0 0 0 0 0 0 0 0999 V2000 8.1025 -6.3964 21.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 -5.2465 22.9717 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 -5.6554 23.6555 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0456 -5.0244 23.6523 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -3.8159 22.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -3.7554 21.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8795 -2.6178 20.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 -1.5117 20.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3232 -0.2495 19.8122 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0067 -0.5310 18.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 0.6969 17.4935 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1147 0.4707 20.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 1.7490 19.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9688 -1.5992 21.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 -2.7446 21.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 6 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 1 M END > -71.48289360,-179.56217606,66.34230631 > 171.00340801,71.69085308,-58.09125112,-155.89107378,168.51181807,106.44801059 -176.83558153,6.90094730,-2.62012674,21.17182982,-0.87239023,1.10206534,-1.21628626 > NCC(CO)c1ccc(S(N)(=O)=O)cc1 > 3.79052e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408836/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.6572 > -14.4832 > 1 > -2.15217 > 0 > 5 > -17.5658 > -0.965549 > -3.3224 > -3.93002 > 11.6554 > -0.49222 > 0 > 0 > 0 > 0.316158 > -1.41274 > -0.221493 > > 0 > -6.85154 > 0 > 0.877403 > -1.8881 > -0.870696 > -0.45677 > 15 > -1.64381 > receptor > 0.997541 > 0.38649595351273919 > 0.04931374610593816 > 0.72367816091954018 > dataset_14281034.dat > 14 > 1.7393070455487418 > 0.33313620424982304 > 3.1454778868476598 $$$$ COC(=O)c1ccc(CC(N)C(C)(C)O)cc1__ihtwduewjxnij OpenBabel03232010273D 17 17 0 0 0 0 0 0 0 0999 V2000 6.4762 -0.4005 18.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0714 -1.0917 19.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3415 -0.7122 20.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9699 0.1744 19.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 -1.5303 21.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1919 -2.6626 21.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6583 -3.4455 22.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 -3.1192 23.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -3.9416 24.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3452 -5.0007 24.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0490 -6.1031 25.7058 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1831 -4.4894 25.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6473 -3.1055 25.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 -5.5040 25.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7606 -4.3657 27.1777 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5677 -1.9858 22.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0955 -1.1988 21.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 11 1 M END > -71.43526134,174.55968224,65.07620888 > 3.08913786,10.95160153,-7.32197246,157.67620622,-40.47571246,37.07663079 -172.70109629,8.70228515,-2.88935985,23.07301782,1.68071416,-0.08273555,-0.95557176 > COC(=O)c1ccc(CC(N)C(C)(C)O)cc1 > 4.59088e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408814/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -13.3855 > -11.3415 > 1 > -1.05661 > 0 > 5 > -18.149 > -0.667147 > 4.75095 > 4.25434 > 1.07853 > -0.00777082 > -0.189287 > 0 > 0 > 2.6502 > 2.33625 > 0.279468 > > 0 > -6.79497 > 0 > 0.944246 > -1.83094 > -1.04188 > -0.399704 > 17 > -0.787383 > receptor > 0.993812 > 0.34328321558979746 > 0.17391887637352416 > 0.51264755480607083 > dataset_14281034.dat > 8 > 2.5397311244369702 > 0.47535071892769348 > 4.6041115299462474 $$$$ CN/C(=N/N)Nc1cnccc1C__xc68by0jvi3fo OpenBabel03232010273D 13 13 0 0 0 0 0 0 0 0999 V2000 8.3693 -2.5894 26.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8335 -3.8020 26.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3371 -5.0482 26.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7782 -6.1179 27.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 -6.2451 27.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -5.6819 26.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -5.8365 27.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7164 -6.6190 28.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -7.2290 28.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -7.0428 28.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -7.6314 29.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4638 -5.2360 25.8770 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8323 -6.5283 25.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -71.14867963,162.70070278,-63.49544072 > 32.10358916,-45.81832292,6.94249939,-5.78513002,27.28956615,0.60091874,0.23632427 -0.50097673 > CN/C(=N/N)Nc1cnccc1C > 3.50585e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408944/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0757 > -14.5893 > 1 > -2.89213 > 0 > 2 > -12.1561 > -1.12226 > 0.501595 > 0.366113 > 3.74062 > 0 > 0 > 0 > 0 > 0.318539 > -0.688747 > 0.0385843 > > 0 > -5.9879 > 0 > 2.06474 > -1.70744 > -1.21496 > -0.460608 > 13 > -1.54428 > receptor > 0.992680 > 0.15551949221949693 > 0.0010577285814493405 > 0.30998125585754455 > dataset_14281034.dat > 1 > 0.50120905731207599 > 0.01421819263581983 > 0.98819992198833218 $$$$ NCC#CCc1ccc(S(N)(=O)=O)cc1__xkrs9ysk56jsm OpenBabel03232010273D 15 15 0 0 0 0 0 0 0 0999 V2000 7.4377 -0.0780 18.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -0.7283 18.8632 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0264 0.3524 18.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -1.9190 18.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 -1.2034 20.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6982 -0.2332 21.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9534 -0.6134 22.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.9586 23.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0996 -2.3628 24.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2967 -3.2168 24.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 -3.9078 24.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4786 -4.7259 24.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1182 -5.9529 25.6235 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4626 -2.9188 22.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -2.5441 20.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -67.89729452,177.21090589,66.58028988 > -79.45892127,61.32437825,-113.92614702,13.17634048,162.35267086,45.77565172 7.16967209,-2.03111774,21.65523866,-2.33321448,-0.92607202,1.47746935 > NCC#CCc1ccc(S(N)(=O)=O)cc1 > 2.62808e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408842/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.361 > -16.1149 > 1 > -2.95949 > 0 > 5 > -16.4526 > -1.07433 > -0.593191 > -1.2872 > 4.13003 > 0 > 0 > 0 > 0 > 0.0504095 > -1.514 > -0.0395461 > > 0 > -6.65292 > 0 > 0.601251 > -1.76355 > -0.957466 > -0.443528 > 15 > -1.5574 > receptor > 0.991605 > 0.2772724514035762 > 0.027437841303735583 > 0.5271070615034168 > dataset_14281034.dat > 14 > 1.7014047224963862 > 0.12960431667721231 > 3.2732051283155608 $$$$ NCCCCc1ccc(S(N)(=O)=O)cc1__uz808ua3qisey OpenBabel03232010273D 15 15 0 0 0 0 0 0 0 0999 V2000 8.3588 -0.5350 18.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -0.5790 18.7073 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3192 0.7868 18.8917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0903 -1.4709 17.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -1.3693 20.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -0.8864 21.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7139 -1.5140 22.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 -2.6018 22.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -3.2679 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3119 -3.6109 24.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3322 -4.4597 25.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7549 -4.8912 26.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3470 -5.5695 25.0634 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0111 -3.0773 21.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -2.4556 20.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -70.95758886,178.94905598,-64.45998442 > 54.04332893,51.65041950,-48.76469441,-171.88476493,173.47778376,-54.11074706 -39.07529851,7.47355823,-2.22930296,21.62825029,-1.85514473,-0.12299655,2.07839488 > NCCCCc1ccc(S(N)(=O)=O)cc1 > 3.79052e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408836/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.2619 > -15.8996 > 1 > -2.58632 > 0 > 6 > -18.5061 > -1.05998 > 0.411803 > -0.601405 > 4.12603 > 0 > 0 > 0 > 0 > 0.712506 > -1.18548 > 0.0274536 > > 0 > -6.77411 > 0 > 0.727995 > -1.86495 > -0.797286 > -0.451607 > 15 > -1.48413 > receptor > 0.994691 > 0.24607357487187945 > 0.053883920435753449 > 0.43826322930800543 > dataset_14281034.dat > 14 > 1.6927439232716455 > 0.21338193961042526 > 3.1721059069328659 $$$$ CC(O)(CN)c1ccccc1S(N)(=O)=O__m34rvn0lljkyo OpenBabel03232010273D 15 15 0 0 0 0 0 0 0 0999 V2000 6.5827 1.0969 20.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 -0.2898 19.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9289 -0.3647 19.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9623 -0.3673 18.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4454 0.6232 17.4905 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7479 -1.5247 20.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7861 -2.5741 20.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -3.7222 21.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -3.8762 22.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0746 -2.8987 22.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9313 -1.7488 21.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4306 -0.6960 21.3905 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6491 -1.6146 21.7837 N 0 5 0 0 0 0 0 0 0 0 0 0 9.4449 -0.2210 20.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1152 0.3517 22.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 2 5 1 13 -1 M END > -70.87766467,-179.87405542,-179.40667949 > 57.52232992,-56.71498488,132.43957263,179.31928752,-153.75196315,-162.59234409 7.60973530,-1.04072966,20.69402497,-2.37260815,0.40796880,2.47945171 > CC(O)(CN)c1ccccc1S(N)(=O)=O > 2.57032e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408847/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.1523 > -13.5803 > 1 > -1.23274 > 0 > 4 > -18.789 > -0.905356 > -5.70961 > -6.58614 > 9.32528 > 0.371021 > -0.371021 > 0 > 0 > -3.67802 > 3.46026 > -0.380641 > > 0 > -6.86231 > 0 > 0.618568 > -1.87422 > -0.799234 > -0.457487 > 15 > -1.74348 > receptor > 0.993645 > 0.38009736251027271 > 0.044838919777099737 > 0.71535580524344566 > dataset_14281034.dat > 3 > 2.3707270262088342 > 0.33227857038153974 > 4.4091754820361286 $$$$ N#CCCC(CN)c1ccc(S(N)(=O)=O)cc1__vl87se5bmqkmb OpenBabel03232010273D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2937 5.8798 24.0772 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3153 5.3740 23.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5467 4.7642 22.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7920 5.0254 23.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1246 4.4915 23.1137 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3349 4.8845 23.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6369 4.7076 23.2928 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0471 2.9814 22.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3877 2.1340 24.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2540 0.7527 23.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8145 0.2108 22.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6180 -1.5795 22.5523 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5583 -1.7797 21.4009 N 0 5 0 0 0 0 0 0 0 0 0 0 11.9626 -2.0270 22.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 -1.9193 23.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5286 1.0215 21.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6268 2.3995 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 7 1 13 -1 M END > -71.29345543,178.74870460,-63.90185278 > -177.94734947,176.82639019,-164.98948675,-86.88731885,-99.13179715,155.53670590 80.60192188,10.48364954,1.86049889,22.98973233,1.75122797,-0.01461484,0.15586486 > N#CCCC(CN)c1ccc(S(N)(=O)=O)cc1 > 2.69689e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408858/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.6113 > -19.398 > 1 > -3.29971 > 0 > 6 > -19.5789 > -1.14106 > 0.575029 > 2.55246 > 3.103 > 0 > 0 > 0 > 0 > -0.701199 > -0.430663 > 0.0338252 > > 0 > -6.78836 > 0 > 0.742222 > -1.87165 > -0.795877 > -0.399315 > 17 > -1.50655 > receptor > 0.996843 > 0.39181180492991841 > 0.14923488788156078 > 0.634388721978276 > dataset_14281034.dat > 4 > 3.3639747508535609 > 0.7214487317978 > 6.006500769909322 $$$$ C=CCC(CN)CCCOCc1ccccc1__gla7rlximtppk OpenBabel03232010273D 17 17 0 0 0 0 0 0 0 0999 V2000 7.3756 -4.5617 21.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0730 -4.9859 22.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9011 -4.4541 24.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 -3.8414 24.9010 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3980 -4.8067 24.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2053 -6.0105 25.6866 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5420 -2.5080 24.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7259 -1.3094 24.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2491 -1.4387 24.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -1.4843 22.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 -0.2392 22.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 -0.3877 20.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0794 0.0790 19.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -0.0718 18.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7505 -0.7008 18.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -1.1878 18.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -1.0380 20.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 6 1 M END > -70.97484757,-178.96376806,-61.57283137 > -120.65767491,-53.60086079,-64.70096086,79.21108275,49.46907741,-67.39850320 -61.02662891,-70.51402952,-179.50814882,-131.56070464,7.96717525,-2.37059652 22.43279925,0.24320227,1.20886333,-2.75827533 > C=CCC(CN)CCCOCc1ccccc1 > 2.50069e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409028/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.1033 > -8.63864 > 1 > -1.19535 > 0 > 9 > -18.9744 > -0.508155 > 0.277689 > 1.00548 > 2.59058 > 0 > 0 > 0 > 0 > -0.225051 > -0.0740193 > 0.0163346 > > 0 > -6.74235 > 0 > 0.644099 > -1.88575 > -0.652851 > -0.396609 > 17 > -0.888429 > receptor > 0.994618 > 0.28826531007327072 > 0.084736781966293806 > 0.49179383818024758 > dataset_14281034.dat > 3 > 2.2549223167062293 > 0.32727357154789305 > 4.1825710618645662 $$$$ C[C@H](N)C(O)CCCc1ccccc1__c7e76jbr02qk5 OpenBabel03232010273D 14 14 0 0 0 0 0 0 0 0999 V2000 7.8808 -0.0221 18.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 0.2260 18.2263 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4527 1.1572 17.0509 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5235 0.8768 19.2681 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3017 1.0984 18.5429 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 0.0477 20.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 0.8399 21.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 0.2366 22.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 0.0775 22.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3825 -1.2033 21.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6609 -1.3651 21.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 -0.2476 21.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9526 1.0287 21.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6692 1.1939 21.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 1 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -70.69065624,178.29552785,-179.07656380 > 174.92750069,-62.61095838,-178.58460604,131.81791843,-126.25422795,57.37161182 -110.66377146,7.24710512,0.32191969,20.38001584,-2.40105457,-0.17854347,1.67009747 > C[C@H](N)C(O)CCCc1ccccc1 > 4.05103e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409038/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.9568 > -12.6575 > 1 > -1.31993 > 0 > 5 > -18.5698 > -0.904109 > 0.551624 > 5.15215 > 7.13728 > 0.0395297 > -0.235105 > 0 > 0 > -2.15885 > 0.970623 > 0.0394017 > > 0 > -6.85085 > 0 > 0.616232 > -1.85126 > -0.864679 > -0.489347 > 14 > -1.35405 > receptor > 0.994080 > 0.50681621789231712 > 0.13376973555580127 > 0.87986270022883295 > dataset_14281034.dat > 3 > 2.7784828764384435 > 0.60641837370440621 > 4.9505473791724812 $$$$ CC(O)(CCN)c1ccc(S(N)(=O)=O)cc1__8nyq0w2ahfjwe OpenBabel03232010273D 16 16 0 0 0 0 0 0 0 0999 V2000 5.8233 0.4751 22.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 -0.2064 21.0235 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4777 -0.0155 19.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 0.5073 20.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3584 0.0491 19.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5395 0.3081 18.0743 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6272 -1.7058 21.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 -2.6474 20.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 -3.9897 21.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -4.3977 21.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -6.0855 22.5070 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 -6.9588 21.4189 N 0 5 0 0 0 0 0 0 0 0 0 0 8.3413 -6.3600 22.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 -5.9064 23.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 -3.5120 22.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8023 -2.1796 21.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 12 -1 M END > -71.39758012,-178.39491688,-63.48778821 > -59.19716821,-174.93347776,92.99977276,65.06253194,-45.49871007,34.64975980 45.19412522,6.84902668,-2.91470475,21.33751564,1.56730020,0.85525842,-0.38325623 > CC(O)(CCN)c1ccc(S(N)(=O)=O)cc1 > 2.73252e+07 > /data/dnb02/galaxy_db/job_working_directory/007/408/7408833/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.4909 > -11.9082 > 1 > -1.31993 > 0.0261099 > 5 > -17.951 > -0.744263 > -6.81696 > -5.43957 > 8.22442 > -0.61655 > 0 > 0 > 0 > -2.00091 > 1.51589 > -0.42606 > > 0 > -6.76572 > 0 > 0.743117 > -1.89946 > -0.679104 > -0.422857 > 16 > -1.59318 > receptor > 0.992896 > 0.28551533486449043 > 0.010307155517094553 > 0.56072351421188626 > dataset_14281034.dat > 3 > 1.4710413129499522 > 0.18835878619554008 > 2.7537238397043642 $$$$ CC(c1ccccc1)C(C)(O)CN__z2lztgenf66q0 OpenBabel03232010273D 13 13 0 0 0 0 0 0 0 0999 V2000 5.6913 0.1279 21.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 0.5455 20.7788 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0796 -0.0374 21.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 -1.4074 21.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5629 -1.8910 21.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6447 -1.0193 21.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4575 0.3388 21.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1846 0.8256 21.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.2732 19.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9090 -1.2196 19.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.9575 19.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 0.8394 18.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 1.0804 16.9758 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -72.12064023,179.89824472,63.49242514 > 53.38212830,-62.51517350,-60.24832662,-157.74294463,130.03984734,7.50151835 -0.00720780,20.17483453,2.43579573,0.02440621,-1.20400461 > CC(c1ccccc1)C(C)(O)CN > 4.08994e+07 > /data/dnb02/galaxy_db/job_working_directory/007/409/7409017/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.5283 > -13.074 > 1 > -1.31993 > 0 > 3 > -16.9862 > -1.00569 > 1.36439 > 4.12632 > 1.59087 > -0.0786816 > -0.118838 > 0 > 0 > -0.431253 > 1.83784 > 0.104953 > > 0 > -6.81872 > 0 > 0.809501 > -1.88285 > -0.821791 > -0.524517 > 13 > -1.42526 > receptor > 0.992875 > 0.47871355891981776 > 0.10475623903435116 > 0.85267087880528436 > dataset_14281034.dat > 3 > 2.6610542867761144 > 0.45437194388590635 > 4.8677366296663225 $$$$ NC[C@@H](O)c1ccc(S(N)(=O)=O)cc1__hvxw0x41upjxy OpenBabel03232010283D 14 14 0 0 0 0 0 0 0 0999 V2000 9.9809 -1.6507 21.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8384 -1.5777 22.7615 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8677 -1.5718 23.8324 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8761 -2.5719 22.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5817 0.0287 22.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8960 1.0806 22.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4255 2.3721 22.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 2.6220 22.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0709 4.0435 23.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9966 4.9211 23.4333 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7204 4.6442 21.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0480 6.0765 22.0778 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3411 1.5367 23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8171 0.2446 23.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 6 0 0 0 9 8 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 12 1 M END > -75.04454588,174.38995317,-64.67351668 > -62.00708340,34.23279938,176.05579518,61.69521829,39.88433802,-52.36961901 11.88907061,1.20400853,22.67626379,1.93847623,0.18059004,3.05742369 > NC[C@@H](O)c1ccc(S(N)(=O)=O)cc1 > 3.20299e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412433/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.3089 > -16.6256 > 1 > -2.02843 > 0 > 4 > -19.1289 > -1.18754 > -5.14702 > -9.7691 > 11.8301 > 0.0607631 > -0.150004 > 0 > 0 > -0.469065 > -0.962531 > -0.367644 > > 0 > -5.5363 > 0 > 1.37862 > -1.65765 > -0.589616 > -0.39545 > 14 > -1.95063 > receptor > 0.997255 > 0.37552298452925637 > 0.22577670642388131 > 0.52526926263463136 > dataset_14281034.dat > 2 > 3.3535666808882936 > 1.0425073800062681 > 5.6646259817703175 $$$$ NC(=O)CCCN=C(N)NCc1ccccc1__gqypepv4zdgwf OpenBabel03232010283D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7703 5.3994 19.1811 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.0490 4.9144 18.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 5.0054 17.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3111 4.4457 18.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 3.1480 19.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 2.6068 19.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 2.3001 18.9170 N 0 3 0 0 0 0 0 0 0 0 0 0 4.8433 2.0310 19.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 2.1780 20.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 1.5956 18.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 0.7434 18.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 -0.3899 19.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 -1.3754 18.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3674 -2.4422 19.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1328 -2.5501 20.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1009 -1.5882 21.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2976 -0.5128 20.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 1 -1 7 1 M END > -74.91634703,174.59844972,176.03952131 > 4.68450211,72.72515002,-179.60279801,-60.15855048,168.11251747,45.67351911 64.76341587,3.91088548,1.60830782,19.19219900,2.44170851,0.33563511,-0.61508876 > NC(=O)CCCN=C(N)NCc1ccccc1 > 4.56409e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412663/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.1518 > -9.80651 > 1 > -1.38759 > 0 > 7 > -17.4887 > -0.576853 > -1.58582 > -0.596591 > 7.32625 > 0 > 0 > 0 > 0 > -1.28752 > -0.384418 > -0.0932833 > > 0 > -5.75944 > 0 > 1.32044 > -1.65536 > -0.791435 > -0.338791 > 17 > -1.00893 > receptor > 0.996717 > 0.48612287715094121 > 0.15410537143953054 > 0.81814038286235191 > dataset_14281034.dat > 14 > 1.5409302298586001 > 0.27471338208018492 > 2.8071470776370147 $$$$ NC(CCN(c1ccccc1)c1ccccn1)=NO__phm1rpt95dgdp OpenBabel03232010283D 19 20 0 0 0 0 0 0 0 0999 V2000 14.1081 4.5958 23.3552 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9031 4.6509 22.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3540 3.4683 22.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 2.6965 22.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0158 1.3535 22.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0140 0.3645 22.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0519 0.4807 23.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9763 -0.5522 23.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8784 -1.7264 22.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8723 -1.8601 21.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9624 -0.8191 21.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6278 1.0678 22.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8451 0.5857 23.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4893 0.3279 22.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 0.5805 21.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7535 1.0443 20.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0883 1.2512 20.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1819 5.7641 22.9258 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9016 5.9074 22.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 18 1 M END > -75.02903901,174.52631832,64.35622000 > 107.55937251,-164.01734623,69.81076294,14.61548115,-82.78645407,-46.79873984 11.20346079,1.67828126,22.39866315,-1.00880390,0.20374625,-3.09278566 > NC(CCN(c1ccccc1)c1ccccn1)=NO > 3.47209e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412172/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3611 > -19.9447 > 1 > -3.01554 > 0 > 5 > -20.0919 > -1.04972 > 2.24625 > -0.96601 > 7.02349 > 1.55465 > -1.55465 > 0 > 0 > -2.55654 > 1.34783 > 0.118224 > > 0 > -5.6626 > 0 > 1.35531 > -1.65737 > -0.70518 > -0.298032 > 19 > -1.22953 > receptor > 0.999752 > 0.47955634880432124 > 0.26430596296315989 > 0.69480673464548259 > dataset_14281034.dat > 12 > 4.0678825851517431 > 1.327414827175442 > 6.8083503431280423 $$$$ CC(O)C(N)Cc1ccc(S(N)(=O)=O)cc1__mvbksbcbdfkyq OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 10.3160 6.3832 22.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7099 6.1610 23.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7420 6.3971 24.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2914 4.7499 23.1959 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6137 4.7215 23.9171 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3675 3.6363 23.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7708 2.2274 23.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0492 1.4807 22.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4141 0.1726 22.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5540 -0.3652 22.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0152 -2.0491 22.2859 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4076 -2.3095 22.9967 N 0 5 0 0 0 0 0 0 0 0 0 0 11.9138 -2.8455 22.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0687 -1.9370 20.8343 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3231 0.3729 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9219 1.6653 23.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 5 1 12 -1 M END > -73.11707807,176.39804627,64.19022407 > -63.48056346,-176.25716346,-59.50608458,173.03862530,-107.18710560,174.38277620 -174.57072999,12.35843398,1.52180918,23.03585407,1.75089477,-0.48607459,0.27301238 > CC(O)C(N)Cc1ccc(S(N)(=O)=O)cc1 > 3.50691e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412421/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.1934 > -16.1089 > 1 > -1.85786 > 0 > 5 > -20.1922 > -1.00681 > -3.45693 > -5.2481 > 7.75212 > 0 > 0 > 0 > 0 > -0.832875 > 0.47139 > -0.216058 > > 0 > -5.62755 > 0 > 1.02465 > -1.62092 > -0.628766 > -0.351722 > 16 > -1.57459 > receptor > 0.998478 > 0.49221125064546717 > 0.26444418738472664 > 0.7199783139062077 > dataset_14281034.dat > 13 > 3.732233391144502 > 1.527551764464933 > 5.9369150178240702 $$$$ CC(=Cc1ccccc1)CC(=N)N__8wq852vrhtcm2 OpenBabel03232010283D 13 13 0 0 0 0 0 0 0 0999 V2000 5.5084 -1.5488 19.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -0.2193 19.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0016 -0.0822 20.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -1.1861 21.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 -2.3407 21.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -3.4086 22.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0150 -3.3314 22.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7378 -2.1901 22.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0949 -1.1186 21.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4429 1.0074 19.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1102 1.4540 17.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 2.1946 16.9052 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3653 1.1318 17.5111 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 13 1 M END > -76.19504860,173.57589466,-177.91024029 > -88.83680169,-40.88726053,158.14421366,7.12078393,-0.66942763,20.05063106 2.00116673,-0.25707681,-0.71990587 > CC(=Cc1ccccc1)CC(=N)N > 1.89268e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412643/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.2806 > -13.8826 > 1 > -2.02289 > 0 > 3 > -15.4047 > -1.06789 > -1.60964 > -6.14697 > 13.9979 > 0 > 0 > 0 > 0 > 1.46385 > -1.23553 > -0.123818 > > 0 > -5.78845 > 0 > 1.49788 > -1.67738 > -0.834285 > -0.445266 > 13 > -1.63697 > receptor > 0.996928 > 0.3763397427223647 > 0.13917373831829263 > 0.6135057471264368 > dataset_14281034.dat > 3 > 2.1148044451609911 > 0.50560449473134017 > 3.7240043955906406 $$$$ COC(=O)c1ccccc1CC(O)C(C)N__hi30g4tmt75i3 OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 8.2636 -0.6814 20.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 -0.8765 21.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9537 0.2147 21.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3685 1.2753 22.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3373 -0.0442 22.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0017 -1.2025 21.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2881 -1.5063 22.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9359 -0.6557 23.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2953 0.4999 23.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9842 0.8200 23.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3919 2.1212 23.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2864 3.2939 22.8484 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0210 3.9795 22.8769 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3382 4.4174 22.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7124 4.1056 22.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 5.5796 22.1921 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 M CHG 1 16 1 M END > -77.71318269,174.86616080,178.67655768 > 12.71144485,11.71964574,-70.51157961,134.70473905,-60.76850317,76.84360222 -163.33224599,11.37951465,1.45097067,22.46995554,1.80709985,0.34612313,-3.06011955 > COC(=O)c1ccccc1CC(O)C(C)N > 2.42925e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412393/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.8365 > -11.5591 > 1 > -1.02486 > 0.0298642 > 5 > -18.6239 > -0.722445 > 2.50609 > -0.243273 > 8.85911 > 0.640351 > -1.28791 > 0 > 0 > 0.450536 > 1.12062 > 0.156631 > > 0 > -5.78347 > 0 > 1.63562 > -1.70289 > -0.811469 > -0.361467 > 16 > -0.927281 > receptor > 0.993166 > 0.47868997912889089 > 0.36265687767779614 > 0.59472308057998569 > dataset_14281034.dat > 12 > 4.5027091377682611 > 2.2231709583506958 > 6.782247317185826 $$$$ CC(O)(CN)CCCCSc1ccccc1__e917d2cpoh0c1 OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 10.2965 6.1440 24.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2886 5.0455 23.6255 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6456 5.2895 22.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6068 5.1498 24.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7490 4.7944 23.5410 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6060 3.6673 23.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3500 3.4681 22.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5976 2.1822 23.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2690 0.9122 22.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 0.9695 20.9443 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 0.0275 20.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 -0.6290 21.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9949 -1.3074 20.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -1.3323 19.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6397 -0.6738 18.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 0.0030 19.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 5 1 M END > -73.66271197,175.88712494,176.87890262 > -66.60137836,-143.19800689,60.17816726,11.46335176,-170.47979517,-76.35052293 -58.51768346,-97.33203205,-3.52133126,9.40361491,2.16337776,21.92630974,0.84007223 0.50048334,0.98385506 > CC(O)(CN)CCCCSc1ccccc1 > 1.36183e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412611/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.7236 > -16.1032 > 1 > -3.19838 > 0 > 7 > -17.6287 > -1.00645 > 5.13303 > 9.14456 > 2.63338 > -0.251575 > -0.205626 > 0 > 0 > 1.41611 > 0.218091 > 0.320815 > > 0 > -5.75341 > 0 > 1.07166 > -1.63177 > -0.741212 > -0.359588 > 16 > -1.04523 > receptor > 0.995552 > 0.28849719215296366 > 0.034597143719551866 > 0.5423972405863754 > dataset_14281034.dat > 3 > 2.549547504243062 > 0.52854030950459752 > 4.5705546989815273 $$$$ N#Cc1cc(-c2noc3nccnc23)ccn1__weppjo4uto8vn OpenBabel03232010283D 17 19 0 0 0 0 0 0 0 0999 V2000 9.1729 -0.9482 20.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0815 -0.5401 21.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1489 0.0837 22.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1112 1.4449 22.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1609 2.0174 23.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1243 3.4334 23.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2235 4.1481 23.8853 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9026 5.4460 24.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5627 5.5649 23.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7832 6.6851 23.8926 N 0 3 0 0 0 0 0 0 0 0 0 0 9.4901 6.5858 23.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9989 5.3615 23.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7356 4.2290 22.9876 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0307 4.3512 23.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2124 1.1960 23.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1642 -0.1530 23.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1616 -0.7113 22.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 7 1 10 1 M END > -75.98826719,174.36998730,62.35839658 > -165.82111935,11.32390708,2.90123259,23.01507308,1.51860793,0.36065653,-2.85449612 > N#Cc1cc(-c2noc3nccnc23)ccn1 > 4.07748e+07 > /data/dnb02/galaxy_db/job_working_directory/007/411/7411860/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.1605 > -14.235 > 1 > -1.58745 > 0.0314488 > 1 > -15.3949 > -0.837351 > -1.24956 > -2.70389 > 3.55742 > 0 > 0 > 0 > 0 > 0.102382 > -0.750042 > -0.0735037 > > 0 > -5.676 > 0 > 1.42898 > -1.67417 > -0.698309 > -0.333882 > 17 > -1.24474 > receptor > 0.991880 > 0.40791304212507656 > 0.19458567769549642 > 0.62124040655465673 > dataset_14281034.dat > 2 > 3.1514131844042104 > 0.66266537526348301 > 5.6401609935449395 $$$$ NCC[C@H](O)c1ccc(S(N)(=O)=O)cc1__bo9hg8qt06l5m OpenBabel03232010283D 15 15 0 0 0 0 0 0 0 0999 V2000 9.7271 -2.4527 24.6943 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5088 -2.5160 23.2104 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7324 -3.2661 23.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5107 -2.9042 22.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9147 -0.8100 22.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1982 -0.0130 22.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5578 1.3313 21.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6272 1.8839 22.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9858 3.3421 22.4901 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8482 4.0398 23.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4242 3.5792 22.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6468 5.0195 21.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4550 5.9601 22.6750 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3220 1.0636 23.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9618 -0.2721 23.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -73.47034648,174.19831535,179.89448516 > 63.29892587,-104.31553108,119.05154128,-60.49957640,166.73916253,62.94017970 82.48442511,11.48153173,0.67561604,22.92606310,-2.09412159,-0.84242957,-0.51937170 > NCC[C@H](O)c1ccc(S(N)(=O)=O)cc1 > 2.66108e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412458/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.1497 > -10.861 > 1 > -1.06927 > 0.00469791 > 5 > -17.649 > -0.724066 > -5.50188 > -7.28729 > 10.9699 > -0.142269 > -0.628724 > 0 > 0 > -1.37452 > -0.0577204 > -0.366792 > > 0 > -5.78684 > 0 > 1.08043 > -1.62894 > -0.788666 > -0.385789 > 15 > -1.47665 > receptor > 0.996622 > 0.33749685705492283 > 0.16617445700256211 > 0.5088192571072836 > dataset_14281034.dat > 2 > 3.4975773501117273 > 1.2497497893079466 > 5.7454049109155081 $$$$ CC(CNC(CO)Cc1ccccc1)C(N)=NO__r52pa3jq20ztf OpenBabel03232010283D 18 18 0 0 0 0 0 0 0 0999 V2000 9.9376 3.9128 23.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2680 3.1928 23.4221 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2029 1.7080 23.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3906 0.8366 23.9418 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2247 -0.6314 23.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5915 -1.3442 23.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4488 -2.6282 22.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2506 -1.3791 24.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9278 -2.7722 23.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2756 -2.9637 22.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9343 -4.2457 22.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2519 -5.3542 23.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9502 -5.1806 24.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2925 -3.8979 24.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4099 3.8272 22.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3854 3.8070 21.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4045 4.3147 23.3862 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5759 4.8277 22.8125 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 4 1 17 1 M END > -73.09719424,174.87774923,-64.82587768 > -69.63731186,-66.05373501,174.56285245,63.22102504,-172.59168956,174.12804133 59.32881167,-62.48580056,128.80336479,10.65351542,-0.05216612,23.23127245 1.12817834,0.11663586,-0.02607146 > CC(CNC(CO)Cc1ccccc1)C(N)=NO > 1.35159e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412651/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.4953 > -9.39472 > 1 > -1.45615 > 0 > 7 > -16.8438 > -0.521929 > -4.58301 > -6.1038 > 10.3176 > 0 > 0 > 0 > 0 > -1.53111 > -0.0690616 > -0.254612 > > 0 > -5.51754 > 0 > 1.11409 > -1.62193 > -0.560018 > -0.30653 > 18 > -1.08307 > receptor > 0.999964 > 0.33362404358458619 > 0.12776878712649214 > 0.5394793000426803 > dataset_14281034.dat > 5 > 3.2326297130981332 > 0.57571863756111918 > 5.8895407886351476 $$$$ CN(C/C(N)=N/O)c1ccccc1__ajx42izyuq3cy OpenBabel03232010283D 13 13 0 0 0 0 0 0 0 0999 V2000 10.5819 1.3630 22.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9779 1.5488 22.7769 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 0.6052 23.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6146 -0.7994 23.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5772 -1.6274 23.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8264 -1.1186 22.8527 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1306 -2.3896 22.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4501 2.8792 22.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1858 3.7403 23.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6004 5.0794 23.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2786 5.6086 22.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5498 4.7964 21.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1442 3.4542 21.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 6 1 M END > -76.81594853,174.69939202,-179.15728061 > 72.19553904,81.91754944,-89.30069894,-93.74877451,12.64506018,1.59197542 22.89205451,1.55470274,-0.31755973,3.12054902 > CN(C/C(N)=N/O)c1ccccc1 > 3.11451e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412655/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.1102 > -8.99624 > 1 > 0 > 0 > 3 > -17.3962 > -0.692019 > -3.31851 > -2.74473 > 5.49852 > 0.117237 > -0.15361 > 0 > 0 > -2.34475 > 1.62526 > -0.25527 > > 0 > -5.79545 > 0 > 1.50594 > -1.68821 > -0.808515 > -0.445804 > 13 > -1.39309 > receptor > 0.999928 > 0.30523406828701366 > 0.036816684291869704 > 0.57365145228215764 > dataset_14281034.dat > 2 > 2.7605391330295399 > 0.1126120012559535 > 5.4084662648031276 $$$$ CC(C)(N)C(O)c1ccc(S(N)(=O)=O)cc1__jz3rvnswlz8jq OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 12.7318 3.9516 22.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9304 4.7616 23.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8553 5.0879 24.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5640 6.0699 22.4403 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6318 3.9670 23.5037 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5177 4.4871 22.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 2.4538 23.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1930 1.8423 22.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 0.4561 22.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8521 -0.3329 23.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9468 -2.0869 22.8147 S 0 0 0 0 0 0 0 0 0 0 0 0 12.5376 -2.2944 22.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -2.7052 24.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1129 -2.4646 21.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3368 0.2515 24.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 1.6383 24.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 4 1 M END > -72.75265584,173.39459197,179.18473143 > -179.87941119,-99.59535516,62.94814428,-94.80066527,100.00221735,-62.79035541 11.13753493,1.30313095,22.96723948,-1.49029202,0.50508063,3.13254457 > CC(C)(N)C(O)c1ccc(S(N)(=O)=O)cc1 > 3.10386e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412425/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.6357 > -14.4863 > 1 > -1.93747 > 0 > 4 > -17.2989 > -0.905391 > -1.37843 > -4.36476 > 10.1374 > 0 > 0 > 0 > 0 > 0.803951 > -0.744274 > -0.0861518 > > 0 > -5.77103 > 0 > 1.04546 > -1.61499 > -0.80279 > -0.36069 > 16 > -1.35223 > receptor > 0.995086 > 0.41873947987886623 > 0.20509150509590177 > 0.63238745466183066 > dataset_14281034.dat > 5 > 3.7683761592461003 > 1.188394239732246 > 6.3483580787599534 $$$$ C#CCCCC(O)C(N)c1ccccc1__eh1nelt3gfla0 OpenBabel03232010283D 15 15 0 0 0 0 0 0 0 0999 V2000 7.2320 4.6568 24.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7871 5.7044 24.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4342 6.9256 23.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9398 6.8695 23.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5456 5.7144 23.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0464 5.6008 23.3155 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2763 5.2525 24.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7064 4.5695 22.3502 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1961 4.5947 22.4462 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1855 3.1745 22.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8209 2.3604 23.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4350 1.0312 23.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4080 0.5044 22.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7499 1.3118 22.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1278 2.6414 21.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 1 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 9 1 M END > -73.85636605,175.28260384,-66.68669341 > -78.06659991,67.40201589,-177.56028922,65.04374973,57.40168909,172.29397479 -141.60595203,-88.43747959,11.13759158,4.12327440,23.30271191,2.31144321 0.20198312,0.13730773 > C#CCCCC(O)C(N)c1ccccc1 > 1.59121e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412640/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.1472 > -12.253 > 1 > -2.30395 > 0 > 6 > -15.8195 > -0.816864 > 1.63143 > 2.23414 > 1.54059 > 0 > 0 > 0 > 0 > 0.514363 > -1.35159 > 0.108762 > > 0 > -5.52565 > 0 > 1.29185 > -1.63588 > -0.609587 > -0.368377 > 15 > -1.07648 > receptor > 0.991790 > 0.40979985048265266 > 0.1966886497523673 > 0.62291105121293799 > dataset_14281034.dat > 13 > 2.2863532177317083 > 0.63214614984817841 > 3.9405602856152377 $$$$ Cc1ccncc1CNCC/C(N)=N/O__jk79j9vyp3bml OpenBabel03232010283D 15 15 0 0 0 0 0 0 0 0999 V2000 13.0387 -1.4990 22.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6884 -1.5470 23.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7641 -2.5187 22.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5159 -2.5560 23.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -1.7032 24.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 -0.7613 24.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3024 -0.6274 24.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 0.4730 24.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9710 1.7149 23.9474 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8409 1.7854 22.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6337 3.0615 21.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9456 4.3323 22.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0706 4.3884 23.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0232 5.2827 22.5717 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1392 6.5095 23.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -76.30905693,172.66028041,61.93979905 > 92.29072620,-88.88583179,179.78833682,61.92011189,46.31791911,71.74957642 11.81039723,1.26807744,23.35768937,-1.90925388,0.42637418,0.03309249 > Cc1ccncc1CNCC/C(N)=N/O > 1.46546e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412497/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.0604 > -17.874 > 1 > -3.13978 > 0 > 5 > -17.5988 > -1.1916 > -0.522302 > -2.6791 > 6.10837 > 0.794638 > -0.910869 > 0 > 0 > -1.88452 > 0.618501 > -0.0348201 > > 0 > -5.66408 > 0 > 1.5709 > -1.67831 > -0.743266 > -0.377606 > 15 > -1.60403 > receptor > 0.999926 > 0.37886168964813743 > 0.10422019458289898 > 0.65350318471337587 > dataset_14281034.dat > 5 > 3.8503101802305335 > 1.164717866390971 > 6.535902494070096 $$$$ CCN(C/C(N)=N/O)Cc1ccccc1Br__hu0iio3ni88l0 OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 8.8866 7.4297 24.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8323 6.8071 22.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8270 5.6590 22.7673 N 0 3 1 0 0 0 0 0 0 0 0 0 11.3023 6.0083 23.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3550 5.0264 22.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9723 3.9822 21.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6254 5.2335 22.8412 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5690 4.2878 22.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 4.4389 23.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1100 3.7964 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0937 3.1096 21.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9243 2.5103 21.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 2.5876 22.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7489 3.2594 23.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 3.8602 23.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 4.7401 25.5447 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 3 1 7 1 M END > -76.34481672,177.56838320,62.29236422 > -58.78709919,-162.98368703,64.25708139,6.52545376,-96.72413535,69.86781650 8.88419477,4.62675924,23.55391178,-0.12756664,0.29014260,0.81840246 > CCN(C/C(N)=N/O)Cc1ccccc1Br > 4.05618e+07 > /data/dnb02/galaxy_db/job_working_directory/007/411/7411978/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.8311 > -12.6669 > 1 > -3.23957 > 0.0473641 > 5 > -12.2892 > -0.791682 > 0.464633 > 0.226153 > 2.67251 > 0 > 0 > 0 > 0 > 0.351557 > -1.19929 > 0.0290396 > > 0 > -5.62886 > 0 > 1.35374 > -1.67651 > -0.60561 > -0.351804 > 16 > -1.11445 > receptor > 0.998975 > 0.22597159589649324 > 0.082383851430726379 > 0.36955934036226012 > dataset_14281034.dat > 13 > 1.0095230713094967 > 0.1442220791623135 > 1.8748240634566802 $$$$ CC(CN(C)O)C(=O)OCc1ccccc1__wsine8ss3vhkb OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 11.0083 3.7117 24.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 4.7109 24.6467 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7695 5.4443 23.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8160 4.5730 22.8312 N 0 3 1 0 0 0 0 0 0 0 0 0 13.2003 3.5600 21.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7743 5.3953 22.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4449 5.7360 25.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2584 5.9634 25.7054 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 6.2717 26.3369 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9741 7.2195 27.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 7.5863 28.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7566 6.7001 29.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8671 7.0608 29.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4585 8.3091 29.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9394 9.1979 28.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8248 8.8416 27.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 4 1 M END > -74.69176644,80.85954015,178.98987067 > -77.02963284,-16.54695108,76.74033258,52.86416188,-177.30699964,176.47206287 -76.53765503,13.08782369,6.18338100,25.90849368,1.79230060,-0.27794672,-2.04952886 > CC(CN(C)O)C(=O)OCc1ccccc1 > 3.144e+07 > /data/dnb02/galaxy_db/job_working_directory/007/411/7411794/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.3476 > -13.1531 > 1 > -2.47251 > 0 > 6 > -16.1466 > -0.822067 > -6.73237 > -15.3656 > 19.0381 > 0 > 0 > 0 > 0 > 0.950414 > 1.02333 > -0.420773 > > 0 > -2.46211 > 0 > 2.98812 > -0.837437 > 0.0651001 > -1.43439 > -0.153882 > 16 > -1.39672 > receptor > 0.998244 > 0.23000098626084553 > 0.064886640092925746 > 0.39511533242876529 > dataset_14281034.dat > 13 > 0.81460551898288913 > 0.20117714723589655 > 1.4280338907298815 $$$$ CC(N)(CO)Cc1ccc(S(N)(=O)=O)cc1__7oz6jn1fpdm8e OpenBabel03232010283D 16 16 0 0 0 0 0 0 0 0999 V2000 10.3819 6.2811 23.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3370 5.0836 23.7595 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6800 4.9820 22.2900 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6856 5.3859 24.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6888 4.5912 23.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6231 3.7942 24.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1647 2.5151 23.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4402 1.8528 22.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8639 0.6148 22.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 0.0543 22.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5256 -1.5586 22.1059 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 -1.8133 22.9856 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5506 -2.5106 22.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9085 -1.4709 20.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8029 0.7238 23.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3685 1.9578 24.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 3 1 M END > -76.70105208,175.16482493,179.73973423 > 52.09041868,-153.44007527,155.07030590,168.67091278,-104.96728143,-178.28202526 177.12352084,12.03757048,1.64080659,22.99694196,1.70811204,-0.22994092,0.26096069 > CC(N)(CO)Cc1ccc(S(N)(=O)=O)cc1 > 2.91954e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412452/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.7627 > -14.2835 > 1 > -1.6358 > 0.013043 > 5 > -19.187 > -0.892718 > 0.315562 > 0.848673 > 5.04597 > 0.117052 > -0.227799 > 0 > 0 > -0.506752 > -0.804369 > 0.0197226 > > 0 > -5.79478 > 0 > 1.46349 > -1.68612 > -0.793713 > -0.362174 > 16 > -1.23517 > receptor > 0.998220 > 0.48933560492208239 > 0.22413314427927719 > 0.75453806556488756 > dataset_14281034.dat > 13 > 3.7352483739782496 > 1.1717744822835336 > 6.2987222656729669 $$$$ CC(C)C(CC(O)CN)c1ccccc1__u68vjc5tmpy1b OpenBabel03232010283D 15 15 0 0 0 0 0 0 0 0999 V2000 7.5902 6.4526 23.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6313 4.9226 23.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4828 4.3730 22.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 4.3173 22.7567 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2268 4.7635 23.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6422 4.4575 23.1131 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0434 5.2019 21.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7293 4.7980 24.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0440 4.5805 23.4690 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0295 2.7953 22.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5828 2.0021 23.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4994 0.6125 23.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8618 -0.0049 22.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 0.7673 21.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4053 2.1529 21.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 10 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 9 1 M END > -74.96431745,83.18822661,-179.14572405 > 62.02387485,-167.13249112,-53.70034485,68.85799408,-51.28827137,-174.62395291 31.82731671,9.77411711,3.58638737,22.83390098,2.59572372,0.07449271,-3.01007190 > CC(C)C(CC(O)CN)c1ccccc1 > 2.37928e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412647/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.8633 > -12.6172 > 1 > -3.19271 > 0.0133781 > 5 > -12.2289 > -0.841145 > -2.77749 > -4.40226 > 8.95457 > 0.142107 > -0.339229 > 0 > 0 > -1.05952 > 0.264982 > -0.185166 > > 0 > -2.46859 > 0 > 3.41705 > -0.842318 > 0.0265819 > -1.44614 > -0.164573 > 15 > -1.19088 > receptor > 0.998016 > 0.20780412915656463 > 0.011824474529345487 > 0.40378378378378377 > dataset_14281034.dat > 13 > 1.5968207593914061 > 0.043067423302647546 > 3.1505740954801653 $$$$ CN(CCOCCC(=N)N)OCc1ccccc1__lf6r2pd9wcf24 OpenBabel03232010283D 18 18 0 0 0 0 0 0 0 0999 V2000 10.2157 -2.9793 23.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3492 -1.7060 22.9031 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6793 -1.6694 22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6113 -0.5885 22.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 0.7185 22.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9548 1.7491 22.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4523 3.0988 22.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5046 4.1434 22.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8477 4.6091 23.7431 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0729 4.5455 21.4469 N 0 3 0 0 0 0 0 0 0 0 0 0 9.3955 -1.7897 21.7848 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6983 -0.5438 21.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7306 -0.6717 20.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 -1.3030 20.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -1.3996 19.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -0.8719 18.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 -0.2543 18.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0446 -0.1582 19.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 10 1 M END > -75.48180221,177.62823004,-62.39608865 > -114.16658642,137.87292903,-63.02708104,-174.44868941,169.59779633,-166.14763721 -71.93211795,-179.75679237,80.07042781,10.28435798,0.31727421,21.59747411 -2.80523355,-0.61912381,-0.46489024 > CN(CCOCCC(=N)N)OCc1ccccc1 > 3.24354e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412656/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.9491 > -15.4075 > 1 > -1.58499 > 0 > 9 > -24.4186 > -0.855974 > 1.91463 > 3.81993 > 2.37631 > 0.585532 > -0.585532 > 0 > 0 > -1.98614 > 0.181587 > 0.106368 > > 0 > -5.45623 > 0 > 1.23435 > -1.66145 > -0.424476 > -0.303124 > 18 > -1.05273 > receptor > 0.996779 > 0.35374635776991187 > 0.16667638900921145 > 0.54081632653061229 > dataset_14281034.dat > 16 > 3.7489487658023002 > 0.50621880862322677 > 6.9916787229813737 $$$$ CC(C)(CNC(=N)NCc1ccccc1)c1ccncc1__49bp6uor43swo OpenBabel03232010283D 21 22 0 0 0 0 0 0 0 0999 V2000 10.4750 2.1598 24.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0465 1.5931 22.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9921 1.8475 21.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3077 2.4270 22.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0441 3.8725 22.2688 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7232 4.8484 22.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9557 4.6259 23.3975 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1186 6.0396 23.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4607 6.9339 24.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4679 6.8151 25.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1671 6.3602 25.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2562 6.2065 26.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6341 6.5083 27.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9280 6.9538 27.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8434 7.0990 26.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3790 0.0940 22.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6621 -0.4085 22.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8889 -1.7767 22.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9345 -2.6798 22.9675 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7135 -2.1967 23.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3922 -0.8452 23.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 7 1 M END > -74.09887020,80.97887379,-65.11247811 > -59.11725704,-122.48155278,126.90161381,-100.11131806,-23.96293193,11.46854893 3.17897358,23.90814015,1.49143982,-0.81593189,-2.82816835 > CC(C)(CNC(=N)NCc1ccccc1)c1ccncc1 > 3.56302e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412130/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.173 > -19.5986 > 1 > -2.69764 > 0 > 5 > -20.8266 > -0.933267 > 1.62563 > 0.436237 > 6.01026 > 0 > 0 > 0 > 0 > 1.40751 > -0.577613 > 0.0774111 > > 0 > -2.20004 > 0 > 3.05449 > -0.826679 > 0.0631147 > -1.23215 > -0.104764 > 21 > -0.960619 > receptor > 0.995915 > 0.428047595212249 > 0.13644201123374661 > 0.71965317919075145 > dataset_14281034.dat > 2 > 3.7930400110447837 > 0.96168186668577726 > 6.6243981554037896 $$$$ CCN(O)Cc1ccccc1C(=O)OC__4kjqtikz6048f OpenBabel03232010283D 15 15 0 0 0 0 0 0 0 0999 V2000 13.7171 6.1878 21.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0343 4.8327 21.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6870 4.4353 23.3111 N 0 3 1 0 0 0 0 0 0 0 0 0 13.8504 4.4873 24.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5614 5.2288 23.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 5.1578 23.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 6.3326 22.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4426 6.3506 22.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6633 5.1993 22.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1513 4.0221 22.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4212 3.9899 23.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9230 2.7015 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1196 2.4472 23.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8934 1.9242 24.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2476 0.6655 24.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 3 1 M END > -74.09526068,176.07248046,-179.84048204 > -53.86480260,-62.79526727,60.60727120,-114.13801798,-25.91239410,-178.46174381 10.62569498,4.19900921,23.21049685,0.50848440,-0.09396980,-0.45890739 > CCN(O)Cc1ccccc1C(=O)OC > 2.75447e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412411/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.084 > -6.89464 > 1 > -1.0583 > 0.023398 > 5 > -13.8134 > -0.459643 > 0.590731 > -0.0910582 > 3.75595 > 0.00987532 > -1.33588 > 0 > 0 > 0.602684 > 0.943298 > 0.039382 > > 0 > -5.7801 > 0 > 1.07081 > -1.63952 > -0.741135 > -0.38534 > 15 > -0.8056 > receptor > 0.990400 > 0.25968001565757465 > 0.0029091143787955179 > 0.51645091693635381 > dataset_14281034.dat > 13 > 1.4783345973465036 > 0.080777376427745781 > 2.8758918182652611 $$$$ Cc1ccncc1CNC(=O)C/C(N)=N/O__tym88tai7zsmd OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 9.9877 0.0455 25.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7466 -0.7125 24.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0640 -1.7045 23.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7366 -2.4193 22.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0333 -2.2310 22.1552 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6716 -1.2553 22.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0978 -0.4627 23.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9467 0.6188 24.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3022 1.6154 23.4736 N 0 5 0 0 0 0 0 0 0 0 0 0 12.2605 2.1749 22.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0659 1.9691 22.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7343 3.2086 21.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1741 4.4737 22.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1547 4.4190 23.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5545 5.5780 22.0936 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8728 6.8352 22.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 9 -1 15 1 M END > -76.23751805,172.61841009,60.79582496 > -114.19194808,56.29557091,-0.05182808,-75.47906664,58.82124807,29.54815633 12.11786233,1.54553978,23.14031544,1.89335194,-0.53205291,-3.08761120 > Cc1ccncc1CNC(=O)C/C(N)=N/O > 2.60988e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412521/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.6043 > -18.7547 > 1 > -3.53607 > 0 > 5 > -17.132 > -1.17217 > -8.19142 > -2.13081 > 8.41221 > 0.342206 > -1.28416 > 0 > 0 > -8.28951 > 7.88191 > -0.511964 > > 0 > -5.65825 > 0 > 1.54824 > -1.67703 > -0.730461 > -0.353641 > 16 > -2.03777 > receptor > 0.999695 > 0.36356607258339257 > 0.12990207167893891 > 0.59723007348784618 > dataset_14281034.dat > 6 > 3.6870580928821428 > 0.91943289614064627 > 6.4546832896236399 $$$$ CNC(=N)Nc1cccc(S(N)(=O)=O)c1__bik3ayu1oiwki OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 11.9410 5.6353 24.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9797 4.9812 24.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7369 3.9853 23.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7897 3.3796 22.5528 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4693 3.6409 22.8058 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0859 2.3548 22.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7976 2.1851 21.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 0.9352 21.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2496 -0.1583 21.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5110 0.0060 22.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5825 -1.3903 22.1850 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5700 -2.5308 22.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9297 -1.8503 20.8647 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5705 -1.0665 23.1892 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9379 1.2581 22.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M CHG 1 4 1 M END > -76.33010073,174.06211400,179.87127854 > -169.60085180,-48.21947659,-65.26700547,11.96526258,1.17041276,22.52211501 -1.54440167,0.34134583,-2.90004090 > CNC(=N)Nc1cccc(S(N)(=O)=O)c1 > 2.90111e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412432/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.4138 > -14.1033 > 1 > -1.04978 > 0 > 3 > -18.9341 > -0.940222 > -1.51062 > -4.66126 > 6.38659 > 0 > 0 > 0 > 0 > 0.820007 > -1.01042 > -0.100708 > > 0 > -5.79985 > 0 > 1.46692 > -1.67995 > -0.821468 > -0.386657 > 15 > -1.42759 > receptor > 0.996369 > 0.32453702865494394 > 0.080788461627031877 > 0.56828559568285597 > dataset_14281034.dat > 2 > 3.0628939024858313 > 0.29559302853479125 > 5.8301947764368718 $$$$ CN(CCOCc1ccccc1)CCC(N)CO__jttcbkpub3g8x OpenBabel03232010293D 18 18 0 0 0 0 0 0 0 0999 V2000 10.8421 0.3952 23.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0823 1.4630 22.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 1.4000 23.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7009 0.7248 22.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2098 -0.5591 21.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2196 -1.3360 21.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8272 -0.6346 19.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7984 -0.0177 19.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 0.6145 17.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 0.6318 17.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 0.0157 18.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4864 -0.6152 19.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6189 2.7949 23.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0240 3.0539 22.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6966 4.3414 23.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1623 4.3228 22.8372 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1476 5.6265 22.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9126 6.7012 23.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 6 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 16 1 M END > -75.13053711,174.29307446,61.59840483 > -101.61471578,69.19077307,53.37922316,166.86319162,61.02018735,41.04373729 -173.89981207,164.08835081,55.43201526,-179.40267446,-65.38697906,9.39009628 1.71401385,21.50951583,-0.06901655,0.77287849,2.30024587 > CN(CCOCc1ccccc1)CCC(N)CO > 3.24354e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412656/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.5733 > -13.754 > 1 > -2.30395 > 0.0119946 > 9 > -20.3806 > -0.764113 > 1.85495 > -2.53983 > 7.64717 > 1.10542 > -1.15411 > 0 > 0 > -0.633579 > 1.9878 > 0.103053 > > 0 > -5.67424 > 0 > 1.30073 > -1.65916 > -0.68346 > -0.315236 > 18 > -0.976296 > receptor > 0.993933 > 0.42293476332220631 > 0.18683717622929671 > 0.65903235041511588 > dataset_14281034.dat > 3 > 3.4842322937506749 > 0.9772312178100393 > 5.9912333696913116 $$$$ NS(=O)(=O)c1cccc(C#CCCO)c1__zd8jwftp46p6l OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 5.5104 -1.3098 18.3564 N 0 5 0 0 0 0 0 0 0 0 0 0 6.6960 -0.3018 18.0417 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -0.9274 17.9188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 0.6761 17.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8871 0.7064 19.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 1.3721 20.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 2.1827 21.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1587 2.3225 21.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2707 1.6458 21.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5634 1.8182 21.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6507 2.0193 22.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9779 2.3011 22.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2128 3.8040 23.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1848 4.0925 24.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 0.8255 20.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 1 -1 M END > -66.82933884,174.29437752,62.43983654 > 53.38047724,-53.91664465,-73.30517725,6.98274010,155.96837116,62.55639591 8.33132443,1.25995316,20.36665630,-2.32340180,-0.05999072,0.91270332 > NS(=O)(=O)c1cccc(C#CCCO)c1 > 3.09649e+07 > /data/dnb02/galaxy_db/job_working_directory/007/412/7412468/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.9549 > -13.3573 > 1 > -2.4287 > 0.00208054 > 5 > -15.5102 > -0.89049 > 0.868239 > 1.80252 > 1.36394 > 0 > 0 > 0 > 0 > -0.0330215 > -0.967011 > 0.0578826 > > 0 > -5.4658 > 0 > 0.473236 > -1.49628 > -0.615052 > -0.364387 > 15 > -1.19699 > receptor > 0.990359 > 0.39849373650296493 > 0.19762124394300537 > 0.59936622906292447 > dataset_14281034.dat > 14 > 2.5541241620511981 > 0.82071517359027091 > 4.2875331505121261 $$$$ CCC(C/C(N)=N/O)Nc1cccc(Br)c1__eq630hhibgzwf OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 9.0649 4.1855 25.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8906 3.5111 24.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 4.2470 23.3774 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7730 5.5096 23.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2223 5.3423 23.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6522 5.7790 24.8385 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9881 4.8049 22.7266 N 0 3 0 0 0 0 0 0 0 0 0 0 14.3632 4.6358 22.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2238 3.1963 22.3344 N 0 3 0 0 0 0 0 0 0 0 0 0 9.3367 2.0265 22.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 2.2674 21.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 1.2047 21.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6296 -0.0947 21.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -0.3248 21.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6725 -2.0772 21.6529 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.8439 0.7306 22.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 2 7 1 9 1 M END > -73.87414282,172.49471858,58.97377819 > 76.20341386,55.93279689,59.75893670,-104.99947449,76.61487201,56.42322760 10.15264716,1.77394211,22.66431173,1.19135161,0.09936186,0.36845437 > CCC(C/C(N)=N/O)Nc1cccc(Br)c1 > 1.86735e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407178/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.1146 > -12.301 > 1 > -2.64151 > 0.00829164 > 5 > -13.7613 > -0.768814 > -1.99344 > -2.74142 > 6.59665 > 0 > 0 > 0 > 0 > -0.62273 > -1.06319 > -0.12459 > > 0 > -10.8201 > 0 > 1.21439 > -3.49067 > 1.43114 > -6.71477 > -0.676257 > 16 > -1.56966 > receptor > 0.999462 > 0.2740905354501354 > 0.12499472666129492 > 0.42318634423897583 > dataset_14281034.dat > 12 > 2.2163144932400631 > 0.22093492156985509 > 4.2116940649102714 $$$$ ONCc1cc2cc(F)ccc2[nH]1__679ph4s9wio6i OpenBabel03232010293D 13 14 0 0 0 0 0 0 0 0999 V2000 13.0249 6.0433 22.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6536 4.6589 22.8519 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8139 3.7770 22.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3897 2.3601 22.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1374 1.8087 22.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2637 0.3936 22.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3567 -0.6741 22.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8398 -1.9779 22.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9826 -3.0007 22.8855 F 0 0 0 0 0 0 0 0 0 0 0 0 13.1837 -2.2426 22.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1011 -1.1964 22.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6091 0.1094 22.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2658 1.3145 22.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M END > -75.25984391,171.78303638,58.86305580 > -165.38985710,-177.54495219,4.22382525,12.77603191,0.95981119,22.67928615 1.41492289,0.17921827,0.02789111 > ONCc1cc2cc(F)ccc2[nH]1 > 4.43514e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407734/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.0061 > -10.9771 > 1 > 0 > 0.0111459 > 2 > -18.4329 > -0.844395 > -0.168311 > -1.05105 > 1.51834 > 0 > 0 > 0 > 0 > 0.357215 > -0.773038 > -0.012947 > > 0 > -10.8607 > 0 > 1.44924 > -3.51485 > 1.42752 > -6.77239 > -0.835436 > 13 > -1.69278 > receptor > 0.998777 > 0.3709209465597641 > 0.19287923751786837 > 0.5489626556016598 > dataset_14281034.dat > 2 > 3.2250048867166412 > 1.2233083456407643 > 5.2267014277925172 $$$$ ONCc1c[nH]c2ccc(F)cc12__qk024qeyehrbc OpenBabel03232010293D 13 14 0 0 0 0 0 0 0 0999 V2000 12.8691 5.2291 21.7063 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7548 4.5283 22.5924 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9957 3.8881 23.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 2.8377 23.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8046 3.0113 22.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 1.7958 22.2891 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2755 0.8220 22.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2175 -0.5522 22.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 -1.3154 22.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4854 -0.7162 23.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5622 -1.4663 23.2988 F 0 0 0 0 0 0 0 0 0 0 0 0 13.5380 0.6535 23.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4054 1.4448 23.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M END > -75.15320113,171.61518788,59.09629552 > 160.08426478,64.86938280,-88.29752577,12.52604735,1.60951209,22.75245330 -1.65274487,0.20688420,3.08459039 > ONCc1c[nH]c2ccc(F)cc12 > 3.88668e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407730/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.0237 > -11.2606 > 1 > -1.14564 > 0 > 2 > -14.7654 > -0.866199 > 0.116698 > 0.427676 > 1.40355 > 0 > 0 > 0 > 0 > -0.0971401 > -0.870871 > 0.00897675 > > 0 > -10.8798 > 0 > 1.44574 > -3.53503 > 1.43518 > -6.75948 > -0.83691 > 13 > -1.69413 > receptor > 0.991811 > 0.44170067708649452 > 0.37021339986353941 > 0.51318795430944963 > dataset_14281034.dat > 2 > 3.5167492934088349 > 1.8021938224035128 > 5.2313047644141566 $$$$ CCC(C/C(N)=N/O)Nc1ccc(Br)cc1__f1q4hmku974ru OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 9.8986 -0.1987 24.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1120 0.2255 22.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4649 -0.8980 21.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6989 -1.7553 22.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0407 -1.1476 21.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7759 -1.6296 20.8548 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4229 -0.1940 22.6876 N 0 3 0 0 0 0 0 0 0 0 0 0 14.6958 0.3723 22.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 -1.7166 21.5692 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0374 -1.0747 20.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2940 -0.1245 19.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2275 0.4532 19.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9156 0.0711 19.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 0.8518 18.5586 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 -0.9021 20.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 -1.4816 21.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 7 1 9 1 M END > -75.19420068,171.77888648,59.20718863 > -55.48067802,-77.19165955,66.37220214,-109.00486134,101.97812371,32.72354612 8.52177446,-0.24790633,20.68985953,0.42704869,0.01284135,1.94606714 > CCC(C/C(N)=N/O)Nc1ccc(Br)cc1 > 1.92019e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407119/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9249 > -11.1179 > 1 > 0 > 0 > 5 > -21.5179 > -0.694869 > -0.950131 > -3.3157 > 7.04799 > 0 > 0 > 0 > 0 > 0.707717 > -1.19218 > -0.0593832 > > 0 > -10.8568 > 0 > 1.43743 > -3.54613 > 1.43885 > -6.71298 > -0.678552 > 16 > -1.4328 > receptor > 0.999850 > 0.40520147675398116 > 0.111034049319781 > 0.69936890418818132 > dataset_14281034.dat > 3 > 4.0947044654072418 > 0.66969350653106396 > 7.5197154242834205 $$$$ CC(O)(CCN)CSCc1ccccc1__ue3jpe5j2wdji OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 10.3201 5.2320 24.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2572 4.6078 23.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4181 5.5539 22.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6643 4.4357 23.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8248 4.0664 23.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1572 5.1739 22.0936 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6089 3.2897 22.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5033 1.9975 24.0672 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3271 0.4896 23.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6870 -0.1559 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 0.6209 22.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0809 0.0143 22.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1741 -1.3745 22.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0373 -2.1591 22.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8001 -1.5555 22.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 6 1 M END > -75.09099519,171.97579181,59.10870911 > -76.12511779,-169.32413114,-66.31911545,68.32154502,77.07034892,-159.68157255 97.83985988,-37.88948477,12.04281848,2.18207290,23.06393878,1.72236024,0.32236733 0.01738560 > CC(O)(CCN)CSCc1ccccc1 > 4.09681e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407742/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.4257 > -15.5665 > 1 > -1.7097 > 0 > 6 > -21.1535 > -1.03776 > -2.99184 > -3.06756 > 8.59182 > -0.0727013 > -0.664599 > 0 > 0 > -1.21088 > 0.513109 > -0.199456 > > 0 > -10.8674 > 0 > 1.4092 > -3.53267 > 1.43559 > -6.7389 > -0.724496 > 15 > -1.96172 > receptor > 0.995346 > 0.4414257494233777 > 0.081553850833778849 > 0.80129764801297654 > dataset_14281034.dat > 13 > 3.914428399288826 > 1.3570695507101496 > 6.4717872478675025 $$$$ CCC(CC)(CC)N=C(N)NCc1ccccc1__fzkvdshg8sxxd OpenBabel03232010293D 18 18 0 0 0 0 0 0 0 0999 V2000 9.0708 3.3848 24.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2367 4.8332 25.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3499 5.8744 23.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9701 6.1534 23.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4372 5.0163 22.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 7.2082 24.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 7.8725 25.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4087 5.3603 23.0016 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6904 4.9659 23.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3536 5.0606 24.3071 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3317 4.4626 22.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4928 3.5700 22.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2213 2.2406 22.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1669 1.9911 23.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9945 0.7184 24.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8813 -0.3114 23.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9389 -0.0760 23.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1048 1.1887 22.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -74.96419803,66.31299967,59.10279245 > 75.75584145,-72.35091234,-60.66571424,-53.67554795,63.82029991,-23.04887478 11.08135150,3.95176924,23.60667820,2.29993723,0.31085894,-0.06975143 > CCC(CC)(CC)N=C(N)NCc1ccccc1 > 3.09492e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407783/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.2489 > -13.7972 > 1 > -1.37462 > 0 > 6 > -20.5235 > -0.76651 > 0.784942 > 2.16917 > 5.17662 > 0 > 0 > 0 > 0 > -0.299641 > 1.23491 > 0.0436079 > > 0 > -10.2367 > 0 > 1.27504 > -3.29869 > 1.43539 > -6.83562 > -0.568705 > 18 > -1.29161 > receptor > 0.993085 > 0.45379885357856364 > 0.095114521792585977 > 0.81248318536454134 > dataset_14281034.dat > 13 > 2.6491518513016183 > 0.42721496306365414 > 4.8710887395395828 $$$$ NCC#Cc1ccc(S(N)(=O)=O)cc1__zvz0m8wqmutgx OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 6.6742 -1.1931 17.7515 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -0.1878 19.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 1.0538 18.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.2691 19.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 -1.0458 20.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1059 -0.8344 20.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6071 -1.5887 21.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -2.5411 22.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3298 -3.3698 23.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8277 -4.0899 24.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4082 -4.9293 25.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4323 -5.8101 25.1228 N 0 3 0 0 0 0 0 0 0 0 0 0 6.4746 -2.7097 22.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9705 -1.9669 21.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 3 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 12 1 M END > -74.99648182,172.29032064,59.06004842 > 19.15223194,85.92981961,46.88901913,-120.41101366,-59.36163734,7.39634823 -1.92254771,21.30987397,-1.98738681,0.13766707,2.28210555 > NCC#Cc1ccc(S(N)(=O)=O)cc1 > 3.97475e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407588/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.3788 > -11.7304 > 1 > -1.85521 > 0.0283181 > 4 > -14.9643 > -0.837885 > 0.202173 > 0.341476 > 2.36417 > 0 > 0 > 0 > 0 > 0.0314355 > -1.25762 > 0.014441 > > 0 > -10.8506 > 0 > 1.37346 > -3.52388 > 1.43398 > -6.726 > -0.77504 > 14 > -1.59848 > receptor > 0.992482 > 0.28571756316873148 > 0.041570872943797792 > 0.52986425339366516 > dataset_14281034.dat > 14 > 1.8087127089657993 > 0.21329981011724536 > 3.4041256078143523 $$$$ NC(=NO)C1CN(C(=O)NCc2ccccc2)CCO1__e6uqg8g7s5lg7 OpenBabel03232010293D 20 21 0 0 0 0 0 0 0 0999 V2000 12.1164 4.8363 21.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 3.9597 22.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2390 4.1764 22.3673 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8950 5.3842 22.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4852 2.5450 22.3271 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9934 2.5339 22.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5760 1.1819 23.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6748 0.3738 22.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5299 -0.8129 22.6961 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 0.9732 21.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 1.2212 21.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 1.0071 20.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 -0.0307 19.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 -0.2464 18.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6005 0.5791 17.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1847 1.6191 18.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8194 1.8355 19.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4149 0.5778 24.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8904 0.6451 23.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2841 2.0014 23.4131 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 2 1 1 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 3 1 M END > -75.30549702,67.97650165,58.94057290 > -32.75477230,87.49335005,-111.22232532,-142.96062088,37.42246998,10.11640061 1.78709219,21.54820666,0.01687754,-0.55929860,-0.63239339 > NC(=NO)C1CN(C(=O)NCc2ccccc2)CCO1 > 2.2106e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407007/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.2503 > -20.6768 > 1 > -2.36853 > 0 > 4 > -22.0239 > -1.03384 > -1.36013 > -3.85943 > 7.20781 > 0.119034 > -0.180574 > 0 > 0 > 0.164874 > -0.189419 > -0.0680064 > > 0 > -10.2134 > 0 > 1.43607 > -3.29044 > 1.43005 > -6.89417 > -0.510668 > 20 > -1.61252 > receptor > 0.999892 > 0.45477913078023247 > 0.22014042387764299 > 0.68941783768282194 > dataset_14281034.dat > 3 > 3.9853600367045714 > 0.91015164197012044 > 7.060568431439024 $$$$ N/C(=N/O)c1ncccn1__wfotm3skzo1ii OpenBabel03232010293D 10 10 0 0 0 0 0 0 0 0999 V2000 14.5220 0.7045 22.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5034 1.1165 23.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8002 0.1905 23.8279 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7362 0.5201 24.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1648 2.5858 23.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9841 3.4303 22.5775 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6894 4.7476 22.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6321 5.2430 23.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 4.3335 24.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1345 3.0180 24.0173 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 2 3 1 10 1 M END > -74.27783841,67.50399249,59.19387920 > -1.98996548,-116.54416360,12.99119628,2.46150168,23.43927358,-1.53545898 0.66850425,-0.12067356 > N/C(=N/O)c1ncccn1 > 1.2935e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407044/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.8544 > -9.24012 > 1 > -0.0488362 > 0 > 1 > -15.4741 > -0.924012 > -3.38701 > -6.16017 > 6.92162 > -0.0647938 > -0.763683 > 0 > 0 > -0.0866224 > -0.472259 > -0.338701 > > 0 > -10.2273 > 0 > 1.26345 > -3.29354 > 1.43841 > -6.85304 > -1.02273 > 10 > -2.28544 > receptor > 0.996172 > 0.26405062118046241 > 0.0041629139865672462 > 0.52393832837435761 > dataset_14281034.dat > 13 > 1.8582708088904454 > 0.28156430840110019 > 3.4349773093797906 $$$$ CC(N)C(C)(O)c1ccc(S(N)(=O)=O)cc1__3f8prf4vgnbpj OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 12.8934 4.7738 24.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6639 5.1329 23.3016 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9533 4.8870 21.8450 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3349 4.4097 23.7168 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9418 4.7876 25.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 4.9455 22.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4259 2.8976 23.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0576 2.3002 22.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1340 0.9188 22.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5713 0.1124 23.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6786 -1.6715 22.8733 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3153 -2.3322 24.2682 N 0 5 0 0 0 0 0 0 0 0 0 0 9.6801 -1.8998 21.8276 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 -1.8169 22.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9129 0.6600 24.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 2.0445 24.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 3 1 12 -1 M END > -74.16694012,172.56855989,59.45147204 > 177.21325405,62.53970723,-52.01175797,-89.55366623,-146.18552251,79.41915529 10.74218079,1.62495763,23.20487693,1.26902683,1.38129422,0.38054882 > CC(N)C(C)(O)c1ccc(S(N)(=O)=O)cc1 > 3.99482e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407583/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.756 > -8.24495 > 1 > -1.0435 > 0 > 4 > -14.0971 > -0.515309 > -3.76427 > -5.1567 > 7.86238 > 0.0254011 > -0.0275593 > 0 > 0 > -1.27228 > 1.98675 > -0.235267 > > 0 > -10.7468 > 0 > 1.24239 > -3.54615 > 1.43069 > -6.46449 > -0.671674 > 16 > -1.42225 > receptor > 0.995586 > 0.45345778987011082 > 0.24248916027324594 > 0.66442641946697567 > dataset_14281034.dat > 4 > 3.7314432944506732 > 1.1500368037733901 > 6.3128497851279555 $$$$ NCC(F)Cc1ccc(S(N)(=O)=O)cc1__db5sutcq06cqd OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 10.5094 -4.1409 24.5651 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4410 -3.0891 23.8172 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1070 -3.6442 22.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4455 -2.7600 24.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4599 -1.6645 23.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3421 -1.6479 22.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1759 -0.5432 22.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1308 0.5514 23.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0587 1.7201 22.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3427 3.0413 22.6649 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7971 3.4905 23.8360 F 0 0 0 0 0 0 0 0 0 0 0 0 13.2623 4.1544 22.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4466 5.3962 21.9829 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2449 0.5136 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4033 -0.5891 24.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -75.44284726,67.30922705,59.21622285 > 69.31341167,79.77701089,118.72437569,72.84832835,-178.55881483,70.22577337 11.04748934,-0.13072920,23.34812623,-2.11881919,0.74394157,0.22261457 > NCC(F)Cc1ccc(S(N)(=O)=O)cc1 > 3.03594e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407596/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.3369 > -10.5881 > 1 > -1.01052 > 0 > 5 > -17.5523 > -0.705871 > -0.519825 > -0.680073 > 3.66769 > 0 > 0 > 0 > 0 > -0.179788 > -1.48663 > -0.034655 > > 0 > -10.229 > 0 > 1.40361 > -3.31727 > 1.43915 > -6.84782 > -0.681931 > 15 > -1.42246 > receptor > 0.992237 > 0.42873290012812026 > 0.27020495097952563 > 0.58726084927671485 > dataset_14281034.dat > 1 > 4.1396592293763472 > 1.9393990633082709 > 6.339919395444424 $$$$ CCCCC(=O)c1ccc(S(N)(=O)=O)cc1__uf7yit54lea7f OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 3.9218 -1.5670 26.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -0.1241 26.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4507 0.0108 25.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6630 1.4599 25.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 1.6153 24.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 2.1617 24.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 1.0509 22.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5475 0.4731 22.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 -0.0121 20.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5940 0.0666 20.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4509 -0.5894 18.4418 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5098 -1.8634 18.5575 N 0 5 0 0 0 0 0 0 0 0 0 0 5.8573 0.5192 17.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -0.8796 18.1148 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7904 0.6156 20.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 1.1118 21.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 12 -1 M END > -66.35281069,172.87608316,59.10114327 > 178.12494142,-174.07539770,-109.06725260,4.72657672,-35.81047138,-41.19081829 6.23439847,0.15856436,21.78554790,1.80084130,0.73751011,1.30160329 > CCCCC(=O)c1ccc(S(N)(=O)=O)cc1 > 1.51878e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407640/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.1699 > -4.02781 > 1 > -1.29921 > 0 > 6 > -11.0105 > -0.251738 > -0.654349 > -0.167262 > 3.06769 > 0 > 0 > 0 > 0 > -0.570718 > -0.138307 > -0.0408968 > > 0 > -10.4878 > 0 > 0.474992 > -3.31817 > 1.43534 > -6.62021 > -0.655487 > 16 > -0.948121 > receptor > 0.990807 > 0.39658213704597089 > 0.20455667915523296 > 0.58860759493670889 > dataset_14281034.dat > 3 > 2.0360849432745405 > 0.85433445253417972 > 3.2178354340149018 $$$$ NC(=NO)N(CCO)c1ccccc1__yqbtxevg9ovw8 OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 10.2994 4.0694 23.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9759 3.1814 22.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7896 3.6581 21.9828 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1462 4.9955 21.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8133 1.8238 23.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5231 1.2861 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 1.0734 25.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6322 0.1602 25.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9134 0.9295 22.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2362 1.3976 22.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2979 0.5255 22.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0477 -0.8192 22.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7391 -1.2955 22.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6771 -0.4253 22.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -74.64209727,171.33331181,59.22165097 > -86.82462297,-95.23310799,23.81576037,-58.81628427,-62.77816501,11.62759482 1.56611763,23.15628091,2.05813651,0.61049640,-0.31281094 > NC(=NO)N(CCO)c1ccccc1 > 4.09476e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407774/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.849 > -8.89117 > 1 > -0.849361 > 0 > 3 > -14.4033 > -0.635084 > -5.10487 > -11.6668 > 16.1331 > 0.0181029 > -0.0181029 > 0 > 0 > 0.666978 > -0.980201 > -0.364633 > > 0 > -10.8529 > 0 > 1.39971 > -3.53902 > 1.43933 > -6.71678 > -0.775208 > 14 > -1.77493 > receptor > 0.999889 > 0.34777936380788477 > 0.20039651930615085 > 0.49516220830961866 > dataset_14281034.dat > 6 > 3.337317820674933 > 0.65687246794554444 > 6.0177631734043198 $$$$ N[C@@H](CO)c1ccc(S(N)(=O)=O)cc1__c7a3gu12t6et1 OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 14.0598 -1.8199 22.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4556 -1.3293 22.4361 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8927 -1.5044 21.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9109 -1.9386 23.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6367 0.4106 22.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5894 1.1217 23.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7184 2.4944 23.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8964 3.1752 23.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9913 4.6517 23.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9070 5.3356 22.4432 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6845 5.4664 23.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4201 5.8076 22.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9454 2.4413 22.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8135 1.0648 22.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 10 1 M END > -73.74608392,171.19461885,59.04322742 > 172.78797566,-157.75849869,-152.75987996,-14.57624473,-84.32747896,76.29435061 12.62175917,1.54718736,22.67863949,-1.55738093,0.19819993,0.04735305 > N[C@@H](CO)c1ccc(S(N)(=O)=O)cc1 > 3.65772e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407611/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.7764 > -17.2686 > 1 > -1.72672 > 0 > 4 > -20.7978 > -1.23347 > 0.336772 > -3.36117 > 11.3993 > 0.0766796 > -0.274803 > 0 > 0 > 1.75665 > -0.897167 > 0.0240551 > > 0 > -10.8445 > 0 > 1.29842 > -3.50273 > 1.43343 > -6.75162 > -0.77461 > 14 > -1.98403 > receptor > 0.995476 > 0.4571773873038012 > 0.22734213680174056 > 0.68701263780586186 > dataset_14281034.dat > 13 > 3.2442118789194763 > 0.94263907963214311 > 5.545784678206811 $$$$ NC(Cc1ccccc1S(N)(=O)=O)C(F)(F)F__utbkmx6trn3os OpenBabel03232010293D 17 17 0 0 0 0 0 0 0 0999 V2000 13.5220 -1.2574 20.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9681 -0.7254 22.2744 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5807 -1.8328 22.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6542 0.5458 22.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3953 -0.3736 23.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7259 -1.4862 23.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5107 -1.3310 24.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9598 -0.0641 24.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6236 1.0529 23.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 0.9300 23.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4614 2.2205 22.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8024 3.2752 23.7201 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0825 4.0112 23.3448 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6563 4.2983 23.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5349 3.7482 24.4201 F 0 0 0 0 0 0 0 0 0 0 0 0 12.0532 5.2915 24.7498 F 0 0 0 0 0 0 0 0 0 0 0 0 11.3505 4.8632 22.7321 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 1 13 1 M END > -72.54367581,171.90432246,59.21444266 > 73.78910614,81.84004103,-120.02100530,143.40647184,44.80105068,64.92535847 12.43407815,1.39732973,23.21486529,-1.27467526,0.45942423,0.11144506 > NC(Cc1ccccc1S(N)(=O)=O)C(F)(F)F > 4.42367e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407576/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.0374 > -15.8563 > 1 > -1.95864 > 0.0917034 > 5 > -20.0554 > -0.932723 > -1.37189 > -3.86377 > 10.4108 > 0.515655 > -0.515655 > 0 > 0 > -1.19323 > -0.442312 > -0.0806993 > > 0 > -10.8092 > 0 > 1.09617 > -3.48867 > 1.43909 > -6.69127 > -0.635835 > 17 > -1.64926 > receptor > 0.993064 > 0.49061806188722007 > 0.25251051148718406 > 0.72872561228725607 > dataset_14281034.dat > 2 > 4.1686952687623204 > 1.5445124238259269 > 6.7928781136987153 $$$$ Oc1nnc(Cc2ccsc2)o1__6w6o7ajptfpou OpenBabel03232010293D 12 13 0 0 0 0 0 0 0 0999 V2000 12.0356 5.4893 21.2548 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5891 4.6759 22.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7574 4.7535 22.6640 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8862 3.6966 23.4646 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7861 2.9857 23.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3879 1.6979 24.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8412 0.4960 23.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9792 0.4762 22.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1845 -0.7565 21.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0204 -1.9009 22.2794 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2377 -0.7489 23.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8868 3.5744 22.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 3 1 4 1 M END > -74.18527198,173.36775249,59.10490560 > 1.15111433,-85.65697676,26.15705879,12.96463641,1.76983344,22.63002219,-1.90036016 -1.36909427,2.79122179 > Oc1nnc(Cc2ccsc2)o1 > 3.93215e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407439/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.3175 > -13.6381 > 1 > -1.85215 > 0.304117 > 2 > -16.2613 > -1.1365 > 0.160485 > -0.0899145 > 2.7464 > 0 > 0 > 0 > 0 > 0.205442 > -0.971115 > 0.0133737 > > 0 > -10.84 > 0 > 1.1934 > -3.5035 > 1.43546 > -6.70207 > -0.90333 > 12 > -2.02646 > receptor > 0.991074 > 0.35773818651353329 > 0.18042867497646525 > 0.53504769805060137 > dataset_14281034.dat > 2 > 2.8003362556426104 > 0.91824649317169871 > 4.6824260181135235 $$$$ NC[C@@H](S)c1ccc(S(N)(=O)=O)cc1__6af8sieqdh3zh OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 12.3962 -1.5812 22.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8113 -0.6888 22.5668 S 0 0 0 0 0 0 0 0 0 0 0 0 14.4948 -1.0441 23.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4276 -0.8624 21.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1916 0.9579 22.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9840 2.0409 22.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4646 3.3332 22.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1529 3.5584 22.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6054 4.9649 22.8716 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5173 6.1264 23.9861 S 0 5 0 0 0 0 0 0 0 0 0 0 10.1254 5.0218 23.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6438 6.3818 22.9427 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3794 2.4490 23.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8901 1.1547 23.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 1 0 0 0 9 8 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 10 -1 12 1 M END > -74.53357617,172.57945355,58.85460076 > -56.45789860,-158.92413648,-167.27465231,-63.80299953,-179.10006415,12.59745929 2.29662006,22.91701914,1.20559636,0.05257043,-2.99316171 > NC[C@@H](S)c1ccc(S(N)(=O)=O)cc1 > 3.13548e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407604/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.0821 > -11.317 > 1 > 0 > 0.00368908 > 4 > -20.7355 > -0.808358 > -8.91786 > -1.79606 > 4.5397 > 0 > 0 > 0 > 0 > -8.01982 > 7.62481 > -0.63699 > > 0 > -10.8472 > 0 > 1.29378 > -3.49376 > 1.42724 > -6.75153 > -0.774801 > 14 > -2.22015 > receptor > 0.990739 > 0.54540027278383874 > 0.29524137957796726 > 0.79555916598971033 > dataset_14281034.dat > 13 > 3.1833791279543342 > 0.95910460845531009 > 5.4076536474533583 $$$$ CC(O)(CN)c1ccc(S(N)(=O)=O)cc1__e0b7hd26cumx6 OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 10.4728 4.2567 24.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4982 4.1392 23.6761 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9711 4.8023 22.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7849 4.9323 24.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5813 5.2352 22.8160 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8214 2.6843 23.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1504 2.2105 23.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4486 0.8944 22.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4166 0.0308 22.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7886 -1.5798 21.9341 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3422 -1.8252 22.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9463 -2.5445 22.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9127 -1.4987 20.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0923 0.4721 22.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8005 1.7765 22.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 5 1 M END > -74.25763764,67.57302196,59.12935750 > -168.48749163,-160.35457619,-125.94965982,66.20219385,20.88798430,45.13105206 12.34044894,1.34380441,22.76399991,1.72673941,0.22172835,0.20353204 > CC(O)(CN)c1ccc(S(N)(=O)=O)cc1 > 3.94198e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407621/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.8703 > -13.9037 > 1 > -1.06496 > 0 > 4 > -19.6828 > -0.926914 > -3.75757 > -5.81595 > 9.77662 > 0.0455239 > -0.0455239 > 0 > 0 > -1.00438 > 1.1299 > -0.250505 > > 0 > -10.209 > 0 > 1.26636 > -3.2865 > 1.43627 > -6.84944 > -0.680599 > 15 > -1.85802 > receptor > 0.998557 > 0.48797289298865248 > 0.22655143873638969 > 0.74939434724091525 > dataset_14281034.dat > 13 > 3.509300836493745 > 1.1174379656365547 > 5.9011637073509373 $$$$ NC(N)=NCc1ccncn1__75o37rpv5uq02 OpenBabel03232010293D 11 11 0 0 0 0 0 0 0 0999 V2000 12.1685 4.7587 22.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9819 3.8020 22.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1326 4.1688 23.2985 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 2.5004 22.5903 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4210 1.3813 23.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6404 0.0866 23.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5707 -0.7243 21.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8188 -1.8819 22.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1722 -2.2615 23.1544 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2745 -1.4446 24.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9818 -0.3070 24.2167 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M CHG 2 4 1 11 1 M END > -74.69761445,-71.74582618,59.02355975 > 166.80647946,84.86396585,12.44877927,1.03922152,22.98245177,0.72907304,-1.23924921 -0.88118496 > NC(N)=NCc1ccncn1 > 1.45243e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407102/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.0536 > -18.0479 > 1 > -3.05992 > 0.00161727 > 2 > -15.0523 > -1.64072 > -0.100788 > -0.204867 > 3.16721 > 0 > 0 > 0 > 0 > 0.00164503 > -0.576466 > -0.00916257 > > 0 > -7.90491 > 0 > 1.70168 > -3.28552 > 1.72371 > -6.20352 > -0.718629 > 11 > -2.36851 > receptor > 0.998393 > 0.31386768130257481 > 0.15833026345500806 > 0.46940509915014161 > dataset_14281034.dat > 6 > 3.0118255339135196 > 0.77431858541161513 > 5.2493324824154231 $$$$ O=P(O)(O)c1cc2cc(F)ccc2[nH]1__6mpii1hzpi56k OpenBabel03232010293D 14 15 0 0 0 0 0 0 0 0999 V2000 13.4222 -2.6511 22.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2785 -1.1098 22.8341 P 0 0 1 0 0 0 0 0 0 0 0 0 12.4721 -0.9866 21.5207 O 0 5 0 0 0 0 0 0 0 0 0 0 12.1406 -1.2304 24.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1087 0.7120 22.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0273 1.6140 22.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5049 2.9277 22.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9678 4.2273 22.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1664 5.3153 22.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5992 6.5568 22.3942 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9326 5.1509 23.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4556 3.8734 23.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2659 2.7887 23.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0653 1.4473 23.3883 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 3 -1 M END > -75.10682086,171.05268023,58.86094976 > -24.91248031,-137.37480487,12.91177184,1.70924384,22.83903408,-1.58377931 0.59625227,-0.00845445 > O=P(O)(O)c1cc2cc(F)ccc2[nH]1 > 3.60652e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407731/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > nan > -12.1104 > 1 > 0 > 0.0358609 > 1 > -18.6898 > -0.865032 > nan > nan > nan > -0.00580279 > -0.00774232 > 0 > 0 > -0.381027 > -0.218063 > nan > > 0 > -10.8609 > 0 > 1.488 > -3.51603 > 1.42745 > -6.78761 > -0.775777 > 14 > nan > receptor > 0.997604 > 0.35364227206727666 > 0.047317135117714577 > 0.6599674090168387 > dataset_14281034.dat > 13 > 2.7117521499335751 > 0.36043496286839488 > 5.0630693369987565 $$$$ Cc1ccncc1NC(N)=NN__1n4enr34olwhb OpenBabel03232010293D 12 12 0 0 0 0 0 0 0 0999 V2000 11.0104 1.9709 23.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1568 1.1363 23.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9147 -0.2188 22.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9511 -1.0106 22.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2053 -0.5537 22.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4254 0.7425 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4561 1.6507 22.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7233 3.0228 23.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3449 4.1608 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3591 4.1237 21.3758 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9532 5.3783 22.5879 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5068 6.5275 21.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 11 1 M END > -74.80836204,171.13703040,59.21625937 > -68.34028592,156.99900359,13.08880198,2.38844934,22.50551491,1.65121674,-0.21137822 3.08244659 > Cc1ccncc1NC(N)=NN > 1.58022e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407632/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.8512 > -15.2677 > 1 > -1.41986 > 0 > 2 > -17.8402 > -1.27231 > 3.27775 > 8.36198 > 3.02699 > 0 > 0 > 0 > 0 > -0.903243 > -0.323647 > 0.273146 > > 0 > -10.8613 > 0 > 1.43785 > -3.5431 > 1.43916 > -6.72945 > -0.905107 > 12 > -1.90427 > receptor > 0.997177 > 0.34316461001897874 > 0.11509375099226953 > 0.571235469045688 > dataset_14281034.dat > 13 > 2.5025221616102815 > 0.518445816811825 > 4.4865985064087379 $$$$ C#CC(C)(C)c1ccc(S(N)(=O)=O)cc1__7gvvecqm3euo5 OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 6.0220 -2.1850 21.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7993 -2.9135 22.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -3.7626 22.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1255 -3.8187 24.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 -5.2000 22.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 -3.1007 22.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4632 -2.2833 21.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7628 -1.7851 21.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7154 -2.0890 22.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4087 -1.4900 22.3689 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7979 -0.7782 23.7377 N 0 5 0 0 0 0 0 0 0 0 0 0 14.1660 -2.7097 22.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -0.5900 21.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3829 -2.8715 23.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0821 -3.3697 23.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 -1 M END > -74.25350229,171.72510834,58.89338331 > 6.26129414,-24.32464760,129.57207457,-156.93255740,10.54893969,-2.48499202 22.54801903,2.91126402,0.22685926,2.28661366 > C#CC(C)(C)c1ccc(S(N)(=O)=O)cc1 > 2.5391e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407594/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.459 > -7.79346 > 1 > 0 > 0.0727968 > 4 > -17.5574 > -0.519564 > 0.192175 > 0.286473 > 2.10081 > 0 > 0 > 0 > 0 > 0.0489385 > 0.259727 > 0.0128117 > > 0 > -10.8577 > 0 > 1.32104 > -3.49682 > 1.42851 > -6.77161 > -0.723849 > 15 > -1.2306 > receptor > 0.993410 > 0.25012249888919186 > 0.015978843562673851 > 0.48426615421570984 > dataset_14281034.dat > 8 > 2.4640561697570993 > 0.24201568878236204 > 4.6860966507318373 $$$$ Cc1ccncc1C(=O)NO__7zm6992gc0gve OpenBabel03232010293D 11 11 0 0 0 0 0 0 0 0999 V2000 13.7912 0.8583 22.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6264 1.5002 23.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8492 0.6990 24.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7367 1.2423 24.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3470 2.5200 24.7564 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1012 3.2850 23.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2431 2.8426 23.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9018 3.8418 22.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9456 3.5681 21.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2768 5.0530 22.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1432 6.1748 22.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > -75.44817361,171.63728700,59.10070001 > -5.69071853,139.01194533,-40.38100581,12.32501167,2.97332917,23.19972625 -2.00304008,0.60715854,-0.26790507 > Cc1ccncc1C(=O)NO > 1.41311e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407673/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.8057 > -9.72092 > 1 > -1.42396 > 0.0017097 > 2 > -12.288 > -0.88372 > -2.2151 > -3.47754 > 4.28151 > 0 > 0 > 0 > 0 > -0.476329 > 1.01136 > -0.201373 > > 0 > -10.8697 > 0 > 1.48388 > -3.53841 > 1.43532 > -6.75764 > -0.988153 > 11 > -2.07325 > receptor > 0.992878 > 0.40910677512295596 > 0.32470170678556176 > 0.49351184346035015 > dataset_14281034.dat > 2 > 2.3679869359888404 > 0.92734488602222875 > 3.8086289859554538 $$$$ CC(C)(CC(=O)O)c1ccc(S(N)(=O)=O)cc1__fiin4gyeodgqd OpenBabel03232010293D 17 17 0 0 0 0 0 0 0 0999 V2000 7.0159 3.6629 24.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 3.8983 22.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 5.2629 22.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3361 3.9387 23.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0590 2.7730 23.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8245 2.0515 23.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7882 2.6603 24.9766 O 0 5 0 0 0 0 0 0 0 0 0 0 7.5117 2.7632 21.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4740 1.7839 21.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2527 0.8356 20.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 0.8299 19.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7985 -0.3658 18.3374 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -1.5020 18.9194 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1741 0.4272 17.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1640 -0.7975 18.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 1.7378 20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 2.6826 21.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 7 -1 13 -1 M END > -74.90289494,171.67467739,59.04949807 > 56.74187955,-109.47834520,107.12523287,104.24151615,-171.61674911,7.75484820 1.71892670,20.97774378,1.17235111,-0.55378893,0.73017880 > CC(C)(CC(=O)O)c1ccc(S(N)(=O)=O)cc1 > 2.33839e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407613/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.9504 > -6.31297 > 1 > -0.376125 > 0 > 5 > -15.4341 > -0.371351 > -0.776894 > 0.0944252 > 3.30713 > 0 > 0 > 0 > 0 > -0.824106 > 1.45597 > -0.0456996 > > 0 > -10.8605 > 0 > 1.40805 > -3.52497 > 1.43363 > -6.7478 > -0.638853 > 17 > -1.0559 > receptor > 0.991053 > 0.41178305094288276 > 0.2407996619764684 > 0.58276643990929711 > dataset_14281034.dat > 14 > 2.3490469497845736 > 0.73255114095738139 > 3.9655427586117673 $$$$ CCNCCCc1ccc(S(N)(=O)=O)cc1__rzlq67r7tg9cw OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 7.2249 7.7666 23.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 7.1933 24.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8747 5.7674 24.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 4.9584 24.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 3.7872 23.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 4.2199 22.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 3.0326 21.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 2.6407 20.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 1.5101 19.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6884 0.7878 19.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -0.6230 18.4891 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 -0.0087 17.0886 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 -0.8996 18.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -1.6422 18.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8078 1.1716 20.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 2.2988 21.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > -69.88280169,173.14257642,58.97067223 > -111.97664821,135.78059421,-59.56516189,-173.51944392,89.17187404,46.73426875 104.80346970,6.60879709,2.35140593,20.86914789,-1.59352057,-0.69458382,-2.45709010 > CCNCCCc1ccc(S(N)(=O)=O)cc1 > 3.15677e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407575/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.1485 > -8.69208 > 1 > -2.42117 > 0 > 7 > -12.8601 > -0.543255 > 1.21535 > 4.27026 > 4.29821 > 0 > 0 > 0 > 0 > -0.919775 > -0.667923 > 0.0759597 > > 0 > -10.6717 > 0 > 0.732385 > -3.39313 > 1.43104 > -6.65649 > -0.666983 > 16 > -1.13428 > receptor > 0.990717 > 0.36286082811355452 > 0.082219851172957381 > 0.64350180505415167 > dataset_14281034.dat > 14 > 1.4322515240920688 > 0.26706628517264014 > 2.5974367630114976 $$$$ CCC(CC)(C(N)=NN)c1ccccc1__oqt8qz3tds24e OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 10.4554 2.0146 23.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1592 3.0931 24.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4117 4.5818 24.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3959 5.5236 25.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0969 5.5522 26.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8225 4.7199 23.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 4.9478 24.4683 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9216 4.6402 22.3724 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1523 4.9025 21.7727 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3013 4.9982 23.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 4.0847 22.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 4.4405 21.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3371 5.7273 21.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 6.6510 21.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2732 6.2897 22.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 8 1 M END > -74.38321211,171.24183885,59.02491092 > -166.30960015,-60.49813847,-87.67076412,-2.93891458,173.13219276,10.11018691 4.79272570,23.44243630,0.37859167,-0.14199262,1.76513678 > CCC(CC)(C(N)=NN)c1ccccc1 > 3.77814e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407744/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.3887 > -9.13897 > 1 > -1.35619 > 0 > 5 > -14.9279 > -0.609265 > 0.619813 > 0.491726 > 2.81673 > 0 > 0 > 0 > 0 > 0.37395 > 1.61464 > 0.0413209 > > 0 > -10.8695 > 0 > 1.37533 > -3.51442 > 1.43283 > -6.77227 > -0.724633 > 15 > -1.29258 > receptor > 0.997355 > 0.28513626670439823 > 0.015822412408527504 > 0.55445012100026891 > dataset_14281034.dat > 13 > 1.2940918631410094 > 0.085549558644196028 > 2.5026341676378228 $$$$ CC(C)C(CN)[S+]([O-])Cc1ccccc1__fqg338wxako67 OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 9.9937 6.1297 24.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1443 4.6250 23.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9177 4.2005 22.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5244 4.2798 23.0803 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7126 4.4248 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0274 4.5070 23.3684 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5376 2.5206 22.4340 S 0 3 1 0 0 0 0 0 0 0 0 0 13.1374 2.4503 22.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5683 1.6260 24.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5225 0.1367 23.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4461 -0.6355 24.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4399 -2.0254 24.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5068 -2.6543 23.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5781 -1.8986 22.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5854 -0.5110 23.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 6 1 7 1 M END > -75.21238431,69.59888638,59.04673703 > 71.38401709,-162.74701935,-162.99332956,-90.78219758,-167.22229679,177.56961663 -117.35572008,11.55966962,2.00430864,23.34691351,1.62131984,0.18142572,-0.02822664 > CC(C)C(CN)[S+]([O-])Cc1ccccc1 > 1.54868e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407758/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0599 > -13.0249 > 1 > -1.72082 > 0 > 5 > -17.5741 > -0.868326 > 2.1889 > 2.76904 > 3.43038 > -0.165092 > 0 > 0 > 0 > 1.3657 > -0.439185 > 0.145927 > > 0 > -10.224 > 0 > 1.55714 > -3.29835 > 1.43354 > -6.95587 > -0.681597 > 15 > -1.404 > receptor > 0.995956 > 0.43251864978209731 > 0.093601072340186109 > 0.77143622722400851 > dataset_14281034.dat > 13 > 3.9512398612947393 > 1.322280784400709 > 6.5801989381887678 $$$$ COC(=O)c1cccc([C@H](O)CCN)c1__gv8cttwwarpyn OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 13.8974 -1.8509 20.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3183 -0.7789 21.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8127 -1.1874 22.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9251 -2.3067 23.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0961 -0.0843 23.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6198 -0.3536 24.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9228 0.6179 25.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7061 1.8735 24.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1944 2.1833 23.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9172 3.5651 22.8710 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7760 3.8362 21.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 4.7388 23.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5296 5.0270 24.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2258 5.6156 23.0147 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8764 1.1821 22.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 6 0 0 0 10 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 14 1 M END > -75.09520657,-69.73682798,59.03311940 > 6.52915615,-175.13070832,72.36085968,68.47186331,164.14898515,70.82259015 64.79483099,12.12282156,1.52756322,23.07523914,-1.27303320,0.97835045,-0.07756647 > COC(=O)c1cccc([C@H](O)CCN)c1 > 2.8209e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407557/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.6326 > -8.03206 > 1 > -0.849512 > 0.00826561 > 5 > -15.585 > -0.53547 > -2.71755 > -5.38467 > 8.05746 > 0.072018 > -0.636816 > 0 > 0 > -0.270079 > 2.61409 > -0.18117 > > 0 > -7.88297 > 0 > 1.55404 > -3.29466 > 1.75646 > -6.24047 > -0.525531 > 15 > -1.24217 > receptor > 0.990711 > 0.44165812526309511 > 0.19678936657352258 > 0.6865268839526677 > dataset_14281034.dat > 2 > 3.4338666595012746 > 0.91237680013574185 > 5.9553565188668065 $$$$ CC(NCC(=O)NCc1ccccc1)/C(N)=N/O__8yv56gp6ybqe5 OpenBabel03232010293D 18 18 0 0 0 0 0 0 0 0999 V2000 11.1953 2.8061 22.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2224 2.9760 23.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0515 1.7643 23.7889 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8613 1.3664 22.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6585 -0.1230 22.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5843 -0.8515 21.9365 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3557 -0.3990 22.2551 N 0 5 0 0 0 0 0 0 0 0 0 0 12.0045 -1.6641 21.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8569 -2.2748 22.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5674 -2.3079 21.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 -2.8570 22.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7202 -3.3917 23.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0001 -3.3875 24.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0579 -2.8430 23.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 4.3036 23.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2787 4.3575 23.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2177 5.3903 23.6237 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8786 6.5856 23.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 7 -1 17 1 M END > -72.71388558,173.41684750,59.21060108 > 61.17806892,-121.30562987,-129.31512307,-140.02570856,164.30743484,142.15310905 108.36765281,-18.00062473,-68.94999897,11.97287005,0.70401504,22.99524934 1.18666550,0.26492319,0.18082922 > CC(NCC(=O)NCc1ccccc1)/C(N)=N/O > 1.45202e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407780/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.3732 > -16.5129 > 1 > -2.506 > 0 > 8 > -21.3925 > -0.917386 > 2.92306 > 3.49734 > 4.55109 > -0.229613 > -0.0618265 > 0 > 0 > 1.95507 > -0.964844 > 0.162392 > > 0 > -10.7833 > 0 > 1.00988 > -3.4815 > 1.43897 > -6.64603 > -0.599075 > 18 > -1.35407 > receptor > 0.999969 > 0.35300784263363372 > 0.12282032102885679 > 0.58319536423841067 > dataset_14281034.dat > 2 > 3.2726532842718492 > 0.37627729687042794 > 6.1690292716732706 $$$$ NC(N)=Nc1ccc(S(N)(=O)=O)cc1__9khaa7ye7u9gn OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 12.3320 -3.2839 22.9593 N 0 5 0 0 0 0 0 0 0 0 0 0 13.5820 -2.3938 22.5513 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7761 -2.6361 23.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7991 -2.2603 21.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1257 -0.7085 23.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1472 -0.4745 23.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8100 0.8404 24.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4619 1.9070 23.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0500 3.2145 24.0283 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7809 4.3367 23.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0995 4.3593 23.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1649 5.5087 24.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4175 1.6576 22.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7661 0.3440 22.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 1 -1 9 1 M END > -74.05136500,170.55606483,51.77129673 > -29.76724784,22.36549739,13.09839657,0.46393605,23.20212884,1.43045926,-0.54798587 -3.01267592 > NC(N)=Nc1ccc(S(N)(=O)=O)cc1 > 2.89299e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407592/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.4582 > -18.9613 > 1 > -2.10086 > 0.00715507 > 2 > -19.2542 > -1.35438 > 0.384167 > 0.84108 > 1.22801 > 0 > 0 > 0 > 0 > -0.036373 > -0.467922 > 0.0274405 > > 0 > -4.88104 > 0 > 1.71609 > -2.02077 > 0.865332 > -3.19512 > -0.348646 > 14 > -1.67559 > receptor > 0.999175 > 0.3947261781044209 > 0.20171846847495395 > 0.58773388773388779 > dataset_14281034.dat > 2 > 3.0516573599811796 > 0.78030094105604042 > 5.3230137789063185 $$$$ N[C@@H](CCc1ccccc1)[C@H](O)C(=O)O__zibdrjsavtijz OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 12.6098 4.9896 21.6020 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2031 4.2110 22.8327 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1481 2.7195 22.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 1.8128 23.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5336 0.3923 23.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4120 0.1030 22.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1267 -1.2127 22.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9605 -2.2510 22.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0810 -1.9750 23.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3667 -0.6609 23.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8193 4.7339 23.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6547 6.0770 22.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0134 4.7576 24.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1597 4.0255 25.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8028 5.6227 25.2260 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 6 0 0 0 11 2 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 M CHG 2 1 1 15 -1 M END > -72.42156347,171.77766625,59.11668737 > -59.37260420,174.70317528,168.19856590,-60.90870836,-121.26021120,80.07893726 -23.49558002,11.38868777,2.42363605,23.28379876,-1.53644325,-1.25494662,-2.99124492 > N[C@@H](CCc1ccccc1)[C@H](O)C(=O)O > 2.87948e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407775/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.7666 > -11.1787 > 1 > -1.49734 > 0 > 5 > -16.4877 > -0.745244 > -1.78576 > -1.44958 > 8.94494 > 0.0354091 > -0.0354091 > 0 > 0 > -1.18136 > 0.862211 > -0.11905 > > 0 > -10.8022 > 0 > 1.0928 > -3.47666 > 1.43585 > -6.7072 > -0.720145 > 15 > -1.58444 > receptor > 0.994859 > 0.45889340339481938 > 0.27680897376705749 > 0.64097783302258127 > dataset_14281034.dat > 2 > 3.7970988577882983 > 1.6123911449255386 > 5.9818065706510577 $$$$ COC(=O)c1cccc(/C(N)=N/O)c1__mqyk0k7ad2zu5 OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 9.9856 -3.5876 24.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0597 -2.7202 23.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7140 -1.4329 23.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -0.9351 23.7661 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9129 -0.6391 23.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1831 -1.2141 23.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2831 -0.4268 22.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1228 0.9409 22.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8543 1.5493 22.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6980 3.0128 22.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5264 3.4515 21.9726 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7452 3.7971 22.6610 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7295 5.1828 22.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7505 0.7307 22.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -75.00689713,170.54130314,59.19532205 > 2.86507972,-0.81850988,154.68683049,-103.82422070,12.18678270,0.60716179 23.04239808,1.96123391,-0.10313867,2.95721130 > COC(=O)c1cccc(/C(N)=N/O)c1 > 2.52312e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407560/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.0232 > -11.3712 > 1 > -1.01749 > 0 > 3 > -16.3118 > -0.81223 > -2.78555 > -4.80345 > 7.54998 > 0 > 0 > 0 > 0 > -0.383825 > 1.69664 > -0.198968 > > 0 > -10.8664 > 0 > 1.51576 > -3.54842 > 1.43846 > -6.75194 > -0.77617 > 14 > -1.78737 > receptor > 0.999965 > 0.32062525876477699 > 0.17583128493836497 > 0.465419232591189 > dataset_14281034.dat > 12 > 3.4599690470536268 > 1.0953742651071205 > 5.8245638290001329 $$$$ CN(C/C(N)=N/O)Cc1cccc(Br)c1__sjxpv391zy04t OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 10.6741 1.4663 24.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7747 2.0263 23.3702 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0256 3.4454 23.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 4.2755 22.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0301 4.7382 21.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0668 4.4531 22.8825 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8307 5.2213 22.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9785 1.1945 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9575 -0.1847 23.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7857 -0.4772 21.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8183 -1.7608 21.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0217 -2.7694 21.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1995 -2.4881 23.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1285 -3.8571 23.7529 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.1644 -1.2076 23.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 6 1 M END > -73.98087093,171.34646160,51.80164840 > -159.61739839,72.87804299,80.29501447,-70.17736798,107.67846985,12.31625550 -0.08572182,23.06332584,1.31029232,0.60873491,0.04052639 > CN(C/C(N)=N/O)Cc1cccc(Br)c1 > 3.49797e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407159/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.7161 > -15.6054 > 1 > -1.64389 > 0.00240531 > 4 > -19.4282 > -1.04036 > -1.2624 > -2.10054 > 5.32201 > 0.0351729 > -0.0813441 > 0 > 0 > -0.331712 > -0.458432 > -0.0841597 > > 0 > -4.84835 > 0 > 1.63737 > -2.02136 > 0.865332 > -3.12108 > -0.323223 > 15 > -1.44774 > receptor > 0.999300 > 0.35347005928929981 > 0.044406537260145346 > 0.6625335813184543 > dataset_14281034.dat > 2 > 3.2797893268955458 > 0.55610905856721515 > 6.0034695952238772 $$$$ CCN(O)S(=O)(=O)c1cncc(C#N)c1__sptiken8kb6rr OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 11.2575 1.4177 23.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7604 1.6090 23.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4075 0.9300 22.6157 N 0 3 1 0 0 0 0 0 0 0 0 0 14.7354 1.4790 22.3807 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5022 -0.7565 22.8703 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3673 -1.1667 21.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8898 -0.8344 24.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9335 -1.4998 22.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5868 -2.6091 23.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3621 -3.1711 23.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4741 -2.6559 22.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7597 -1.5780 21.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7798 -1.0722 20.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 -0.6158 19.9735 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0207 -0.9840 21.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 3 0 0 0 0 M CHG 1 3 1 M END > -74.52997175,173.12543014,58.84627815 > 159.80318538,156.99860903,-169.36427464,-147.36908902,11.94298811,-0.69282276 22.53858428,0.30119357,-0.40081466,-0.25545833 > CCN(O)S(=O)(=O)c1cncc(C#N)c1 > 1.42089e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407479/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.9846 > -9.44626 > 1 > 0 > 0.178533 > 3 > -18.7389 > -0.62975 > 1.30451 > 1.52371 > 1.5389 > -0.0527819 > -0.00868746 > 0 > 0 > 0.722112 > -0.875864 > 0.0869673 > > 0 > -10.8429 > 0 > 1.25608 > -3.48907 > 1.42697 > -6.7429 > -0.722857 > 15 > -1.26564 > receptor > 0.998324 > 0.32262491079657918 > 0.15667436320105671 > 0.48857545839210159 > dataset_14281034.dat > 6 > 3.5595674869449034 > 0.52898746039127575 > 6.5901475134985317 $$$$ NC[C@@H](O)c1ccccc1S(N)(=O)=O__m8cbm945nglgy OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 9.9538 -2.2514 21.4695 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8247 -0.9479 22.5158 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 0.0155 21.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4925 -1.5015 23.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5090 -0.3371 22.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4978 -1.3414 22.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8491 -1.0162 22.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2296 0.3150 22.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2613 1.3220 22.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8777 1.0303 22.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8913 2.1794 22.6729 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1966 2.2980 21.4255 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4729 3.5838 22.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 4.5838 22.9262 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 6 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 14 1 M END > -74.88651631,66.55430212,59.21466891 > 53.45849235,-37.83240464,178.54503829,66.92077905,-66.80863603,-177.51081636 11.05706538,0.48021282,22.49815690,1.69001597,0.07835881,-3.10565387 > NC[C@@H](O)c1ccccc1S(N)(=O)=O > 2.54565e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407622/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.7324 > -10.9125 > 1 > -2.0633 > 0.408356 > 4 > -15.339 > -0.779463 > -7.59013 > -8.75992 > 11.1698 > -0.949344 > -0.0462708 > 0 > 0 > 0.0175964 > -1.04933 > -0.542152 > > 0 > -10.2298 > 0 > 1.27872 > -3.30853 > 1.4391 > -6.81567 > -0.7307 > 14 > -2.05232 > receptor > 0.997796 > 0.47355043490480142 > 0.29525782581435905 > 0.65184304399524373 > dataset_14281034.dat > 12 > 3.9361285099337193 > 1.4164676399156715 > 6.4557893799517672 $$$$ N#Cc1cccnc1C(=N)NO__u46es2efdv39a OpenBabel03232010293D 12 12 0 0 0 0 0 0 0 0999 V2000 9.4972 2.2248 22.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4081 1.5144 22.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6940 0.9141 22.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7961 -0.4594 22.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0508 -1.0369 22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1799 -0.2334 22.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0587 1.0953 22.6973 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8565 1.7186 22.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8381 3.2172 22.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9049 3.7978 21.5751 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7756 3.9639 22.9168 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7754 5.3544 22.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 2 7 1 10 1 M END > -75.51559341,-71.50750428,59.19397653 > -32.55203672,-171.05204215,12.54847329,1.98587753,22.57541314,1.71818809 0.13781594,3.05188011 > N#Cc1cccnc1C(=N)NO > 3.19282e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407478/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.1684 > -16.2756 > 1 > -2.02733 > 0 > 1 > -15.7827 > -1.3563 > -1.00422 > -1.8408 > 5.69428 > 0.0039309 > -0.0039309 > 0 > 0 > -0.0971881 > -0.472476 > -0.0836852 > > 0 > -7.88857 > 0 > 1.78432 > -3.31493 > 1.7332 > -6.17597 > -0.657381 > 12 > -2.09737 > receptor > 0.996581 > 0.2912413622494231 > 0.050342773319025202 > 0.53213995117982105 > dataset_14281034.dat > 13 > 2.5165201196469158 > 0.39415850253750101 > 4.6388817367563311 $$$$ CC(C)CCc1ccc(S(N)(=O)=O)cc1__1r4um66i9z3we OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3734 -0.3063 20.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -0.3451 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7543 -0.0916 18.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6618 0.6794 20.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9747 0.3134 21.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 -0.1691 22.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3829 0.6619 22.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7200 0.2687 22.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0735 -0.9721 22.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8276 -1.4216 22.0499 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9328 -2.8326 22.7674 N 0 5 0 0 0 0 0 0 0 0 0 0 14.1267 -1.4668 20.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4412 -0.3131 22.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1077 -1.8302 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7719 -1.4268 21.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 -1 M END > -75.14049120,172.59820882,58.86499004 > 69.94661952,104.62433937,104.69254639,126.71000071,-173.93574061,10.68530257 -0.69518372,21.44312473,2.99435599,0.31003041,-2.11760983 > CC(C)CCc1ccc(S(N)(=O)=O)cc1 > 2.5391e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407594/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.1984 > -8.57478 > 1 > 0 > 0 > 5 > -18.9748 > -0.571652 > 2.22865 > 5.00502 > 2.11907 > 0 > 0 > 0 > 0 > -0.273855 > -0.138529 > 0.148577 > > 0 > -10.8522 > 0 > 1.37253 > -3.50712 > 1.42758 > -6.75221 > -0.723482 > 15 > -1.14656 > receptor > 0.995801 > 0.37435899908677045 > 0.14974309538103472 > 0.5989749027925062 > dataset_14281034.dat > 16 > 3.8166898992190781 > 0.77143061423202552 > 6.8619491842061304 $$$$ NCC[C@@H](O)c1ccc(S(N)(=O)=O)cc1__9l44cu6fjtmeo OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 12.0616 -1.7218 22.8946 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4515 -0.9588 22.3390 S 0 0 0 0 0 0 0 0 0 0 0 0 14.5401 -1.4499 23.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4268 -1.0803 20.9049 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1332 0.7292 22.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0150 1.7347 22.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7075 3.0689 22.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5131 3.4074 23.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1568 4.8585 23.5406 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1905 5.7383 23.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9307 5.1823 25.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4514 6.6133 25.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5766 7.5681 25.1145 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6483 2.3782 23.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9493 1.0451 23.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 1 0 0 0 9 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -74.42999553,172.44924282,59.21693856 > -51.68962163,-174.55877610,-174.93624310,-56.24661289,-2.86215212,-76.91051117 -61.16269349,12.85837163,2.21725401,23.23040807,1.39836393,-0.66848521,-2.96017148 > NCC[C@@H](O)c1ccc(S(N)(=O)=O)cc1 > 3.99564e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407601/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7867 > -11.5167 > 1 > -0.366286 > 0.0185136 > 5 > -20.7639 > -0.76778 > -3.42175 > -8.16065 > 11.6614 > 0.225885 > -0.67616 > 0 > 0 > -0.109431 > -0.396289 > -0.228116 > > 0 > -10.8483 > 0 > 1.28621 > -3.52681 > 1.43918 > -6.69613 > -0.72322 > 15 > -1.71912 > receptor > 0.995200 > 0.49845451334018881 > 0.27580959256558379 > 0.72109943411479382 > dataset_14281034.dat > 13 > 3.2131794404757135 > 1.0040894102618405 > 5.422269470689586 $$$$ CC(N)(CO)c1ccc(S(N)(=O)=O)cc1__gd6ecfdz2hean OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 13.0157 5.4209 21.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3802 4.6222 22.9276 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0664 5.0758 24.1949 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9042 5.0844 23.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9044 6.4622 23.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5740 3.1280 22.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8680 2.6067 22.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0749 1.2347 22.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9909 0.3684 22.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2851 -1.4071 22.3493 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 -2.0870 22.9613 N 0 5 0 0 0 0 0 0 0 0 0 0 13.4383 -1.5970 20.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5034 -1.5624 23.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 0.8513 22.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4985 2.2247 22.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 3 1 11 -1 M END > -74.43604937,69.08764784,59.19305496 > 71.89813463,-64.19438042,52.21662194,178.05871337,162.59823500,-170.85521896 12.72746340,1.77757240,22.69747126,-1.76873539,-0.18828401,-3.05648098 > CC(N)(CO)c1ccc(S(N)(=O)=O)cc1 > 1.71334e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407642/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.9191 > -13.7584 > 1 > -0.387505 > 0.0195037 > 4 > -21.9384 > -0.917226 > 0.0631815 > -0.368065 > 3.04207 > -0.0434833 > -0.268339 > 0 > 0 > 0.395057 > 0.881808 > 0.0042121 > > 0 > -10.2239 > 0 > 1.40843 > -3.29682 > 1.43838 > -6.91084 > -0.681592 > 15 > -1.59461 > receptor > 0.991993 > 0.46161227710040204 > 0.23678739119790074 > 0.68643716300290336 > dataset_14281034.dat > 2 > 3.2011801451958641 > 0.92541726906761135 > 5.4769430213241179 $$$$ CN(CC(C)(C)O)c1ccc(S(N)(=O)=O)cc1__zdpjqkhwtpw0e OpenBabel03232010293D 17 17 0 0 0 0 0 0 0 0999 V2000 5.3060 3.5474 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 3.5708 22.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 4.2226 23.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 5.6527 22.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9290 6.6621 23.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 6.0913 22.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 5.6952 21.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 2.7775 21.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 2.1690 21.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 1.3045 20.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 1.0226 19.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -0.1624 18.0499 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -1.1555 18.3268 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3537 0.6818 16.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8731 -0.7524 18.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 1.6226 19.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3401 2.4889 20.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 13 -1 M END > -70.62784504,173.65208445,59.12325146 > -101.93186046,-144.51718256,74.15239460,-53.94053596,131.74768821,55.81362337 6.84959893,2.48588850,20.63296902,1.40703793,0.52782891,0.80158289 > CN(CC(C)(C)O)c1ccc(S(N)(=O)=O)cc1 > 4.24426e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407597/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.6746 > -7.91797 > 1 > -1.10396 > 0 > 5 > -14.5645 > -0.465763 > -0.0505044 > 1.85015 > 4.79102 > 0 > 0 > 0 > 0 > -0.975577 > 1.2216 > -0.00297084 > > 0 > -10.7062 > 0 > 0.770494 > -3.42192 > 1.43607 > -6.63725 > -0.629775 > 17 > -1.09851 > receptor > 0.991397 > 0.41059883464048047 > 0.17578835222985278 > 0.64540931705110816 > dataset_14281034.dat > 14 > 1.8335190658912242 > 0.58663529713746587 > 3.0804028346449828 $$$$ N/N=C(/N)NCCc1ccccc1__tupbb6g5zd1on OpenBabel03232010293D 13 13 0 0 0 0 0 0 0 0999 V2000 14.1901 -2.6796 22.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0118 -2.4534 22.8701 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7325 -1.1999 23.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6127 -1.0302 24.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5713 -0.1719 23.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3422 1.2138 23.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6740 2.0665 22.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6163 3.5335 22.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8938 3.9801 23.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8617 5.3361 24.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5577 6.2571 23.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2920 5.8254 22.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3236 4.4700 22.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 2 1 M END > -75.13725841,171.14241446,58.84530350 > 106.43469761,-94.27868480,-171.46711343,-62.55660576,12.83789838,1.72897254 23.11987256,-1.45966203,0.77823420,-0.04703057 > N/N=C(/N)NCCc1ccccc1 > 3.43244e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407776/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1407 > -9.372 > 1 > 0 > 0 > 4 > -18.772 > -0.720923 > 0.0978402 > 0.233804 > 3.84947 > -0.0221335 > -0.0405325 > 0 > 0 > 0.0561922 > -0.998351 > 0.00752617 > > 0 > -10.8666 > 0 > 1.48472 > -3.51481 > 1.42694 > -6.79327 > -0.835891 > 13 > -1.54929 > receptor > 0.999861 > 0.36431642629809219 > 0.13964012154737851 > 0.5889927310488059 > dataset_14281034.dat > 2 > 2.6829048719332369 > 0.39174373479242453 > 4.9740660090740487 $$$$ N[C@H](CO)Cc1ccccc1S(N)(=O)=O__hecko43xicsna OpenBabel03232010293D 15 15 0 0 0 0 0 0 0 0999 V2000 12.6398 -2.2369 22.9785 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1582 -0.6728 22.7006 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9368 -0.2759 23.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7084 -0.6403 21.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6160 0.2228 22.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4776 -0.5006 22.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2207 0.0977 22.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0881 1.4210 22.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2153 2.1550 23.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5045 1.5848 23.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6694 2.4788 23.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8238 3.6836 22.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2248 4.2102 22.6221 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8718 4.8415 22.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9831 5.8246 21.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 1 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 13 1 M END > -74.74396180,-73.07875142,59.09872597 > -64.63551883,-27.88832403,118.16093870,-173.30696166,27.24577589,-161.45169023 -62.08981498,12.15538721,1.34938163,22.67178875,-1.55798686,-0.02548227,-0.03702460 > N[C@H](CO)Cc1ccccc1S(N)(=O)=O > 2.85285e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407643/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9722 > -13.8033 > 1 > -1.87825 > 2.89858e-05 > 5 > -17.8174 > -0.920218 > -1.26493 > -4.96763 > 10.1966 > 0 > 0 > 0 > 0 > 1.21888 > -1.46139 > -0.0843287 > > 0 > -7.90404 > 0 > 1.85789 > -3.29372 > 1.70456 > -6.15715 > -0.526936 > 15 > -1.53148 > receptor > 0.997321 > 0.42516942239024047 > 0.24374090663615106 > 0.60659793814432983 > dataset_14281034.dat > 2 > 3.5429172987131157 > 0.7757477671705979 > 6.3100868302556359 $$$$ CCNC(=N)Nc1ccc(S(N)(=O)=O)cc1__5kjqb4xku4qeo OpenBabel03232010293D 16 16 0 0 0 0 0 0 0 0999 V2000 10.7181 6.5945 25.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0856 5.9350 25.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7510 5.9701 24.3855 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8219 4.8986 23.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8040 4.8606 22.6518 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9044 3.9174 23.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1766 2.5567 23.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1361 1.6500 23.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4292 0.3469 22.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7616 -0.0363 22.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0951 -1.7284 22.0663 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0191 -2.6168 22.8201 N 0 5 0 0 0 0 0 0 0 0 0 0 12.9083 -1.6558 20.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4721 -1.9008 22.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8073 0.8553 22.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5086 2.1671 23.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 5 1 12 -1 M END > -74.51722466,172.06489484,59.11891747 > -102.57999588,-164.13879262,-38.68804633,71.36550601,12.64063385,1.70369697 23.11345272,1.69708044,0.45432691,0.27128793 > CCNC(=N)Nc1ccc(S(N)(=O)=O)cc1 > 2.53213e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407598/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.9722 > -13.9992 > 1 > -0.639218 > 0.0340551 > 4 > -21.3962 > -0.874951 > -0.123053 > -3.11864 > 7.02783 > 0 > 0 > 0 > 0 > 1.43627 > -1.1198 > -0.00769084 > > 0 > -10.8499 > 0 > 1.32666 > -3.52116 > 1.43593 > -6.72096 > -0.678121 > 16 > -1.56076 > receptor > 0.996579 > 0.4035437917935184 > 0.11422082719403548 > 0.69286675639300133 > dataset_14281034.dat > 13 > 3.197869023602824 > 0.71780306018205908 > 5.6779349870235887 $$$$ C[C@@H](NC(N)=NN)c1ccccc1Br__nwje1faxd2gxi OpenBabel03232010293D 14 14 0 0 0 0 0 0 0 0999 V2000 9.1787 6.9217 23.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5661 5.4583 23.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9201 5.1218 24.1461 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9751 4.7555 23.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8759 4.5014 22.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2061 4.6226 24.0071 N 0 3 0 0 0 0 0 0 0 0 0 0 14.3182 4.2290 23.2452 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 4.5619 24.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 4.5057 25.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7066 3.6383 26.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8283 2.8091 25.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7864 2.8489 24.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6317 3.7086 23.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 3.6299 21.7667 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 6 1 M END > -75.29899121,-73.29503442,59.02680833 > -113.43871320,-73.09184671,-39.48762057,9.18235908,4.20945882,23.42398943 0.04987542,0.21290746,1.48201536 > C[C@@H](NC(N)=NN)c1ccccc1Br > 3.26819e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407176/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.2712 > -11.0827 > 1 > -2.63523 > 0 > 3 > -10.5229 > -0.791618 > -0.276474 > -0.191607 > 3.89666 > 0.0077781 > -0.0172538 > 0 > 0 > -0.207116 > -0.679355 > -0.0197482 > > 0 > -7.91204 > 0 > 1.95838 > -3.29822 > 1.69867 > -6.17064 > -0.565146 > 14 > -1.37651 > receptor > 0.995789 > 0.20149264186899293 > 0.0050398930918653297 > 0.39794539064612056 > dataset_14281034.dat > 13 > 0.85613454345549245 > 0.071403134080030545 > 1.6408659528309542 $$$$ NS(=O)(=O)c1ccc(B(O)O)cc1__m38snbd9u7f7e OpenBabel03232010293D 13 13 0 0 0 0 0 0 0 0999 V2000 13.8787 -1.1660 21.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3934 -0.6439 22.8559 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2435 -1.5813 23.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5285 -1.0997 23.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9698 1.0841 23.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7260 2.0576 22.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4156 3.4115 22.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3431 3.8044 23.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9968 5.3313 23.5242 B 0 0 0 0 0 0 0 0 0 0 0 0 12.5437 6.0827 24.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0635 5.9866 22.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5840 2.8240 24.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8974 1.4715 23.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 2 0 0 0 0 M END > -74.92390277,171.24115691,58.90705142 > 55.19564596,-39.92172227,-94.12555270,-6.35864031,-16.10675358,12.80692361 1.81211954,23.12341590,-1.08609856,1.05615679,-0.30844154 > NS(=O)(=O)c1ccc(B(O)O)cc1 > 3.83343e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407571/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9864 > -12.0102 > 1 > -0.894427 > 0 > 3 > -17.3692 > -0.923865 > -0.112119 > 0.0563838 > 2.88249 > 0 > 0 > 0 > 0 > -0.140311 > -1.31804 > -0.00862456 > > 0 > -10.8641 > 0 > 1.44734 > -3.51509 > 1.42896 > -6.78121 > -0.835698 > 13 > -1.76819 > receptor > 0.990623 > 0.57442846567145123 > 0.42173142527002794 > 0.72712550607287452 > dataset_14281034.dat > 13 > 3.3059738348239196 > 1.41722523669194 > 5.194722432955901 $$$$ N/C(=N/O)NCc1ccncn1__043z0mmw2kj6y OpenBabel03232010303D 12 12 0 0 0 0 0 0 0 0999 V2000 14.1162 4.2137 23.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8573 3.8530 23.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5158 2.5443 23.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4123 1.3812 23.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7010 0.0494 23.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4276 -0.1663 23.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8838 -1.4337 23.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5199 -2.4585 23.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7257 -2.1923 22.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3178 -0.9920 22.5452 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9271 4.8417 23.0420 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5501 4.7062 22.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M CHG 2 10 1 11 1 M END > -74.34762924,68.30935667,59.21711481 > 172.44264013,-36.86971058,-80.68793686,12.33200467,1.34223456,23.08535337 -1.53651249,-0.01756292,-3.12585561 > N/C(=N/O)NCc1ccncn1 > 1.45243e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407102/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.0004 > -17.548 > 1 > -2.96087 > 0.00515992 > 2 > -14.9068 > -1.46233 > -1.23163 > -2.51744 > 6.30153 > 0 > 0 > 0 > 0 > 0.0270942 > -0.654087 > -0.102635 > > 0 > -10.2208 > 0 > 1.33281 > -3.29747 > 1.43918 > -6.87171 > -0.851734 > 12 > -2.4167 > receptor > 0.999962 > 0.36143375421553026 > 0.11060570230015739 > 0.61226180613090309 > dataset_14281034.dat > 2 > 3.304739571347258 > 0.80527195771907134 > 5.8042071849754455 $$$$ NS(=O)(=O)c1ccc(CNO)cc1__5mk1bufbr2v0l OpenBabel03232010303D 13 13 0 0 0 0 0 0 0 0999 V2000 12.8338 -2.5876 23.0564 N 0 5 0 0 0 0 0 0 0 0 0 0 12.3987 -1.7207 21.8041 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3795 -1.6848 20.7245 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 -1.9013 21.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3739 -0.0126 22.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5590 0.7100 22.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5112 2.0346 22.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2788 2.6294 23.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2205 4.0703 23.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9981 4.9684 22.4669 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6878 6.3156 22.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0939 1.8822 23.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1411 0.5616 22.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 2 1 -1 10 1 M END > -74.88242559,170.83079437,58.84628352 > -179.34675506,79.70284924,91.13220896,168.94334663,-71.01387694,12.26008439 0.94609427,22.42736307,-1.50382168,0.02744450,0.16834938 > NS(=O)(=O)c1ccc(CNO)cc1 > 3.30177e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407616/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.4107 > -10.9721 > 1 > -1.11251 > 0 > 4 > -16.5896 > -0.844012 > 0.423878 > 0.261322 > 2.24776 > 0 > 0 > 0 > 0 > 0.293217 > -1.42764 > 0.032606 > > 0 > -10.8624 > 0 > 1.47722 > -3.51146 > 1.42697 > -6.79689 > -0.835569 > 13 > -1.64697 > receptor > 0.999938 > 0.43842242442371687 > 0.23494931842201636 > 0.64189553042541736 > dataset_14281034.dat > 13 > 3.3722921789675508 > 1.2417291153156185 > 5.5028552426194839 $$$$ Cc1ccnc(N(C)CC(C)/C(N)=N/O)c1__qyhnced53f2t3 OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 6.5172 -0.6878 23.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 0.2961 22.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1033 1.0608 21.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 1.9653 21.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2235 2.1062 21.5671 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6580 1.3991 22.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9197 1.6786 23.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8879 0.5707 23.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0470 2.7014 24.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9382 4.1633 23.7164 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7306 5.1747 24.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1614 4.5362 22.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0094 5.0234 21.6961 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3414 4.3551 23.4935 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5104 4.6752 22.8057 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 0.4664 23.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 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 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 5 1 14 1 M END > -72.18847285,70.11824656,59.10342456 > -120.18697982,-75.67388653,165.97092983,126.28343117,98.33696352,10.38699637 2.54427206,22.87390388,-2.58721571,-0.40723022,-0.38852434 > Cc1ccnc(N(C)CC(C)/C(N)=N/O)c1 > 1.39017e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407659/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.5473 > -15.2556 > 1 > -3.73283 > 0.174843 > 4 > -12.8382 > -0.953475 > -5.13596 > -0.309874 > 4.07229 > -0.48956 > 0 > 0.076333 > 0 > -3.69818 > 1.50011 > -0.320997 > > 0 > -10.1557 > 0 > 1.23025 > -3.23792 > 1.43541 > -6.93901 > -0.634734 > 16 > -1.90921 > receptor > 0.998807 > 0.33334868348579705 > 0.069136391361838037 > 0.59756097560975607 > dataset_14281034.dat > 13 > 2.5270133351535113 > 0.17500385550743042 > 4.8790228147995913 $$$$ N#Cc1ccc(NO)nc1__bmuiy38fldktv OpenBabel03232010303D 10 10 0 0 0 0 0 0 0 0999 V2000 14.0590 -2.9019 22.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8588 -1.7808 22.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6460 -0.3919 22.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6052 0.0532 23.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4274 1.4222 23.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2916 2.3173 23.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2554 3.6963 23.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3677 4.4089 23.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2875 1.8461 22.5280 N 0 3 0 0 0 0 0 0 0 0 0 0 14.4960 0.5452 22.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 9 1 M END > -74.92884437,171.26121399,58.84617816 > 166.70718065,-140.98818116,13.65791562,1.08297531,23.00948578,-1.56117457 0.59557825,0.09443353 > N#Cc1ccc(NO)nc1 > 4.39581e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407504/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.4214 > -13.2547 > 1 > -1.53738 > 0.0063589 > 1 > -14.4594 > -1.32547 > -0.303151 > -0.243835 > 1.18237 > -0.043818 > -0.183706 > 0 > 0 > -0.0322528 > -0.197331 > -0.0303151 > > 0 > -10.8636 > 0 > 1.44701 > -3.50989 > 1.42697 > -6.78828 > -1.08636 > 10 > -2.44214 > receptor > 0.996756 > 0.23935074397057454 > 0.011926771571619135 > 0.46677471636952994 > dataset_14281034.dat > 13 > 1.9669723748657888 > 0.14861987625019707 > 3.7853248734813798 $$$$ N[C@H](CO)c1ccc(S(N)(=O)=O)cc1__7pwqjhc4v2j3z OpenBabel03232010303D 14 14 0 0 0 0 0 0 0 0999 V2000 14.4237 -1.0415 22.5322 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7908 -0.7117 22.7412 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1128 -1.2705 21.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4737 -1.0720 24.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7714 1.0557 22.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5624 1.7479 22.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5634 3.1378 22.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7675 3.8630 22.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6944 5.3553 22.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0371 5.9246 22.0382 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1697 6.1450 23.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9446 5.6888 24.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9702 3.1509 22.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9775 1.7468 22.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 1 0 0 0 9 8 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 10 1 M END > -75.39620273,171.54665287,59.14131906 > 53.13530699,177.01368249,51.97319999,47.04539745,-171.72844830,-64.22534603 12.89988938,2.12547552,22.79590436,-1.58598582,0.56554518,0.07179590 > N[C@H](CO)c1ccc(S(N)(=O)=O)cc1 > 3.65772e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407611/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.2631 > -16.0467 > 1 > -1.06636 > 0 > 4 > -21.8211 > -1.14619 > -2.37756 > -5.49941 > 8.26524 > 0.106908 > -0.107914 > 0 > 0 > 0.0086548 > -1.0024 > -0.169826 > > 0 > -10.8388 > 0 > 1.48367 > -3.54304 > 1.43667 > -6.71764 > -0.774199 > 14 > -2.09022 > receptor > 0.995109 > 0.41219833559317953 > 0.19270386426369818 > 0.63169280692266083 > dataset_14281034.dat > 13 > 2.7780108804005339 > 0.65802783465656101 > 4.8979939261445073 $$$$ CC(C)(CO)c1ccc(S(N)(=O)=O)cc1__zap96u1oclyfd OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 7.3788 -4.6748 22.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4178 -3.2209 22.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4808 -2.3892 21.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -3.2037 24.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 -1.9266 24.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8797 -2.7235 22.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7592 -2.9651 23.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0707 -2.4828 23.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5291 -1.7574 22.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1758 -1.1114 22.6843 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0905 -2.5081 22.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3969 -0.3396 21.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4747 -0.6018 23.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6863 -1.4968 21.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3747 -1.9848 21.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M END > -74.81755017,171.99757400,59.11295614 > 173.85235016,-85.73873681,64.14375974,71.42603864,-154.45692182,10.32366134 -2.10899486,22.83713390,3.10940482,0.29274931,1.44358556 > CC(C)(CO)c1ccc(S(N)(=O)=O)cc1 > 3.57457e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407562/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.6629 > -6.30059 > 1 > 0 > 0 > 4 > -15.7006 > -0.420039 > -0.502215 > -1.18911 > 4.52837 > 0 > 0 > 0 > 0 > 0.0923416 > 0.533488 > -0.033481 > > 0 > -10.8601 > 0 > 1.37114 > -3.5273 > 1.43573 > -6.73147 > -0.724005 > 15 > -1.17753 > receptor > 0.993163 > 0.28122637529704148 > 0.08115423259831718 > 0.48129851799576573 > dataset_14281034.dat > 1 > 2.6825751000975449 > 0.42011539111154284 > 4.9450348090835465 $$$$ CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1__h4wqzucir5zpj OpenBabel03232010303D 18 18 0 0 0 0 0 0 0 0999 V2000 9.0248 1.1288 31.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7709 0.0194 30.7225 N 0 5 0 0 0 0 0 0 0 0 0 0 8.0705 0.3572 29.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6464 1.4700 29.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7964 -0.8589 28.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6364 -0.8207 27.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4469 -1.5893 26.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4954 -2.3491 26.2642 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5072 -1.5028 25.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2986 -0.3452 25.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2891 -0.1951 24.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5016 -1.2174 23.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7312 -1.0048 22.1926 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9678 -1.9925 22.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2828 -1.6052 20.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2508 0.3418 22.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7270 -2.3815 23.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7335 -2.5259 24.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 2 -1 M END > -75.27464460,171.94530994,59.10406303 > 0.60542597,-105.79570245,-166.11131604,-23.62762737,104.90178356,56.40742815 10.28471588,-0.82983352,25.56181334,-2.21588084,-0.56950362,-2.14242173 > CNC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1 > 3.14858e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407564/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.8119 > -8.19822 > 1 > -0.810582 > 0.0680649 > 6 > -17.1826 > -0.455456 > -2.74012 > -2.77376 > 8.22214 > 0.452161 > -0.452161 > 0 > 0 > -2.89058 > 3.14369 > -0.152229 > > 0 > -10.8736 > 0 > 1.43628 > -3.53616 > 1.43544 > -6.74595 > -0.604088 > 18 > -1.21177 > receptor > 0.992537 > 0.41000062875832016 > 0.062569961947375075 > 0.75743129556926525 > dataset_14281034.dat > 6 > 3.2997284677080323 > 0.71973474766441459 > 5.879722187751649 $$$$ CCCCC(CN)NC(=O)OCc1ccccc1__h0sku5bmdq48v OpenBabel03232010303D 18 18 0 0 0 0 0 0 0 0999 V2000 9.6887 1.2265 24.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7963 -0.0511 24.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6255 0.1936 22.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7053 -1.0367 21.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5831 -2.1895 22.4482 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0424 -1.7726 22.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6703 -1.5313 21.3922 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9586 -2.6464 23.7166 N 0 5 0 0 0 0 0 0 0 0 0 0 9.8124 -3.3095 23.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1933 -3.4624 22.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4736 -3.9082 24.7205 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 -4.7784 24.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0780 -5.3177 26.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -5.7591 26.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 -6.2657 27.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -6.3454 28.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9139 -5.9324 28.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1352 -5.4264 27.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 7 1 8 -1 M END > -73.60144975,172.20686540,59.22720071 > -176.78839975,-70.86709996,-59.38114252,-67.95757722,70.64556660,68.29002391 -6.96922334,-174.17495234,-178.21300326,155.97246722,9.75410435,-3.13931508 24.53389522,0.79226010,0.79831378,-0.15874968 > CCCCC(CN)NC(=O)OCc1ccccc1 > 3.14899e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407748/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.2269 > -5.35226 > 1 > 0 > 0 > 9 > -19.7523 > -0.297348 > -4.05224 > -7.48911 > 10.0789 > 0 > 0 > 0 > 0 > -0.307687 > 1.3388 > -0.225124 > > 0 > -10.8224 > 0 > 1.19926 > -3.51169 > 1.43952 > -6.67989 > -0.601245 > 18 > -1.12372 > receptor > 0.991844 > 0.3763202840584694 > 0.066973197720504363 > 0.68566737039643444 > dataset_14281034.dat > 1 > 3.3398357434182451 > 0.56763974935991712 > 6.112031737476574 $$$$ NC(=NCc1ccncc1)NCc1ccccc1__w0ts1wmlvhpcu OpenBabel03232010303D 18 19 0 0 0 0 0 0 0 0999 V2000 14.8905 0.3446 22.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7789 0.7184 22.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7860 -0.1568 22.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5184 -1.3547 22.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1512 -1.8918 22.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0601 -1.5871 21.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 -2.1513 21.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6290 -3.0276 22.8697 C 0 5 0 0 0 0 0 0 0 0 0 0 9.7031 -3.3432 23.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9588 -2.7800 23.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6859 2.0015 23.0693 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4945 2.6145 23.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6501 4.1023 23.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3745 4.8753 24.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5204 6.2500 24.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9139 6.8927 23.5595 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1963 6.1353 22.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0837 4.7534 22.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 8 -1 11 1 M END > -73.48207369,172.46299593,59.40321071 > -165.03536505,97.51918560,-164.27463868,-133.18088594,12.08747376,1.26909095 22.97596585,-1.91034129,0.22446733,0.19679439 > NC(=NCc1ccncc1)NCc1ccccc1 > 1.35412e+07 > /data/dnb02/galaxy_db/job_working_directory/007/407/7407374/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.8981 > -16.3436 > 1 > -0.709074 > 0.022292 > 4 > -23.4442 > -0.907977 > 1.20313 > 0.0466455 > 5.62404 > 0 > 0 > 0 > 0 > 1.1798 > -2.00609 > 0.0668403 > > 0 > -10.7576 > 0 > 1.16471 > -3.52681 > 1.43492 > -6.52343 > -0.597646 > 18 > -1.43878 > receptor > 0.991329 > 0.30473842900264086 > 0.04159561643982955 > 0.56788124156545217 > dataset_14281034.dat > 13 > 3.0919914036247738 > 0.3333139570867748 > 5.8506688501627711 $$$$ CC(NO)c1cccc(S(N)(=O)=O)c1__x9fss4airutih OpenBabel03232010303D 14 14 0 0 0 0 0 0 0 0999 V2000 12.5059 5.5166 21.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2091 4.3224 22.6204 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7305 4.7529 23.9678 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6559 5.0156 24.8939 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2801 3.1300 22.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9260 3.3086 23.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0865 2.2066 23.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5874 0.9130 23.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9267 0.7303 22.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6117 -0.9059 22.7776 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4828 -1.3010 21.1573 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0073 -0.8077 23.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6938 -1.7711 23.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7636 1.8236 22.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 M CHG 1 3 1 M END > -66.36893744,178.05319116,-178.51429090 > 68.14168099,-39.40623667,-78.33736714,96.28598160,162.06815298,12.33327414 1.67234980,22.96803155,-1.53183332,0.00306720,-3.01408305 > CC(NO)c1cccc(S(N)(=O)=O)c1 > 2.69033e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406831/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9141 > -16.3623 > 1 > -2.64708 > 0.0045077 > 4 > -16.7848 > -1.16874 > 0.347002 > -1.4323 > 4.30269 > 0 > 0 > 0 > 0 > 1.06315 > -0.832263 > 0.0247859 > > 0 > -6.89881 > 0 > 0.274213 > -1.82786 > 0.00351738 > -0.838774 > -0.492772 > 14 > -1.63672 > receptor > 0.999853 > 0.45804472373165284 > 0.3047337116579753 > 0.61135573580533031 > dataset_14281034.dat > 4 > 3.3571443978442344 > 1.0220126193822883 > 5.69227617630618 $$$$ CC(C)NC(=N)Nc1ccc(S(N)(=O)=O)cc1__doy52ep261fh5 OpenBabel03232010303D 17 17 0 0 0 0 0 0 0 0999 V2000 6.2067 -6.3899 27.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 -5.8703 28.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7714 -6.5589 29.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -6.1265 28.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2681 -5.3279 27.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3262 -5.8621 26.5726 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9680 -4.0190 27.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1843 -3.2748 25.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4489 -3.9174 24.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 -3.1784 23.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3851 -1.7927 23.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5073 -0.8618 22.0222 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9851 -1.3873 21.4283 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4996 -1.3373 21.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6711 0.5305 22.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 -1.1381 24.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0238 -1.8875 25.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 6 1 M END > -67.93874697,177.75435373,59.51292062 > 82.67793386,14.58538576,-52.48466122,153.38224923,8.96730106,-3.25243386 24.98282514,1.81920175,-0.39879697,2.37418478 > CC(C)NC(=N)Nc1ccc(S(N)(=O)=O)cc1 > 2.46341e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406777/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.7356 > -15.1612 > 1 > -1.95591 > 0.0185241 > 4 > -18.0037 > -0.891836 > -1.56856 > -3.78828 > 9.15434 > 0 > 0 > 0 > 0 > 0.325582 > -0.993197 > -0.0922681 > > 0 > -7.00583 > 0 > 0.37882 > -1.82612 > 0.00351738 > -1.00402 > -0.412107 > 17 > -1.39621 > receptor > 0.995010 > 0.3530037816519313 > 0.12747780834470265 > 0.57852975495915993 > dataset_14281034.dat > 1 > 2.3218005002451432 > 0.38679611111332535 > 4.2568048893769603 $$$$ CC(C)(F)CCNC(=N)NCc1ccccc1__bi34qwy99l438 OpenBabel03232010303D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.1120 5.4464 17.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3874 5.5641 17.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 5.2497 16.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 6.8548 17.9802 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2191 4.6797 18.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.1930 18.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 2.4040 19.3892 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 1.9210 19.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6477 2.3665 17.9567 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5423 0.9826 19.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.5528 19.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -0.9271 20.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 -1.8209 19.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -3.1825 19.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -3.6588 20.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -2.7759 21.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0171 -1.4146 21.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 9 1 M END > -66.22155961,178.21311850,-178.35524903 > 61.06991619,177.24682309,-89.61098183,-143.45599946,78.80744417,3.73324498 1.71717048,19.08773559,2.17854384,0.60750863,-0.71114356 > CC(C)(F)CCNC(=N)NCc1ccccc1 > 4.49462e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406984/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.0721 > -9.57242 > 1 > -1.21279 > 0 > 5 > -15.8489 > -0.563084 > 1.40025 > 1.02163 > 5.24402 > 0 > 0 > 0 > 0 > 0.889436 > -0.32485 > 0.0823678 > > 0 > -6.89995 > 0 > 0.264771 > -1.82877 > 0.00351738 > -0.832103 > -0.405879 > 17 > -0.886595 > receptor > 0.994174 > 0.42289149617647581 > 0.13097991403697168 > 0.71480307831598 > dataset_14281034.dat > 14 > 1.1938339435120628 > 0.25169145236863005 > 2.1359764346554955 $$$$ CC(C[S+](C)[O-])N=C(N)NCc1ccccc1__1yzwolorxafz2 OpenBabel03232010303D 17 17 0 0 0 0 0 0 0 0999 V2000 8.0235 6.2439 21.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4339 5.4443 23.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2454 5.0064 24.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7970 4.2342 25.6753 S 0 3 1 0 0 0 0 0 0 0 0 0 6.1697 3.5537 26.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 2.8731 24.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2622 4.2811 22.8020 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5550 4.0609 23.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2504 4.9552 23.8366 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1295 2.9156 22.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3495 2.3343 23.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4846 0.8965 22.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3486 0.1205 22.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4797 -1.2228 22.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7407 -1.7928 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8807 -1.0281 22.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7527 0.3090 22.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 4 1 7 1 M END > -66.03312076,178.99769060,-66.16511390 > -172.96341071,116.27031282,-167.19489145,-169.90996139,162.62678603,-27.65958059 10.08041136,2.75854205,23.54954234,-2.54110074,-0.59968736,2.83377080 > CC(C[S+](C)[O-])N=C(N)NCc1ccccc1 > 1.29482e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406951/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.5491 > -10.7989 > 1 > -0.790481 > 0.00929032 > 5 > -18.5577 > -0.635231 > -2.05827 > -1.09298 > 7.00007 > -0.526285 > 0 > 0 > 0 > 0.277586 > -2.01431 > -0.121075 > > 0 > -6.69189 > 0 > 0.415522 > -1.83297 > 0.00351738 > -0.685153 > -0.39364 > 17 > -1.14995 > receptor > 0.991061 > 0.46038151194118238 > 0.20942842208839901 > 0.71133460179396568 > dataset_14281034.dat > 13 > 3.628580368811547 > 1.5153713201945813 > 5.7417894174285138 $$$$ N=C(NO)Nc1cccc(S(N)(=O)=O)c1__md62bm18chhyh OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 13.9182 5.9281 22.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3085 4.9970 22.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7721 4.5262 23.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8287 4.5713 24.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1483 4.5034 22.1676 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4075 3.3450 22.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0398 3.4884 22.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2461 2.3953 23.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8076 1.1265 23.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1557 0.9682 22.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8682 -0.6472 22.8569 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7783 -1.4535 21.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -0.6110 22.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7402 -1.2382 24.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9562 2.0642 22.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M END > -67.10342578,178.78686818,63.57130766 > 126.17719346,-75.21548664,127.64544653,51.61529136,-47.11755990,11.86929356 1.99727033,22.91910080,-1.30641190,0.04040055,-3.10891020 > N=C(NO)Nc1cccc(S(N)(=O)=O)c1 > 2.99507e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406800/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.3839 > -17.3307 > 1 > -3.1766 > 0.322069 > 4 > -17.5407 > -1.15538 > 1.9805 > 5.31843 > 6.15936 > 0.0308748 > -0.0308748 > 0 > 0 > -0.783689 > -1.36389 > 0.132033 > > 0 > -7.03363 > 0 > 0.362625 > -1.83188 > 0.00351738 > -1.00414 > -0.468909 > 15 > -1.49226 > receptor > 0.999941 > 0.31440212478422569 > 0.060452965392809352 > 0.56835128417564207 > dataset_14281034.dat > 2 > 2.909879129018015 > 0.28915483624212718 > 5.530603421793904 $$$$ O=C(NO)c1ccncn1__b7kc8kx1ga0zb OpenBabel03232010303D 10 10 0 0 0 0 0 0 0 0999 V2000 11.0907 3.6993 23.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 3.1801 23.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3519 3.8656 23.6386 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2320 5.2387 23.9278 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3687 1.7276 23.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2476 0.9614 22.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4463 -0.3868 22.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6864 -0.8966 22.5860 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7252 -0.0995 22.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6269 1.2207 23.1026 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 8 1 M END > -65.85937846,177.94630812,-179.91724509 > -0.60641287,-176.77756307,12.52909461,1.95530037,23.14473124,1.51736662,-0.11437821 0.20490520 > O=C(NO)c1ccncn1 > 3.57588e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406258/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.5429 > -12.9653 > 1 > -1.94824 > 0.000553431 > 1 > -12.7441 > -1.29653 > -0.67162 > -0.0624715 > 0.0722958 > 0 > 0 > 0 > 0 > -0.640384 > 0.468391 > -0.067162 > > 0 > -6.90601 > 0 > 0.235213 > -1.8258 > 0.00351738 > -0.833483 > -0.690601 > 10 > -2.05429 > receptor > 0.999666 > 0.29579648036765344 > 0.0096168478145685181 > 0.58197611292073836 > dataset_14281034.dat > 13 > 2.4740299687574883 > 0.38328928424280317 > 4.5647706532721735 $$$$ NC(=NCc1ccccc1)NCCc1ccncc1__otx5hju3vpsju OpenBabel03232010303D 19 20 0 0 0 0 0 0 0 0999 V2000 14.0812 4.9809 22.2356 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1539 5.1313 23.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3582 4.1154 23.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6144 2.6471 23.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6527 1.8191 22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0117 0.3668 22.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3322 -0.0095 22.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6519 -1.3565 22.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7535 -2.3327 22.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4818 -1.9523 22.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0636 -0.6314 22.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0531 6.3504 23.7523 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0828 6.7519 24.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8225 7.5102 25.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1409 6.9120 27.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8127 7.6416 28.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1754 8.9660 27.8104 C 0 5 0 0 0 0 0 0 0 0 0 0 13.8726 9.5683 26.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2010 8.8460 25.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 2 12 1 17 -1 M END > -66.19439137,178.17307758,-179.63726349 > -120.14856243,174.39147303,-45.61385594,134.10274153,-103.11519716,12.86025131 3.94870662,24.16336266,-0.67737411,-1.42563549,-1.85244547 > NC(=NCc1ccccc1)NCCc1ccncc1 > 1.65281e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406537/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.6763 > -16.0408 > 1 > -0.439957 > 0.0249114 > 5 > -25.0695 > -0.844255 > 0.271242 > 0.23676 > 5.91125 > 0 > 0 > 0 > 0 > 0.152862 > -1.06548 > 0.0142759 > > 0 > -6.90666 > 0 > 0.251147 > -1.82854 > 0.00351738 > -0.832766 > -0.363508 > 19 > -1.19349 > receptor > 0.999450 > 0.40961367582246128 > 0.20703324131725762 > 0.61219411032766491 > dataset_14281034.dat > 2 > 3.1934775962299251 > 0.92330470465944792 > 5.4636504878004022 $$$$ CC(Sc1ccccc1Br)/C(N)=N/O__vxydhl2ykhp73 OpenBabel03232010303D 14 14 0 0 0 0 0 0 0 0999 V2000 5.5731 2.2878 20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 1.2851 20.6006 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8378 0.1068 22.0198 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -0.2039 22.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 -1.4565 21.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3878 -1.7896 21.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3383 -0.8743 22.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9330 0.3775 22.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5745 0.7223 22.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1618 2.4983 23.0798 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4781 0.5043 19.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 0.5686 18.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3593 -0.2109 19.2470 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0430 -0.9690 18.1226 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -65.85311450,-179.40460408,-179.49670320 > -146.62769070,120.54064980,-105.53209205,-88.11353702,8.13235569,0.75245885 21.48764427,2.54223298,0.53993231,-2.57480489 > CC(Sc1ccccc1Br)/C(N)=N/O > 2.24386e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406354/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.3195 > -11.2936 > 1 > -1.90403 > 0 > 3 > -13.2199 > -0.806683 > -2.14222 > -2.03871 > 6.51501 > 0 > 0 > 0 > 0 > -1.12286 > -0.819522 > -0.153016 > > 0 > -6.88376 > 0 > 0.217275 > -1.83853 > 0.00351738 > -0.758964 > -0.491697 > 14 > -1.4514 > receptor > 0.997212 > 0.38702692400889932 > 0.055339726318602324 > 0.71871412169919635 > dataset_14281034.dat > 3 > 2.9926001474506738 > 0.30947142260594801 > 5.6757288722953989 $$$$ CCNC(N)=NCC(O)c1ccccc1__exsap5tdmsvdf OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 12.8187 6.9919 26.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7649 7.3118 24.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0167 6.2763 24.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4808 5.0324 23.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7963 4.7717 23.8816 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6118 4.0500 23.5124 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9997 2.6261 23.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8413 1.7557 22.9046 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5960 2.1488 21.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1577 0.2819 23.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3162 -0.2419 22.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5845 -1.6081 22.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6923 -2.4720 23.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5378 -1.9602 23.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2752 -0.5934 23.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 6 1 M END > -66.26392978,177.41517546,62.25543655 > -71.97177888,-172.52771558,66.04033113,-60.10162616,-55.39869440,11.84652357 2.45316992,23.51259104,-1.33819385,0.73859955,-3.07782748 > CCNC(N)=NCC(O)c1ccccc1 > 1.4132e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406977/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.1722 > -17.6605 > 1 > -2.72234 > 0 > 4 > -17.8045 > -1.17736 > -3.45929 > -6.70595 > 12.6356 > 0 > 0 > 0 > 0 > -0.106313 > -0.332063 > -0.230619 > > 0 > -7.05246 > 0 > 0.296022 > -1.82407 > 0.00351738 > -1.01623 > -0.470164 > 15 > -1.87815 > receptor > 0.996135 > 0.37381723130598304 > 0.15747052818573656 > 0.5901639344262295 > dataset_14281034.dat > 2 > 3.6500850092600561 > 1.374963183029875 > 5.9252068354902363 $$$$ CN(O)S(=O)(=O)c1ccccc1Br__mkjig8j72b788 OpenBabel03232010303D 13 13 0 0 0 0 0 0 0 0999 V2000 4.6496 0.5990 18.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4823 0.0098 17.4652 N 0 3 1 0 0 0 0 0 0 0 0 0 6.1510 1.0795 16.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6120 -1.1002 18.0981 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -2.2484 17.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 -0.3125 18.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 -1.4773 19.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 -2.7011 20.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -3.1042 21.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -2.2734 22.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1969 -1.0442 22.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 -0.6428 20.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 0.9944 20.7180 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M END > -65.88926008,178.30865877,-179.86766985 > 167.23868837,131.37407488,101.40997641,6.51986052,-0.42869172,19.58158806 -1.71364839,1.12404191,1.81055944 > CN(O)S(=O)(=O)c1ccccc1Br > 3.20765e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406356/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.1419 > -17.5285 > 1 > -2.72674 > 0 > 2 > -15.6576 > -1.34835 > 2.29566 > 2.74291 > 1.76996 > 0.0177831 > -0.0177831 > 0 > 0 > 0.863745 > -1.02369 > 0.17659 > > 0 > -6.90905 > 0 > 0.230371 > -1.82872 > 0.00351738 > -0.824176 > -0.531466 > 13 > -1.70322 > receptor > 0.995005 > 0.41375463439183374 > 0.11250469421825117 > 0.71500457456541633 > dataset_14281034.dat > 14 > 1.6844789208603619 > 0.4793686563657556 > 2.8895891853549678 $$$$ CC(O)(C=Cc1ccccc1)CN__9zm667k9h0vec OpenBabel03232010303D 13 13 0 0 0 0 0 0 0 0999 V2000 11.2260 5.4448 23.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2926 4.4037 23.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3115 4.4224 24.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6973 3.0139 23.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 2.5049 22.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4294 1.1682 22.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5611 0.7625 21.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9914 -0.5105 21.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 -1.3848 22.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1579 -0.9868 23.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7244 0.2893 23.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0144 4.7728 21.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4916 4.7547 22.2378 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -66.78201336,176.82448234,64.62636145 > -59.94017275,79.49046816,128.42364828,169.99319487,48.91252646,11.38276390 2.36031114,22.69641502,-0.30300315,0.96176721,2.10600184 > CC(O)(C=Cc1ccccc1)CN > 2.84884e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406968/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9694 > -15.7207 > 1 > -2.57335 > 0 > 3 > -15.3713 > -1.20928 > -0.22984 > -6.5045 > 13.8211 > 0.12877 > -0.12877 > 0 > 0 > 2.58459 > -0.352974 > -0.01768 > > 0 > -7.01892 > 0 > 0.425272 > -1.82031 > 0.00351738 > -1.06009 > -0.539917 > 13 > -1.76688 > receptor > 0.993720 > 0.27778702989527143 > 0.095933405459623061 > 0.45964065433091983 > dataset_14281034.dat > 13 > 2.539856152274274 > 0.39979722134770213 > 4.6799150832008456 $$$$ CC(Cc1ccccn1)NC(N)=NCc1ccccc1__ic7ki8rwpht4p OpenBabel03232010303D 20 21 0 0 0 0 0 0 0 0999 V2000 7.1333 -0.6443 19.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 -1.5984 19.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2431 -2.3102 19.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8113 -3.5445 20.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3447 -3.4842 21.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8353 -4.6495 22.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 -5.8416 21.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2323 -5.8183 20.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 -4.6981 19.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.8474 17.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 0.4682 17.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 1.3059 17.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 0.9283 18.7553 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9799 2.3190 18.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 2.4251 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7544 1.9273 19.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 2.0462 21.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 2.6608 22.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 3.1480 22.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 3.0284 21.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 13 1 M END > -66.24746109,178.10749423,-179.48583011 > -85.61705149,-25.73650361,93.92188939,113.11475802,-172.88514501,-75.14393769 4.78518775,-0.64310011,20.07630516,-0.77241324,0.84925136,-0.70497160 > CC(Cc1ccccn1)NC(N)=NCc1ccccc1 > 3.91053e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406501/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.5974 > -20.1072 > 1 > -2.29842 > 0.0121578 > 6 > -23.7534 > -1.00536 > 3.41537 > 2.17928 > 6.22029 > 0.273997 > -0.273997 > 0 > 0 > 1.39414 > -2.62807 > 0.170768 > > 0 > -6.90549 > 0 > 0.25619 > -1.82817 > 0.00351738 > -0.835383 > -0.345274 > 20 > -1.17987 > receptor > 0.991860 > 0.43412960138910972 > 0.0258405129019025 > 0.84241868987631696 > dataset_14281034.dat > 14 > 1.3873113382384386 > 0.10114536138291233 > 2.6734773150939644 $$$$ N/C(CCCCNc1ccc(Br)cc1)=N/O__ujxkxsr5mds6x OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 10.9716 -5.2469 25.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7273 -5.2336 25.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 -4.0876 25.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4963 -2.7359 25.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5157 -1.5614 25.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 -0.2292 25.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2212 0.1132 24.6360 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7266 0.1048 23.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8855 -1.0048 22.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3810 -0.9790 21.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 0.1425 20.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0042 0.1655 18.8966 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.5063 1.2403 21.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0226 1.2236 22.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2879 -6.1986 26.3691 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9987 -6.2517 26.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 7 1 15 1 M END > -66.03368178,178.25741375,62.46065401 > -55.98434329,-168.36708096,-178.38652977,69.23093719,53.29652424,-96.49377552 -83.81214504,8.95442259,-1.53687443,22.77990972,1.06386610,1.30757827,2.73602726 > N/C(CCCCNc1ccc(Br)cc1)=N/O > 2.28237e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406339/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.3695 > -11.6591 > 1 > -1.7983 > 0 > 6 > -16.9448 > -0.728693 > -2.65207 > -3.05561 > 5.9995 > 0 > 0 > 0 > 0 > -1.12426 > 0.143112 > -0.165754 > > 0 > -7.05833 > 0 > 0.269339 > -1.82902 > 0.00351738 > -0.991928 > -0.441146 > 16 > -1.33559 > receptor > 0.999438 > 0.31283557582314336 > 0.021901654245940028 > 0.60376949740034669 > dataset_14281034.dat > 15 > 2.73141303741874 > 0.17640323175452738 > 5.286422843082951 $$$$ C#CC(CC)NC(=N)NCc1ccccc1__lgo0f217lfkcb OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 5.8247 2.6467 21.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 2.3402 20.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 1.9827 19.5110 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7462 3.0114 19.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 2.9119 20.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 1.9855 18.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 1.3808 17.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 1.8307 16.7379 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1534 0.3646 18.5527 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5704 0.0028 18.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -0.4435 19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1825 -1.3734 20.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 -1.8530 21.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7400 -1.4104 22.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5525 -0.4999 21.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1834 -0.0236 20.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 8 1 M END > -66.68070129,178.24925595,-178.83018651 > 146.77399768,-68.98619786,48.01608851,142.63948046,47.04870247,6.16220676 0.84908609,19.89058673,2.73871084,0.55918140,-1.39469879 > C#CC(CC)NC(=N)NCc1ccccc1 > 1.31161e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406980/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1335 > -17.0243 > 1 > -2.95043 > 0 > 5 > -17.3929 > -1.06402 > -0.212963 > 0.298365 > 4.48824 > 0 > 0 > 0 > 0 > -0.362145 > -1.06805 > -0.0133102 > > 0 > -6.8962 > 0 > 0.286239 > -1.82897 > 0.00351738 > -0.838395 > -0.431012 > 16 > -1.50834 > receptor > 0.996096 > 0.40451185564501563 > 0.020853147328545731 > 0.78817056396148555 > dataset_14281034.dat > 14 > 2.2874778996804102 > 0.24630473335526609 > 4.3286510660055537 $$$$ CC(C)(CSCc1ccccc1)C(=N)N__2lqgaocpoukib OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 6.0016 1.3099 20.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 0.7520 18.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7033 0.6356 18.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 -0.6468 18.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -1.7623 20.2112 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 -3.3854 19.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 -4.4172 20.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -4.2257 21.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -5.1430 22.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 -6.2592 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 -6.4609 21.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4261 -5.5457 20.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5926 1.6938 17.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 2.4206 18.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1906 1.7974 16.7018 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 1 15 1 M END > -65.71981317,176.27436332,-179.56903352 > -50.97081710,-33.65695123,-163.31205300,-171.57915034,55.18520543,5.88125449 -1.78663622,19.91345820,1.57709746,1.03752716,-0.48039633 > CC(C)(CSCc1ccccc1)C(=N)N > 1.8101e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406945/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.3218 > -18.2842 > 1 > -2.87856 > 0 > 5 > -18.8972 > -1.21895 > -1.16002 > 0.599142 > 2.07037 > 0 > 0 > 0 > 0 > -1.45959 > 4.83396 > -0.0773348 > > 0 > -6.87752 > 0 > 0.275115 > -1.81112 > 0.00350554 > -0.874803 > -0.458501 > 15 > -1.75479 > receptor > 0.995706 > 0.37344249161010423 > 0.015453823799918612 > 0.7314311594202898 > dataset_14281034.dat > 14 > 1.3342663778450443 > 0.12701693436600692 > 2.5415158213240816 $$$$ N[C@@H](CCO)c1ccc(S(N)(=O)=O)cc1__a8m1yeeu3kilg OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 10.8400 -2.0850 23.2054 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1738 -1.2101 21.8100 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3722 -1.7678 21.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9241 -1.1235 21.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5658 0.3864 22.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6260 0.5256 23.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9362 1.7898 23.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1922 2.9214 23.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5789 4.2876 24.0139 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9564 4.6280 23.5434 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6455 5.4290 23.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8016 6.6710 24.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1301 7.1470 24.3344 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1204 2.7568 22.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8135 1.4959 22.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 10 1 M END > -67.06740712,179.50674922,-179.37081525 > 177.18325686,59.37545629,62.03386860,58.73613351,162.11356220,61.42264179 68.50308229,11.87764541,1.87481386,22.90857473,-1.78337529,-0.35823392,0.21064819 > N[C@@H](CCO)c1ccc(S(N)(=O)=O)cc1 > 1.21986e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406790/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7413 > -16.964 > 1 > -2.2842 > 0 > 5 > -19.5977 > -1.13093 > -1.89147 > -2.72458 > 6.22467 > -0.430728 > 0 > 0 > 0 > 0.935295 > -1.78106 > -0.126098 > > 0 > -6.88583 > 0 > 0.293379 > -1.83546 > 0.00351738 > -0.809562 > -0.459056 > 15 > -1.71609 > receptor > 0.993694 > 0.42683928071166405 > 0.25590259180032837 > 0.59777596962299973 > dataset_14281034.dat > 13 > 3.4117410664868482 > 1.0775756648400641 > 5.7459064681336329 $$$$ N=C(NO)c1cncnc1__69jq4tvzytu82 OpenBabel03232010303D 10 10 0 0 0 0 0 0 0 0999 V2000 11.0535 3.7928 23.3802 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2445 3.2088 23.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3700 3.8704 23.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3285 5.1845 24.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3247 1.7660 22.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2005 1.0399 22.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2132 -0.2806 22.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4002 -0.9082 22.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5328 -0.2842 22.7687 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5182 1.0330 23.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 2 1 1 9 1 M END > -66.00966911,178.37595852,61.89035165 > 5.08213592,-175.38969386,12.45044165,1.95236966,23.09979089,1.48102950,-0.15265017 0.23808463 > N=C(NO)c1cncnc1 > 2.69197e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406229/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.3995 > -14.5304 > 1 > -2.36278 > 0 > 1 > -12.897 > -1.45304 > -2.80982 > -6.29082 > 6.47066 > 0 > 0 > 0 > 0 > 0.335593 > -0.342166 > -0.280982 > > 0 > -7.05931 > 0 > 0.253776 > -1.82968 > 0.00351738 > -0.982889 > -0.705931 > 10 > -2.43995 > receptor > 0.999869 > 0.33299298318407888 > 0.081661642043833402 > 0.58432432432432435 > dataset_14281034.dat > 13 > 2.6378494701596553 > 0.6731094131151486 > 4.6025895272041621 $$$$ CC(Cc1ccccn1)N=C(N)NCc1ccccc1__y6gw7d3avrx6b OpenBabel03232010303D 20 21 0 0 0 0 0 0 0 0999 V2000 13.5414 0.9167 23.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4814 1.9972 22.8977 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1251 1.5965 23.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7323 0.1626 23.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4961 -0.3307 21.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1939 -1.6764 21.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 -2.5196 22.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3293 -1.9930 24.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6260 -0.6905 24.3325 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9737 3.2812 23.4801 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3357 4.4849 23.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1925 4.6448 22.7751 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 5.5036 24.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1180 6.7041 24.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8346 7.4186 25.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1446 6.7511 26.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8012 7.4201 27.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1788 8.7499 27.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9070 9.4137 26.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2370 8.7519 25.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 9 1 10 1 M END > -66.29290444,179.45924039,62.26067020 > -43.06384547,177.66669864,-62.74738347,162.39045055,-57.00693813,12.11529969 3.50476723,24.31427796,2.84070714,1.28094160,2.24552915 > CC(Cc1ccccn1)N=C(N)NCc1ccccc1 > 3.66518e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406531/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.0667 > -17.3292 > 1 > -1.65395 > 0 > 5 > -22.1058 > -0.86646 > 2.31221 > 0.983112 > 5.91934 > 0 > 0 > 0 > 0 > 1.82066 > -1.88989 > 0.115611 > > 0 > -7.0497 > 0 > 0.266831 > -1.83523 > 0.00351738 > -0.960922 > -0.352485 > 20 > -1.10333 > receptor > 0.994899 > 0.33951692437070874 > 0.089862532353734051 > 0.58917131638768339 > dataset_14281034.dat > 2 > 3.1915221488477523 > 0.34336095221130797 > 6.0396833454841961 $$$$ CC(OCCCc1ccccc1)/C(N)=N/O__rje0l5mm6tggm OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 5.7973 -2.3012 20.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2306 -0.8448 20.6252 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5666 -0.6409 21.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9099 0.7463 21.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4220 0.8954 21.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9372 0.0716 22.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4198 -0.1809 22.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9146 -1.2894 21.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2887 -1.5246 21.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1801 -0.6566 22.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6987 0.4486 23.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3252 0.6857 23.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2332 -0.4528 19.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4112 -0.5086 18.5477 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 -0.0784 18.6148 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9572 0.2788 17.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -65.75438155,81.28017256,-63.55924606 > -168.02837934,-97.42952993,-162.97009360,-56.31583736,161.53123966,-87.52206369 75.08913751,9.02310845,-0.33694436,20.89285449,2.68086133,-0.06152705,-1.48826126 > CC(OCCCc1ccccc1)/C(N)=N/O > 3.18512e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406930/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.3436 > -16.3462 > 1 > -2.34983 > 0 > 6 > -19.7568 > -1.02164 > -1.54839 > -0.629222 > 6.11243 > 0.201315 > -0.243648 > 0 > 0 > -1.91825 > 1.08458 > -0.0967746 > > 0 > -3.44909 > 0 > 2.2579 > -1.13534 > 0.101422 > -1.22498 > -0.215568 > 16 > -1.33398 > receptor > 0.999647 > 0.44540289507572195 > 0.22454097198789155 > 0.66626481816355232 > dataset_14281034.dat > 11 > 4.1801396281208687 > 1.2110203962023793 > 7.1492588600393594 $$$$ CCC(Nc1cccc(Br)c1)/C(N)=N/O__33h7ymi2v1m0v OpenBabel03232010303D 15 15 0 0 0 0 0 0 0 0999 V2000 10.1765 2.0171 21.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3912 2.9102 22.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9434 2.8831 23.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9450 1.7388 23.5781 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4653 0.3890 23.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0554 -0.3838 22.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 -1.6797 21.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5996 -2.2385 22.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0572 -1.4888 23.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7670 -2.2697 24.9609 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.4764 -0.1769 24.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4861 4.2794 23.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8054 4.4412 23.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5873 5.2454 24.0150 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9612 6.5614 24.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 4 1 14 1 M END > -66.29962827,178.44056741,-63.96132805 > 87.27101670,-56.62897011,-108.62772728,120.77840308,-86.96947692,11.39160078 0.71801607,23.74113432,-1.17973045,-0.75887944,-2.97017229 > CCC(Nc1cccc(Br)c1)/C(N)=N/O > 2.22011e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406304/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.7616 > -18.9295 > 1 > -2.29845 > 0 > 4 > -20.5148 > -1.26197 > -2.15314 > -2.44502 > 6.686 > 0 > 0 > 0 > 0 > -0.930634 > -0.962599 > -0.143543 > > 0 > -6.67895 > 0 > 0.329625 > -1.83003 > 0.00351738 > -0.63925 > -0.445264 > 15 > -1.85078 > receptor > 0.999861 > 0.45763997210260021 > 0.39292417497443122 > 0.52235576923076921 > dataset_14281034.dat > 8 > 4.4545516839580861 > 2.0086274241234299 > 6.9004759437927445 $$$$ NC(=NCCCc1ccccn1)NCc1ccccc1__mlq05b4of2oh2 OpenBabel03232010303D 20 21 0 0 0 0 0 0 0 0999 V2000 13.7569 4.3267 23.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5035 3.9441 23.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2197 2.6770 23.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0780 1.5218 23.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2604 0.2734 23.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4594 0.0663 24.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7074 -1.1016 24.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7339 -2.0615 23.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5022 -1.8529 22.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2626 -0.6901 22.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5272 4.8709 23.6138 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0990 4.6017 23.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3597 5.8504 22.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8710 5.5736 22.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1593 6.7792 22.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 7.8593 23.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 8.9495 22.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8426 8.9354 21.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 7.8280 20.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8355 6.7534 20.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 11 1 M END > -66.28675321,-179.83541011,60.52742050 > 151.70162331,-72.07719895,-153.39445987,-178.91401746,-176.53149857,-75.21695866 9.97773903,3.78733656,22.94701350,-0.97304518,-0.27668490,-0.04521055 > NC(=NCCCc1ccccn1)NCc1ccccc1 > 3.70245e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406503/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.7283 > -20.1569 > 1 > -2.1287 > 0 > 6 > -24.3193 > -1.00785 > 0.463982 > 0.272264 > 5.80431 > 0 > 0 > 0 > 0 > 0.32785 > -1.61429 > 0.0231991 > > 0 > -7.03537 > 0 > 0.241346 > -1.8384 > 0.00351738 > -0.923065 > -0.351768 > 20 > -1.33642 > receptor > 0.997808 > 0.42418431534983159 > 0.18612796679924831 > 0.66224066390041492 > dataset_14281034.dat > 2 > 3.8036553402512348 > 1.4351505084139484 > 6.1721601720885202 $$$$ CC(C)C(C)(CO)N=C(N)NCc1ccccc1__i0wflg246igq7 OpenBabel03232010303D 18 18 0 0 0 0 0 0 0 0999 V2000 6.7728 -1.1153 22.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7693 -1.3517 20.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -2.3469 20.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 -0.0187 19.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8832 0.9150 20.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7382 -0.3940 18.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4035 -0.6369 17.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 0.6982 20.1068 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7235 1.6059 19.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2053 2.1077 18.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 2.0371 19.8165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 2.6062 18.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 2.5803 19.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 1.4872 20.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 1.5520 20.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 2.7006 20.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9973 3.7905 19.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 3.7320 19.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -65.80405269,179.40473251,64.78777572 > 56.93834371,87.03549653,-157.33079014,-175.62215436,159.88275608,-43.29583414 3.79633218,1.04403486,19.74806782,0.32568532,-0.31844267,2.40869424 > CC(C)C(C)(CO)N=C(N)NCc1ccccc1 > 4.48028e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406985/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7594 > -13.239 > 1 > -1.76716 > 0 > 5 > -17.6307 > -0.735502 > -0.496286 > -2.18907 > 9.10314 > -0.250746 > -0.145653 > 0 > 0 > 1.45079 > 1.19259 > -0.0275715 > > 0 > -7.02411 > 0 > 0.325774 > -1.83193 > 0.00351738 > -0.976037 > -0.390229 > 18 > -1.1533 > receptor > 0.996003 > 0.57233871973593353 > 0.2642376776761729 > 0.88043976179569405 > dataset_14281034.dat > 14 > 1.8145293374285367 > 0.38556756928594688 > 3.2434911055711266 $$$$ CCN(O)S(=O)(=O)c1ccc(Br)cc1__leer2hvabwjlv OpenBabel03232010303D 14 14 0 0 0 0 0 0 0 0999 V2000 5.7455 -1.7393 20.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 -0.5857 19.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 -0.8419 18.5271 N 0 3 1 0 0 0 0 0 0 0 0 0 5.6872 -0.4062 17.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -0.0595 18.6206 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7462 -0.9224 17.8174 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 1.2905 18.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5178 -0.0768 20.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 1.1033 21.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9588 1.0894 22.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4497 -0.0952 22.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0669 -0.1127 24.6918 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.4748 -1.2711 22.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9942 -1.2701 20.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -66.42960202,179.36910334,-65.57875830 > 140.56554174,168.85757146,151.19974750,-106.19131301,8.39994121,-0.23675721 21.16707872,2.10520466,-0.47508045,-1.34697796 > CCN(O)S(=O)(=O)c1ccc(Br)cc1 > 2.25369e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406305/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.2152 > -12.3333 > 1 > -1.71704 > 0 > 3 > -14.8954 > -0.88095 > 1.80199 > 3.42839 > 1.76498 > 0.0186628 > -0.0186628 > 0 > 0 > 0.0243434 > -0.906257 > 0.128714 > > 0 > -6.68392 > 0 > 0.403074 > -1.8348 > 0.00351738 > -0.664725 > -0.477423 > 14 > -1.22966 > receptor > 0.994598 > 0.37131654313839629 > 0.063171613919301858 > 0.67946147235749077 > dataset_14281034.dat > 3 > 2.8427781980885016 > 0.63600454401619855 > 5.0495518521608052 $$$$ CC(C)C(N=C(N)NCc1ccccc1)C(N)=O__wmbgbxg101gb8 OpenBabel03232010303D 18 18 0 0 0 0 0 0 0 0999 V2000 7.5596 5.5584 24.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3277 4.9273 23.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 5.8188 22.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 3.5195 23.2778 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3674 3.5251 23.6790 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3477 3.0175 22.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1063 2.4973 21.7006 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6075 3.0875 23.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6919 2.2124 22.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3414 0.7557 23.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2101 0.2815 23.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8962 -1.0804 23.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6950 -1.9831 23.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8088 -1.5250 22.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1261 -0.1659 22.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3912 2.4670 24.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 1.2771 24.1801 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3153 2.6870 24.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 2 5 1 17 -1 M END > -66.58448287,179.47663095,-179.35869047 > -53.68998464,-125.01154307,-179.09258247,-52.39132696,-12.88929970,-171.16219732 9.85062120,2.13154555,23.32622231,-2.40529025,-0.36706971,2.94408618 > CC(C)C(N=C(N)NCc1ccccc1)C(N)=O > 1.70893e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406946/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.4044 > -8.26501 > 1 > -1.11944 > 0 > 6 > -15.8589 > -0.459167 > -4.24492 > -3.64954 > 9.81637 > -0.647325 > 0 > 0 > 0 > -0.219246 > -1.49293 > -0.235829 > > 0 > -6.89449 > 0 > 0.261759 > -1.83531 > 0.00351738 > -0.802888 > -0.383027 > 18 > -1.07802 > receptor > 0.994285 > 0.47424513377384553 > 0.28666256645297428 > 0.66182770109471678 > dataset_14281034.dat > 12 > 4.3180888051941952 > 2.1299733102287361 > 6.5062043001596521 $$$$ N/C(=N/O)c1ccc(S(N)(=O)=O)cc1__9moohm1cb03au OpenBabel03232010303D 14 14 0 0 0 0 0 0 0 0999 V2000 12.1470 -2.0096 21.9143 N 0 5 0 0 0 0 0 0 0 0 0 0 10.7969 -1.2242 22.1550 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9751 -1.0199 20.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0670 -1.6249 23.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3069 0.4658 22.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5769 0.6693 23.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9876 1.9634 23.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 3.0566 23.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5339 4.4364 23.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8087 4.6342 23.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7124 5.4820 23.5728 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3823 5.4135 23.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8412 2.8166 22.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4418 1.5285 22.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 1 -1 11 1 M END > -65.86130152,178.61059142,-64.90499411 > -167.51640349,-24.71805538,9.10877937,-84.58548117,11.45914945,1.50655403 22.77727985,-1.77754972,-0.29885011,0.15045937 > N/C(=N/O)c1ccc(S(N)(=O)=O)cc1 > 2.01817e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406781/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.1935 > -19.9678 > 1 > -3.17224 > 0 > 3 > -17.5822 > -1.42627 > -3.537 > -7.88317 > 9.88787 > 0 > 0 > 0 > 0 > 0.40459 > -0.502265 > -0.252643 > > 0 > -6.68875 > 0 > 0.342238 > -1.82956 > 0.00351738 > -0.656957 > -0.477768 > 14 > -2.15668 > receptor > 0.999956 > 0.47807731251967167 > 0.39085413661292584 > 0.56530048842641745 > dataset_14281034.dat > 5 > 3.6469508074001582 > 1.4007739026982851 > 5.8931277121020305 $$$$ N=C(NCCc1ccncc1)NCc1ccccc1__5oiwt7yixhdnv OpenBabel03232010303D 19 20 0 0 0 0 0 0 0 0999 V2000 6.1209 1.7856 16.6953 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3359 1.4144 17.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 2.3013 18.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 2.2282 19.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 2.3419 19.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 2.1857 20.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 2.9020 21.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 2.7081 23.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 1.8551 23.2283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0529 1.1781 22.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 1.3037 20.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4736 0.2159 18.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6597 -0.6437 18.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 -0.8241 19.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5816 -0.2999 19.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1779 -0.4322 21.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 -1.0733 22.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -1.5807 21.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 -1.4606 20.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 1 1 M END > -67.31882101,178.76123290,60.63989554 > -130.52680553,176.61463850,48.53242486,115.91869114,-113.69393633,4.59274353 0.87664863,20.19172803,0.11648259,0.43113721,-1.22797567 > N=C(NCCc1ccncc1)NCc1ccccc1 > 1.65281e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406537/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.3328 > -19.9119 > 1 > -2.92871 > 0 > 5 > -20.3542 > -1.04799 > 0.610894 > 0.33469 > 6.12304 > 0 > 0 > 0 > 0 > 0.443548 > -1.3906 > 0.0321523 > > 0 > -7.03182 > 0 > 0.317163 > -1.83175 > 0.00351738 > -0.980049 > -0.370096 > 19 > -1.38594 > receptor > 0.998282 > 0.4336833387432194 > 0.021036402257081043 > 0.84633027522935778 > dataset_14281034.dat > 14 > 1.9641501417140463 > 0.15538461765595002 > 3.7729156657721434 $$$$ C[C@@H](N=C(N)NC(=N)N)c1ccc(Br)cc1__brwlmzir97ia3 OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 8.9689 0.3689 24.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0537 1.5285 23.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4575 1.8818 22.8887 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9514 3.1496 22.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1259 4.2109 22.9796 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2786 3.3202 22.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9222 4.4250 22.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3030 5.5128 21.7214 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2690 4.4530 22.2746 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2975 1.2066 21.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 0.3967 20.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 0.2162 19.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0840 0.8336 19.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 0.6616 17.7225 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 1.6010 20.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 1.7788 21.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 3 1 9 1 M END > -66.49287650,177.64716850,179.97241380 > -135.13343532,-80.27761284,8.94190044,1.92571595,20.80773006,0.43475554,0.64618337 1.85030505 > C[C@@H](N=C(N)NC(=N)N)c1ccc(Br)cc1 > 1.49962e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406363/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.3166 > -21.5412 > 1 > -2.86353 > 0 > 2 > -19.2051 > -1.34632 > -0.874501 > 0.157258 > 3.07827 > 0 > 0 > 0 > 0 > -0.95313 > -0.0200843 > -0.0546563 > > 0 > -6.90091 > 0 > 0.279533 > -1.82548 > 0.00351738 > -0.851633 > -0.431307 > 16 > -1.83229 > receptor > 0.994877 > 0.29320725879859288 > 0.019795812561214588 > 0.56661870503597123 > dataset_14281034.dat > 3 > 2.5904276401614723 > 0.19217027521266675 > 4.9886850051102769 $$$$ CN/C(=N/N)Nc1cccc(S(N)(=O)=O)c1__68r79cz7zybih OpenBabel03232010303D 16 16 0 0 0 0 0 0 0 0999 V2000 10.1892 6.1550 23.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6294 4.7719 23.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9141 4.3591 23.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2362 3.0453 22.9696 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3670 2.0253 22.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2722 2.3862 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4247 1.4035 21.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6568 0.0577 21.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7112 -0.2887 22.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0701 -1.9901 22.6623 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9750 -2.0470 24.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9951 -2.7968 22.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4537 -2.2143 22.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5577 0.6905 22.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9532 5.2652 23.2436 N 0 3 0 0 0 0 0 0 0 0 0 0 14.2752 4.8222 23.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -65.95014840,178.18656235,178.40994475 > 24.59369355,-123.45349761,53.95849580,-170.68400128,11.26001543,1.31451462 22.71020665,1.40855786,-0.31254231,0.02434501 > CN/C(=N/N)Nc1cccc(S(N)(=O)=O)c1 > 4.01907e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406829/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.3504 > -18.5225 > 1 > -2.50769 > 0 > 4 > -19.3963 > -1.15765 > 0.0762391 > -3.01142 > 6.83775 > 0.00728197 > -0.0107895 > 0 > 0 > 1.55719 > -1.22501 > 0.00476494 > > 0 > -6.90414 > 0 > 0.248337 > -1.82862 > 0.00351738 > -0.828583 > -0.431509 > 16 > -1.5844 > receptor > 0.999248 > 0.3300977088127644 > 0.057302855642057691 > 0.60289256198347108 > dataset_14281034.dat > 2 > 3.2669348176952218 > 0.5405216212878895 > 5.9933480141025539 $$$$ CC(Cc1cccnc1)NC(=N)NCc1ccccc1__yzk0j1ob84uuz OpenBabel03232010303D 20 21 0 0 0 0 0 0 0 0999 V2000 11.7474 2.5980 21.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0519 2.6770 23.3891 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8500 1.4396 23.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2723 0.0882 23.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1156 -0.3935 24.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6178 -1.6503 23.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2863 -2.4262 22.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4034 -1.9570 22.3075 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9080 -0.7436 22.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8367 3.9129 23.6804 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3225 5.1680 23.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1789 5.4658 23.1114 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9658 6.0873 24.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3137 7.2740 25.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0935 7.7748 26.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6085 9.0799 26.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3569 9.5334 27.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5773 8.6974 28.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0396 7.4130 28.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2977 6.9530 27.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 8 1 12 1 M END > -66.61631964,178.84029955,64.25054502 > -51.51437327,76.59165802,-71.96926107,157.35028619,120.84572735,12.57981266 3.82849329,24.56382288,2.08622863,1.18858429,3.06339271 > CC(Cc1cccnc1)NC(=N)NCc1ccccc1 > 3.64756e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406550/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.2484 > -20.183 > 1 > -2.01793 > 0 > 5 > -23.7221 > -1.00915 > 1.96912 > 0.0665277 > 5.5566 > 0 > 0 > 0 > 0 > 1.93586 > -2.06314 > 0.098456 > > 0 > -7.03451 > 0 > 0.355768 > -1.83216 > 0.00351738 > -1.00064 > -0.351726 > 20 > -1.26242 > receptor > 0.997048 > 0.42743147911190349 > 0.20502852113771436 > 0.64983443708609268 > dataset_14281034.dat > 2 > 3.7242553302673636 > 1.2613994677150038 > 6.1871111928197235 $$$$ CC(CCN)N(C)c1ccc(S(N)(=O)=O)cc1__7msiean6gd48z OpenBabel03232010303D 17 17 0 0 0 0 0 0 0 0999 V2000 9.2118 4.1713 23.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1361 3.1625 22.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5505 3.2148 23.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3197 4.5133 22.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5115 4.5566 23.8523 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6386 1.7467 22.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1856 1.1756 23.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8335 1.3005 21.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 0.1899 20.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 -0.2231 19.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 0.4405 19.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0532 -0.0416 18.0144 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -1.5333 17.6736 N 0 5 0 0 0 0 0 0 0 0 0 0 4.7398 0.1221 18.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3902 0.9320 16.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 1.5265 20.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6132 1.9407 21.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 5 1 13 -1 M END > -70.57292709,174.24505089,-179.59169690 > -66.46316502,-48.94307250,168.44022302,-59.60810604,122.05329905,20.83100052 -167.94705358,8.48980904,1.51481520,20.74655588,0.76261511,0.47526777,1.39766854 > CC(CCN)N(C)c1ccc(S(N)(=O)=O)cc1 > 2.69033e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406831/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.7016 > -20.2896 > 1 > -3.36123 > 0.179133 > 6 > -21.157 > -1.1935 > -4.68153 > -0.759818 > 4.10988 > 0.632989 > -0.632989 > 0 > 0 > -6.45379 > 7.9778 > -0.275384 > > 0 > -6.73048 > 0 > 0.745186 > -1.80122 > 0.00336585 > -0.995743 > -0.395911 > 17 > -1.8648 > receptor > 0.991720 > 0.37742697494017674 > 0.17113940276232964 > 0.58371454711802384 > dataset_14281034.dat > 14 > 2.9506848783075474 > 0.89928630769527529 > 5.0020834489198194 $$$$ NC(=NO)C1COCCN1C(=O)NCc1ccccc1__dv40pu45xr28l OpenBabel03232010313D 20 21 0 0 0 0 0 0 0 0999 V2000 12.9910 4.7412 21.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5471 4.5525 22.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3869 4.4367 23.4447 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7386 4.6356 23.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0393 4.5323 22.6552 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6829 5.8214 23.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2690 6.0397 23.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5608 4.9635 24.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8473 3.6217 23.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3351 3.3991 23.4000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7351 2.1712 22.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9996 1.6621 22.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9566 1.9004 23.2873 N 0 5 0 0 0 0 0 0 0 0 0 0 12.4348 0.6099 22.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5884 -0.5014 23.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5505 -1.7953 22.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8019 -2.8050 23.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1085 -2.5489 24.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1704 -1.2836 25.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9063 -0.2667 24.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 2 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 3 3 1 10 1 13 -1 M END > -67.65264973,177.57846279,61.22627400 > -109.87989991,99.10353202,-98.20713479,178.45058655,-65.94353914,162.21728203 11.16800966,2.34136819,23.26435866,-1.47723363,-0.24558956,3.03082813 > NC(=NO)C1COCCN1C(=O)NCc1ccccc1 > 3.36494e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406186/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1772 > -16.2429 > 1 > -2.17469 > 0.0515092 > 5 > -19.5065 > -0.812147 > -0.907165 > -1.29457 > 4.70223 > 0.0481417 > -0.891892 > 0 > 0 > -0.423562 > 0.780817 > -0.0453583 > > 0 > -7.02709 > 0 > 0.36765 > -1.82507 > 0.00351738 > -1.02328 > -0.351354 > 20 > -1.20886 > receptor > 0.999805 > 0.36828360526857151 > 0.022340662597611072 > 0.714226547939532 > dataset_14281034.dat > 2 > 3.8269622400228895 > 0.94557985499590014 > 6.7083446250498779 $$$$ CN/C(=N/N)Nc1ccc(S(N)(=O)=O)cc1__l916wd25w8m4d OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 10.0834 5.7211 23.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9411 4.5405 23.4412 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2193 4.4996 22.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9525 3.3597 23.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4588 2.0366 22.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2119 0.9320 23.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6343 -0.3399 23.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2962 -0.5002 23.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5403 -2.1006 23.1813 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8863 -2.2711 21.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5782 -3.0921 23.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4241 -2.0021 24.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5473 0.5899 22.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1292 1.8612 22.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8385 5.6384 22.5185 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1380 5.5489 21.9939 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -66.40313465,-73.68627053,62.15975820 > -163.45287655,-128.56872075,40.50441628,149.59736592,11.51996173,1.25092501 22.98698799,1.32507759,0.12848914,-0.00467169 > CN/C(=N/N)Nc1ccc(S(N)(=O)=O)cc1 > 2.4503e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406796/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.172 > -22.9131 > 1 > -3.5312 > 0.00272406 > 4 > -20.3206 > -1.43207 > -0.287286 > -3.02852 > 6.1765 > 0 > 0 > 0 > 0 > 1.22698 > -1.44346 > -0.0179554 > > 0 > -1.97161 > 0 > 1.14401 > -1.13982 > 0.389761 > -0.617013 > -0.123225 > 16 > -1.57325 > receptor > 0.998274 > 0.37447437262691319 > 0.10469801881131915 > 0.64425072644250725 > dataset_14281034.dat > 2 > 3.7252976274635645 > 1.0862483277132677 > 6.3643469272138606 $$$$ N#CCC(CCN)c1ccc(S(N)(=O)=O)cc1__x1qi8urrpagj3 OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 6.9103 3.3304 23.9394 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 3.8872 23.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 4.5584 23.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2884 4.1024 22.8002 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6914 4.7814 22.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6469 4.4366 23.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0632 4.6792 23.6005 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3881 2.5847 22.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3968 1.8763 23.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5252 0.5044 23.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6390 -0.1763 22.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9126 -1.9419 22.2169 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7987 -2.4038 21.1870 N 0 5 0 0 0 0 0 0 0 0 0 0 12.2753 -1.9813 21.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7527 -2.4255 23.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6050 0.4833 21.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4686 1.8605 21.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 7 1 13 -1 M END > -65.82707441,177.72581812,-62.55095962 > 179.96785208,66.57919804,-89.83820318,157.46712328,-150.13724055,-177.36541695 72.17176220,10.68336424,1.34937172,22.84616422,1.56940711,0.02004654,0.21489865 > N#CCC(CCN)c1ccc(S(N)(=O)=O)cc1 > 1.4132e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406756/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7717 > -16.1713 > 1 > -3.27964 > 0 > 6 > -16.4205 > -0.951252 > 2.05002 > 3.40958 > 2.52548 > 0 > 0 > 0 > 0 > 0.345232 > -0.458857 > 0.120589 > > 0 > -6.65046 > 0 > 0.270048 > -1.82357 > 0.00351738 > -0.602931 > -0.391204 > 17 > -1.22187 > receptor > 0.996182 > 0.3215256759691596 > 0.05114383748745216 > 0.59190751445086698 > dataset_14281034.dat > 4 > 3.2062996948641338 > 0.4298799199004118 > 5.9827194698278578 $$$$ Cc1ccncc1CNCCC/C(N)=N/O__g0g1q225zsjk8 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 14.8321 -2.0737 25.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5438 -2.5661 25.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7243 -3.3997 26.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5370 -3.8689 25.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1199 -3.5668 24.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9259 -2.7936 23.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1368 -2.2493 24.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8764 -1.3197 23.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5182 0.1128 23.4029 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1101 0.5156 23.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1206 1.9217 22.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6260 3.0086 23.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1097 4.2234 22.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1913 4.9782 22.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4204 4.4312 22.6970 N 0 3 0 0 0 0 0 0 0 0 0 0 15.0123 5.5245 22.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 9 1 15 1 M END > -71.49271898,-58.71721226 > -82.53141641,-67.20700421,-139.53134395,-64.33867093,158.57202852,71.21809420 104.50669969,13.03679007,0.36585945,23.69071569,-1.70031590,-0.36944529,-0.37031668 > Cc1ccncc1CNCCC/C(N)=N/O > 2.55362e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406016/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.9158 > -22.1644 > 1 > -2.35142 > 0 > 6 > -25.5696 > -1.38528 > 0.390802 > 0.830638 > 5.93001 > 0 > 0 > 0 > 0 > -0.0245172 > -1.34837 > 0.0244251 > > 0 > -2.14213 > 0 > 0.678562 > -1.12672 > 0.358193 > -0.441518 > -0.133883 > 16 > -1.49474 > receptor > 0.999871 > 0.3283908393774031 > 0.17078292330987782 > 0.48599875544492843 > dataset_14281034.dat > 2 > 2.5785902498128657 > 0.38119947516252656 > 4.7759810244632046 $$$$ N=C(N)CCCCSc1ccccc1__g5wjur82v1ymu OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 14.5771 4.7370 22.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2712 4.6642 22.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5910 5.4418 21.7029 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5319 3.6540 23.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2021 2.4323 22.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6973 1.2637 23.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3052 0.0314 22.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7811 -1.3457 23.5768 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3284 -1.6735 24.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2515 -2.5799 23.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4441 -2.8439 24.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7239 -2.1942 25.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8195 -1.2692 26.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6264 -1.0047 25.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -70.40057243,172.18948443 > -100.34239241,168.49498986,177.90841772,177.58756542,-65.68158419,-89.40213657 12.68369746,0.62718726,23.66690799,-1.56038066,0.45611045,2.79027071 > N=C(N)CCCCSc1ccccc1 > 2.21529e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406155/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9171 > -17.6606 > 1 > -2.08773 > 0 > 6 > -21.9623 > -1.26147 > -0.185306 > 0.484625 > 3.26389 > 0 > 0 > 0 > 0 > -0.427619 > -1.04048 > -0.0132361 > > 0 > -4.07122 > 0 > 0.852631 > -1.12178 > -0.683475 > -0.290801 > 14 > -1.56551 > receptor > 0.998963 > 0.35716163633204023 > 0.22485611033446457 > 0.48946716232961585 > dataset_14281034.dat > 2 > 2.8460684591850249 > 0.84686977232336047 > 4.8452671460466901 $$$$ NC[C@H](O)c1ccc(S(N)(=O)=O)cc1__6kr01hww595t9 OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 13.3007 -2.2821 26.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4245 -2.4673 24.6808 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8319 -2.5790 24.3871 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4634 -3.4797 24.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8391 -0.8961 24.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7486 0.0613 23.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2761 1.2824 23.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8972 1.5552 23.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4192 2.8779 22.5783 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0601 3.1450 22.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2473 4.0890 23.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5639 5.3272 22.5517 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9963 0.5726 23.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4648 -0.6502 24.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 12 1 M END > -70.87736158,175.73858984 > 173.95572919,102.89516960,-163.14177399,-162.98457407,-173.81793123,79.67494535 12.46852161,0.24595024,23.84430994,1.27136837,0.04737103,2.84794805 > NC[C@H](O)c1ccc(S(N)(=O)=O)cc1 > 1.96502e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405957/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.9602 > -15.1982 > 1 > -2.31 > 0.19928 > 4 > -17.7406 > -1.08559 > -1.69823 > -5.7165 > 10.0485 > 0.18146 > -0.18146 > 0 > 0 > 0.543061 > -0.975863 > -0.121302 > > 0 > -4.06374 > 0 > 0.694717 > -1.12727 > -0.578389 > -0.290267 > 14 > -1.49716 > receptor > 0.998203 > 0.36259188887306831 > 0.2157341411936963 > 0.50944963655244035 > dataset_14281034.dat > 2 > 3.1307627533084093 > 1.1803535318648639 > 5.0811719747519533 $$$$ CC(=N)NCCc1ccc(S(N)(=O)=O)cc1__hzntfunnp5vw3 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 13.6039 6.1312 21.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3262 4.8904 22.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2752 4.4430 23.4120 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1478 4.3064 22.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7977 3.0730 23.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 1.7979 22.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1823 0.5697 23.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1397 -0.2643 23.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3918 -1.3797 24.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7004 -1.6882 24.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9860 -3.0952 25.8106 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6306 -2.9626 26.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3270 -2.8871 27.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8131 -4.2937 25.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7570 -0.8766 24.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4967 0.2455 23.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 3 1 M END > -71.15075984,68.63005609 > -100.80103548,154.07145162,93.93403164,-173.56755040,146.88534237,12.83204329 0.20511207,24.16449402,-1.56762018,0.42042798,2.74113059 > CC(=N)NCCc1ccc(S(N)(=O)=O)cc1 > 4.08798e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406002/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9093 > -17.2978 > 1 > -2.97379 > 0 > 5 > -17.5869 > -1.08111 > -1.1651 > 1.02488 > 6.72626 > 0 > 0 > 0 > 0 > -1.67754 > 0.0976138 > -0.0728188 > > 0 > -4.44639 > 0 > 0.992012 > -1.12702 > 0.00152008 > -1.11811 > -0.277899 > 16 > -1.43183 > receptor > 0.997307 > 0.34755440655592373 > 0.20725834582212782 > 0.48785046728971959 > dataset_14281034.dat > 2 > 3.0282432154774352 > 1.2958337889032947 > 4.7606526420515758 $$$$ C[C@@H](N)C(O)c1ccc(S(N)(=O)=O)cc1__obrhewcezfe2c OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 13.0006 4.0398 21.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9044 3.8369 22.9903 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9963 5.0290 22.9826 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0452 2.5449 22.8427 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6931 2.4603 21.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 1.2472 23.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1242 1.1622 23.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7614 -0.0432 23.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9954 -1.1727 23.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 -2.7353 24.1373 S 0 0 0 0 0 0 0 0 0 0 0 0 14.8115 -2.3875 25.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7891 -3.6542 24.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6139 -3.0425 23.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6015 -1.0986 23.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9759 0.1109 23.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 3 1 M END > -70.54026890,67.79577562 > 178.55229472,-46.33341355,-62.80392388,-21.93159528,57.86872882,-165.75385407 12.63226621,0.18466332,23.43043882,-1.91092985,0.10353974,2.91501678 > C[C@@H](N)C(O)c1ccc(S(N)(=O)=O)cc1 > 2.15303e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405962/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9903 > -18.8189 > 1 > -2.53558 > 0 > 4 > -19.5979 > -1.25459 > 1.2836 > -2.22174 > 5.42843 > 0.27578 > -0.27578 > 0 > 0 > 1.45682 > -1.45622 > 0.0855735 > > 0 > -4.45498 > 0 > 0.865263 > -1.12505 > 0.00696373 > -1.09727 > -0.296999 > 15 > -1.46602 > receptor > 0.996636 > 0.38960749522882776 > 0.22552859378060464 > 0.55368639667705088 > dataset_14281034.dat > 2 > 3.4449915533773976 > 1.4730428532451532 > 5.416940253509642 $$$$ NNCC(CO)c1ccccc1__3au7ko8ah1iyn OpenBabel03232010313D 12 12 0 0 0 0 0 0 0 0999 V2000 13.7471 5.2284 22.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9284 4.3181 23.2181 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3279 2.8944 22.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2673 1.9153 23.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9554 1.9819 22.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3493 3.2677 22.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8115 0.5028 23.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1064 -0.0621 24.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6414 -1.3474 24.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8865 -2.0841 23.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5876 -1.5408 22.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0488 -0.2569 22.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 2 1 M END > -71.18541866,173.46461505 > -79.61253416,-167.88764094,70.31577069,-66.92736800,107.73175366,158.23469776 12.75117594,1.43824152,23.24772252,-1.76467268,0.14465759,3.01146590 > NNCC(CO)c1ccccc1 > 2.91693e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406156/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.03 > -12.1959 > 1 > -1.46528 > 0 > 5 > -17.6139 > -1.01632 > -1.78382 > -1.14109 > 5.68887 > -0.152293 > -0.804221 > 0 > 0 > -0.695474 > -0.100232 > -0.148651 > > 0 > -4.05035 > 0 > 0.844636 > -1.12699 > -0.64089 > -0.337529 > 12 > -1.5025 > receptor > 0.991408 > 0.37744525671358048 > 0.1491917345940538 > 0.60569877883310719 > dataset_14281034.dat > 13 > 2.8768432245396727 > 1.0044955332332199 > 4.7491909158461265 $$$$ CC(NCc1ccccc1Br)/C(N)=N/O__6rwcuvvylsfhd OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 11.5503 2.8995 21.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2786 2.8366 23.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0230 1.5650 23.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1697 0.3925 23.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9831 -0.7493 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1155 -0.8433 25.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8578 -1.8686 26.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4879 -2.8151 25.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3809 -2.7337 23.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6360 -1.7064 23.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5622 -1.6739 21.4948 Br 0 0 0 0 0 0 0 0 0 0 0 0 13.0987 4.0905 23.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2903 4.2734 22.9799 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4839 4.9412 24.3405 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0365 6.1467 24.7448 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -70.62347648,173.86085940 > -72.72240924,-79.17948160,-163.19054222,89.92751182,87.33480274,13.27470808 0.49705810,23.26828858,2.41192796,-1.39418182,0.94472342 > CC(NCc1ccccc1Br)/C(N)=N/O > 2.48931e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405540/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7326 > -18.9663 > 1 > -1.19652 > 0 > 4 > -24.2981 > -1.26442 > -2.6911 > -2.58597 > 5.34109 > 0.0962574 > -0.0971607 > 0 > 0 > -1.72539 > 0.4428 > -0.179406 > > 0 > -4.07522 > 0 > 0.76332 > -1.12699 > -0.625133 > -0.271682 > 15 > -1.71551 > receptor > 0.999732 > 0.28823712159853565 > 0.0071311775036407088 > 0.56934306569343063 > dataset_14281034.dat > 13 > 2.4862318612012189 > 0.18863608206645857 > 4.7838276403359776 $$$$ CCC(O)(CC)CNC(=N)NCc1ccccc1__vsz300vkur1fz OpenBabel03232010313D 18 18 0 0 0 0 0 0 0 0999 V2000 12.2640 7.0100 25.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6336 6.5497 24.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5923 5.6509 23.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3854 4.4683 24.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2123 6.3105 23.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0852 5.3745 22.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1901 5.1668 22.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8199 3.8296 22.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1504 2.6510 22.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 2.5428 21.8941 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7880 1.5882 22.9377 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3891 0.1892 22.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0506 -0.6959 23.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7580 -1.8336 23.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4044 -2.6495 24.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3754 -2.3175 25.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7025 -1.1787 26.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0386 -0.3664 25.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 10 1 M END > -70.92055708,66.46515889 > -59.34700529,-47.31581419,-166.85967233,94.98008899,78.88947430,-163.45186743 -127.02376261,12.32143923,2.48563304,23.72048145,-2.22501471,1.02852511,-2.67746622 > CCC(O)(CC)CNC(=N)NCc1ccccc1 > 2.08708e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406126/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.4974 > -17.2069 > 1 > -0.931257 > 0 > 6 > -25.4406 > -0.95594 > 4.1334 > 4.5766 > 5.83048 > 0.412479 > -0.475749 > 0 > 0 > 0.442676 > 0.106171 > 0.229634 > > 0 > -4.42385 > 0 > 0.812957 > -1.12723 > 0.0157025 > -1.07626 > -0.245769 > 18 > -0.972076 > receptor > 0.998645 > 0.38236780509178292 > 0.023984867542464088 > 0.74075074264110174 > dataset_14281034.dat > 13 > 2.5961937262407013 > 0.24878753509098234 > 4.9435999173904204 $$$$ C[C@@H](NC(N)=NCc1ccccc1)c1cccnc1__3akxtxxle7cqe OpenBabel03232010313D 19 20 0 0 0 0 0 0 0 0999 V2000 10.7364 1.0513 22.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2476 1.0420 22.7435 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8939 2.1931 23.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7809 3.4696 22.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4472 3.7148 21.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0090 4.4797 23.8248 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8267 5.9084 23.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9093 6.5140 24.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 6.5160 24.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6547 7.0500 25.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 7.5862 26.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5412 7.5930 26.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4075 7.0583 25.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 -0.2494 23.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3409 -1.2428 22.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0124 -2.3435 22.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1584 -2.4282 24.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6675 -1.5091 25.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0334 -0.4459 24.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 6 1 M END > -70.19200843,173.39826376 > -72.76134016,109.47346133,125.21586486,-89.07612850,12.33229281,2.93545782 24.01627510,0.12859183,1.31658159,-1.49175670 > C[C@@H](NC(N)=NCc1ccccc1)c1cccnc1 > 3.70705e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405787/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.7871 > -18.8035 > 1 > -0.383452 > 0.0205962 > 4 > -27.0028 > -0.98966 > 0.0714448 > -0.199791 > 6.44776 > 0 > 0 > 0 > 0 > 0.17134 > -1.35514 > 0.00376025 > > 0 > -4.05499 > 0 > 0.749407 > -1.11689 > -0.632264 > -0.21342 > 19 > -1.19932 > receptor > 0.994288 > 0.36122092797836591 > 0.028950092521679228 > 0.69349176343505259 > dataset_14281034.dat > 13 > 2.8199586258816232 > 0.31620718721135949 > 5.3237100645518858 $$$$ CCC(NCc1cnccc1C)/C(N)=N/O__cqfcxp1at45xq OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 9.9810 1.9611 21.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2471 2.8034 21.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1054 2.7210 23.2333 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8997 1.4809 23.3698 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1157 0.3091 23.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9929 -0.7537 24.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1328 -0.8082 25.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8864 -1.7107 26.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 14.5345 -2.6221 25.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4605 -2.6679 24.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6794 -1.7198 23.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6067 -1.7686 22.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9195 4.0007 23.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1305 4.1473 22.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3204 4.9052 24.2452 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9315 6.1073 24.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -70.69127035,174.81731066 > 76.16807244,-75.81249428,-88.54046208,-158.81957495,94.83134049,-107.21981967 12.91759301,1.17885322,23.83844240,1.93817071,-0.94053420,0.11859665 > CCC(NCc1cnccc1C)/C(N)=N/O > 3.02588e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406038/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0601 > -17.3678 > 1 > -1.04062 > 0 > 5 > -24.2297 > -1.08549 > -1.61689 > -0.407738 > 5.00854 > 0.00116339 > -0.00116339 > 0 > 0 > -1.41697 > -0.223095 > -0.101055 > > 0 > -4.07539 > 0 > 0.717992 > -1.12743 > -0.601118 > -0.254712 > 16 > -1.44126 > receptor > 0.999937 > 0.30510173532404244 > 0.015688816171075003 > 0.59451465447700991 > dataset_14281034.dat > 13 > 2.617824358140767 > 0.20057217080348574 > 5.0350765454780486 $$$$ CN1CCCc2cc(/C(N)=N/O)ccc21__qra2bknomkyiq OpenBabel03232010313D 15 16 0 0 0 0 0 0 0 0999 V2000 9.2810 -0.9300 21.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6122 -0.8094 22.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4606 -2.0031 22.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5939 -1.9332 23.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4326 -0.6960 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5759 0.5403 22.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1809 1.8012 23.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4714 2.9943 22.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1103 4.3209 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4327 4.3902 23.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3138 5.3576 23.4310 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7736 6.6550 23.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1363 2.8900 22.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 1.6363 22.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2252 0.4338 22.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 11 1 M END > -70.73464394,-59.99358659 > 21.97776703,-88.67531553,12.09317298,1.72403565,22.88066555,1.83877974,0.25100101 -3.08304069 > CN1CCCc2cc(/C(N)=N/O)ccc21 > 1.57508e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405930/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.5142 > -18.1106 > 1 > -1.45597 > 0 > 1 > -19.5603 > -1.20737 > -3.23113 > -5.94779 > 7.77906 > 0 > 0 > 0 > 0 > -0.257233 > 0.123404 > -0.215408 > > 0 > -2.17247 > 0 > 0.591999 > -1.12739 > 0.358193 > -0.426297 > -0.144831 > 15 > -1.56761 > receptor > 0.999904 > 0.47451808239170273 > 0.36618267789920844 > 0.58285348688419703 > dataset_14281034.dat > 5 > 3.7367613990854611 > 1.2509107484176751 > 6.2226120497532458 $$$$ CCNC(=NN)NCCN(C)Cc1ccccc1__blx5ffbld1gay OpenBabel03232010313D 18 18 0 0 0 0 0 0 0 0999 V2000 8.6695 6.4992 24.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4416 5.2725 23.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8438 5.5266 23.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8667 4.6434 23.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6052 3.3170 22.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5717 2.2724 23.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2391 0.8760 22.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9915 0.3559 23.3101 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8502 0.4695 22.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1575 -0.9458 23.9283 C 0 5 0 0 0 0 0 0 0 0 0 0 12.4001 -1.4289 24.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8825 -0.8318 25.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0516 -1.3022 26.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7394 -2.3818 25.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2550 -2.9935 24.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0848 -2.5286 24.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1445 5.1985 23.0925 N 0 3 0 0 0 0 0 0 0 0 0 0 14.2711 4.6249 22.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 10 -1 17 1 M END > -70.75369990,-59.73916287 > 161.86927138,-163.29295536,-62.68106064,101.99615122,29.94299351,67.30088558 31.17974278,12.07452495,1.64020635,23.78102870,1.89827867,-0.12320713,-0.18163756 > CCNC(=NN)NCCN(C)Cc1ccccc1 > 3.82911e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406131/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.4673 > -16.8479 > 1 > -1.5086 > 0 > 7 > -24.1187 > -0.935995 > -2.44618 > 3.10467 > 5.5322 > 0 > 0 > 0 > 0 > -3.99852 > 2.64161 > -0.135899 > > 0 > -2.17321 > 0 > 0.594247 > -1.12738 > 0.358193 > -0.428221 > -0.120734 > 18 > -1.19263 > receptor > 0.998888 > 0.34854266850064897 > 0.049672081235663232 > 0.64741325576563469 > dataset_14281034.dat > 2 > 2.9735084868912081 > 0.23540591723744378 > 5.7116110565449745 $$$$ CN=C(N)NCCN(C)Cc1ccccc1__rp20h4kxyd81u OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 14.1452 6.6289 21.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1270 5.5869 21.7265 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1613 4.4293 22.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1756 4.1737 23.2636 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1609 3.5339 22.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1029 2.2734 23.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8186 1.4743 22.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7379 0.2506 23.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3679 -0.2590 23.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6097 -0.8223 23.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6029 -1.3229 24.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7294 -0.6754 25.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7209 -1.0614 26.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5882 -2.1049 25.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4501 -2.7762 24.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4597 -2.3922 23.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 2 1 M END > -70.91984633,171.54992825 > 175.25745421,-177.01941036,160.25385558,123.42202777,-7.18147469,12.65775485 1.19415471,23.52965713,-1.53908670,0.30798089,2.77423680 > CN=C(N)NCCN(C)Cc1ccccc1 > 1.74752e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406149/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0798 > -16.3248 > 1 > -1.7384 > 0 > 5 > -20.8143 > -1.0203 > 0.304734 > 2.68918 > 3.33617 > 0 > 0 > 0 > 0 > -1.03986 > 0.492894 > 0.0190459 > > 0 > -4.05968 > 0 > 0.953724 > -1.12723 > -0.703964 > -0.25373 > 16 > -1.25499 > receptor > 0.996206 > 0.24702322437612487 > 0.014776133661039099 > 0.47927031509121065 > dataset_14281034.dat > 2 > 2.6990294966317538 > 0.18914996462310912 > 5.2089090286403987 $$$$ CC(F)(F)CCNC(N)=NCc1ccccc1__bnwppk4qlf7df OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 10.6796 6.7008 24.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1422 6.6104 25.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8489 7.5308 24.4446 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 6.9261 26.4630 F 0 0 0 0 0 0 0 0 0 0 0 0 12.7528 5.2373 24.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7984 4.8970 23.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3130 3.5342 23.2087 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5746 2.4731 22.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3742 2.6598 22.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0698 1.2464 23.0584 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4074 -0.0271 22.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8018 -1.0137 23.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9393 -1.8160 23.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3169 -2.7390 24.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5625 -2.8634 25.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4392 -2.0662 25.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0560 -1.1423 25.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 10 1 M END > -71.00989407,68.61597118 > 66.52715346,-176.53207705,107.19940492,-145.93125186,-89.76532352,12.64577634 2.43546963,24.26546406,-2.65724834,1.43874479,-2.01986359 > CC(F)(F)CCNC(N)=NCc1ccccc1 > 2.99271e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406160/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.6727 > -17.8471 > 1 > -1.64736 > 0 > 5 > -22.646 > -1.04983 > -4.37311 > 0.0761671 > 5.19902 > 0 > 0 > 0 > 0 > -4.41119 > 4.23023 > -0.257242 > > 0 > -4.45253 > 0 > 0.97631 > -1.12715 > 0.00161175 > -1.11643 > -0.261913 > 17 > -1.56898 > receptor > 0.993656 > 0.3072576207107704 > 0.0018563287896770785 > 0.61265891263186367 > dataset_14281034.dat > 13 > 2.4296681422862814 > 0.21031953712790419 > 4.6490167474446595 $$$$ CC(NO)c1ccncn1__ykj3ucys2kfzt OpenBabel03232010313D 10 10 0 0 0 0 0 0 0 0999 V2000 11.9883 5.3613 24.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6259 4.4938 22.9434 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1347 4.5678 23.1584 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8384 3.9284 22.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0541 3.0733 22.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7497 1.9959 23.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1993 0.7304 23.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0418 0.4921 22.7006 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4284 1.5488 22.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8912 2.8063 22.2215 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 2 3 1 10 1 M END > -70.45867655,68.28964352 > -172.19599962,-100.59785025,-113.18890531,12.37800878,2.98370040,22.88652411 0.93001511,0.06913134,0.15727993 > CC(NO)c1ccncn1 > 1.65086e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405416/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.6999 > -17.0702 > 1 > -2.87142 > 0 > 2 > -14.7074 > -1.70702 > -1.17196 > -0.0203262 > 2.03954 > 0 > 0 > 0 > 0 > -1.1618 > 0.506089 > -0.117196 > > 0 > -4.45769 > 0 > 0.894877 > -1.12314 > 0.00373792 > -1.10514 > -0.445769 > 10 > -2.26999 > receptor > 0.992170 > 0.2877981354971122 > 0.063217368949014557 > 0.51237890204520986 > dataset_14281034.dat > 13 > 1.8823773389631446 > 0.24607178553961251 > 3.5186828923866766 $$$$ N/C(CNC(=O)CCc1ccccc1)=N/O__0ckp6pgrlov9x OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 14.2211 4.3509 23.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9093 4.3401 23.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2932 3.0072 23.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9919 1.9345 22.6941 N 0 5 0 0 0 0 0 0 0 0 0 0 12.8811 0.7529 23.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4125 0.5737 24.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4879 -0.3748 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8881 -1.7320 22.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2133 -2.1615 24.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4798 -1.9372 24.8537 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7815 -2.3992 26.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8218 -3.0734 26.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5520 -3.2791 26.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2502 -2.8265 25.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1672 5.4195 22.9475 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7746 5.3779 22.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 4 -1 15 1 M END > -71.31670110,-62.02610216 > -40.58875483,153.79295273,-8.82267898,-157.09753479,-65.30528595,-39.33164019 -108.22771614,12.97171126,0.68521289,24.00559760,2.59594926,1.40134472,-1.34709601 > N/C(CNC(=O)CCc1ccccc1)=N/O > 2.91693e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406156/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.6449 > -19.0893 > 1 > -2.6901 > 0 > 6 > -21.343 > -1.19308 > -7.43685 > -6.85857 > 11.9879 > 0.0302228 > -0.0714102 > 0 > 0 > -4.11032 > 4.94372 > -0.464803 > > 0 > -2.11873 > 0 > 0.671899 > -1.12688 > 0.358193 > -0.414256 > -0.13242 > 16 > -1.79031 > receptor > 0.999868 > 0.37411404745986865 > 0.394701359993685 > 0.35352673492605236 > dataset_14281034.dat > 6 > 2.8728696990489735 > 0.83816805341997358 > 4.9075713446779741 $$$$ CC(CCO)NC(N)=NCc1ccccc1__7ye8pq73jyem2 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 11.8714 6.0863 24.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7907 5.0255 22.9904 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7852 5.2939 21.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2216 4.8906 22.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3024 3.4847 22.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 3.6764 23.5755 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6656 2.5084 22.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7743 2.4897 21.9765 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2654 1.3819 23.4074 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0923 0.0506 22.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7072 -1.0048 23.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9603 -0.8200 24.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4852 -1.7875 25.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7562 -2.9393 25.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5039 -3.1274 24.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9793 -2.1661 23.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 9 1 M END > -70.28163691,65.98848458 > 78.31360622,162.37385736,65.43631933,-162.03619461,-169.66347684,-42.84570114 12.69729376,1.58476840,23.43434074,1.65742651,-0.20718974,-0.24235993 > CC(CCO)NC(N)=NCc1ccccc1 > 1.75899e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406142/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.2239 > -19.245 > 1 > -1.63455 > 0 > 5 > -24.0876 > -1.20281 > -0.568861 > 2.2513 > 6.27938 > -0.55 > 0 > 0 > 0 > 0.175487 > -0.74501 > -0.0355538 > > 0 > -4.41 > 0 > 0.721018 > -1.119 > 0.0188496 > -1.06017 > -0.275625 > 16 > -1.51399 > receptor > 0.998351 > 0.31019726510338874 > 0.0019663459249346462 > 0.61842818428184287 > dataset_14281034.dat > 13 > 2.6289159567312002 > 0.30403146814764032 > 4.9538004453147586 $$$$ C#CCNC(N)=NCc1ccccc1__04gn11827b7nt OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 10.4139 7.5034 26.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3541 7.0048 25.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4503 6.4235 24.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0152 5.2476 23.6667 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8217 4.1892 23.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1531 4.3538 23.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2589 2.9801 23.2392 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9868 1.7251 23.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3411 0.6275 23.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0634 -0.0490 24.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4604 -1.0563 25.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1329 -1.4052 25.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4036 -0.7402 24.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0011 0.2714 23.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 7 1 M END > -70.69937574,68.48702155 > -130.16376946,-142.89128063,136.98949882,-119.18387635,12.09631343,2.70094444 24.25324450,1.54500373,0.65279419,0.01984265 > C#CCNC(N)=NCc1ccccc1 > 3.18194e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406174/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.343 > -12.5572 > 1 > -1.3468 > 0 > 4 > -17.3781 > -0.896942 > 0.679047 > -0.304508 > 4.82131 > 0 > 0 > 0 > 0 > 0.831301 > -1.73911 > 0.0485034 > > 0 > -4.46483 > 0 > 0.934395 > -1.12743 > 0.00245141 > -1.11104 > -0.318917 > 14 > -1.16736 > receptor > 0.997240 > 0.36062127718103271 > 0.19563608535937008 > 0.52560646900269536 > dataset_14281034.dat > 2 > 2.788250451024282 > 0.81928335464907664 > 4.7572175473994891 $$$$ CC(Cc1ccccn1)NC(=N)NCc1ccccc1__ro1vmd69o442m OpenBabel03232010313D 20 21 0 0 0 0 0 0 0 0999 V2000 12.1072 -0.5522 22.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0834 0.3740 23.7903 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8489 -0.2714 24.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2676 -1.5568 25.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2645 -1.5605 26.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6837 -2.7743 26.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1121 -3.9363 26.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1127 -3.8438 25.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7010 -2.6779 24.8391 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6212 1.7145 23.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9505 2.7598 22.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8473 2.5814 22.0739 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4053 4.0053 23.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5480 5.1981 23.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6062 5.9203 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5530 6.7580 24.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6246 7.4579 25.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7335 7.3032 26.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7699 6.4488 26.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7094 5.7617 25.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 12 1 M END > -70.66231745,-59.09288404 > -62.65869558,88.52583316,-86.64393084,123.12996582,-156.37170202,11.83809567 1.93989796,24.63110651,-1.34059848,1.47651691,-0.26532834 > CC(Cc1ccccn1)NC(=N)NCc1ccccc1 > 2.63595e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405746/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0585 > -17.446 > 1 > -0.978915 > 0 > 5 > -24.5177 > -0.872299 > -0.433398 > -0.0981649 > 5.41896 > 0 > 0 > 0 > 0 > -0.384316 > -0.401701 > -0.0216699 > > 0 > -2.17915 > 0 > 0.588772 > -1.12746 > 0.358193 > -0.431139 > -0.108957 > 20 > -1.00293 > receptor > 0.991322 > 0.30523606743530279 > 0.00095856325007348997 > 0.6095135716205321 > dataset_14281034.dat > 13 > 2.6918143924306133 > 0.10489057607932924 > 5.2787382087818964 $$$$ CC(COCc1ccccc1)NCCC(N)=NO__il6pspa7b6whc OpenBabel03232010313D 18 18 0 0 0 0 0 0 0 0999 V2000 8.5822 2.2391 21.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7601 1.9026 22.4304 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0510 0.3819 22.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0852 0.0277 23.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4036 -1.3589 23.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5197 -1.6512 24.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3872 -2.7437 24.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4106 -2.9789 25.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5829 -2.1217 26.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7394 -1.0242 26.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7183 -0.7868 25.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0071 2.6444 22.1034 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0203 2.6561 23.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3088 3.3826 22.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2297 4.8759 22.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5037 5.5947 21.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9175 5.3310 24.0874 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8264 6.6902 24.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 17 1 M END > -70.50580788,67.51662528 > -175.47322681,162.69739261,-179.20066555,178.64353764,-153.63911745,177.69415126 80.75130578,-124.17380151,97.95907830,12.23663541,1.45520342,23.58123672 1.71550764,-0.58377207,-0.19191630 > CC(COCc1ccccc1)NCCC(N)=NO > 4.62292e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406143/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.6592 > -14.66 > 1 > -1.15937 > 0 > 8 > -24.1181 > -0.814445 > 0.450341 > -2.61589 > 6.7341 > 0.807198 > -0.865763 > 0 > 0 > -0.986187 > 0.501408 > 0.025019 > > 0 > -4.44955 > 0 > 0.841547 > -1.12424 > 0.00879131 > -1.09186 > -0.247197 > 18 > -1.03662 > receptor > 0.999987 > 0.32467674571743266 > 0.14800466387728078 > 0.50134882755758459 > dataset_14281034.dat > 2 > 2.7832248167717877 > 0.39383225091202623 > 5.1726173826315502 $$$$ CCCN(CCC(N)=NO)Cc1ccccc1__cylohakrju43x OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 8.6481 -1.8573 23.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6968 -1.2495 23.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4440 -0.0962 23.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5343 0.5131 22.8368 N 0 3 1 0 0 0 0 0 0 0 0 0 12.1321 1.8212 23.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5828 2.7854 22.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9223 4.1577 22.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1437 4.3535 23.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9568 5.0716 22.7115 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1242 6.3605 23.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6052 -0.5542 22.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0781 -1.3185 23.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7849 -2.6839 23.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1708 -3.3690 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8661 -2.7055 26.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2108 -1.3656 25.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8284 -0.6749 24.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 4 1 9 1 M END > -69.92381558,174.84683406 > 178.89703640,169.75922178,-149.00621103,-46.42680234,169.05160536,83.72600261 -88.29864538,112.20582480,12.28874263,0.69728052,23.67611442,1.60922138,0.33554821 2.90038799 > CCCN(CCC(N)=NO)Cc1ccccc1 > 1.30229e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406168/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8617 > -15.0581 > 1 > -2.21364 > 0 > 7 > -19.9317 > -0.88577 > -0.75646 > -0.592044 > 5.5373 > 0 > 0 > 0 > 0 > -0.460438 > -0.579111 > -0.0444976 > > 0 > -4.04712 > 0 > 0.642186 > -1.11057 > -0.592292 > -0.238066 > 17 > -1.16833 > receptor > 0.999955 > 0.35828219347321849 > 0.11762483233349953 > 0.59893955461293746 > dataset_14281034.dat > 5 > 3.5904227541361053 > 0.82373500513615594 > 6.3571105031360533 $$$$ Cc1ccncc1CNC/C(N)=N/O__ma5ttnsa58p9o OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 10.9451 -2.2914 22.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0491 -1.9902 23.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3847 -2.9544 24.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4057 -2.6879 25.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1033 -1.5362 25.6723 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7728 -0.6190 24.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7626 -0.7762 23.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5117 0.3332 22.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9818 1.6296 23.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4245 2.7481 22.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5314 4.0839 23.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5554 4.1792 24.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6208 5.0089 22.9558 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6544 6.2774 23.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -69.87452506,174.34931150 > 157.39644556,-164.98955916,162.99869171,28.96021080,-95.93509718,12.60356075 0.99749839,23.81049376,1.47033301,0.77379093,3.04443000 > Cc1ccncc1CNC/C(N)=N/O > 3.2868e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406080/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.8596 > -16.85 > 1 > -2.15351 > 6.03866e-05 > 4 > -18.9284 > -1.20357 > -0.964616 > -3.04698 > 5.91291 > 0.0515139 > -0.176643 > 0 > 0 > 0.383728 > -1.00499 > -0.0689011 > > 0 > -4.04497 > 0 > 0.663478 > -1.1094 > -0.604749 > -0.288926 > 14 > -1.5614 > receptor > 0.999903 > 0.36100351312266377 > 0.17597393333060538 > 0.54603309291472213 > dataset_14281034.dat > 5 > 2.9252884280905147 > 0.82402185331235644 > 5.0265550028686725 $$$$ CNC(=N)NCCc1ccc(S(N)(=O)=O)cc1__rspvj5bvf2rt9 OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 12.2608 6.8278 25.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8571 5.6420 24.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3802 5.0490 23.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2908 5.5433 23.1605 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0118 3.9516 23.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5327 3.2742 22.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5037 2.1708 22.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1215 0.9196 22.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0202 -0.3374 22.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5677 -1.4759 22.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2375 -1.3694 24.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8951 -2.8897 24.8044 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6374 -3.8378 25.0078 N 0 5 0 0 0 0 0 0 0 0 0 0 14.8340 -3.3513 23.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4982 -2.3941 26.0382 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3695 -0.1402 24.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8127 1.0032 24.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 4 1 13 -1 M END > -71.06904507,174.09200538 > -89.68817657,-73.88154864,-122.13606987,-59.31070703,-55.80798653,12.91225058 0.82994335,23.97357783,-1.98176987,1.09163503,-2.85778718 > CNC(=N)NCCc1ccc(S(N)(=O)=O)cc1 > 2.14811e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405985/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.8945 > -18.4668 > 1 > -2.07008 > 0 > 5 > -21.8286 > -1.08628 > -1.36931 > 0.535603 > 4.54505 > 0 > 0 > 0 > 0 > -1.63711 > 0.232405 > -0.0805477 > > 0 > -4.0584 > 0 > 0.795122 > -1.1271 > -0.623827 > -0.238729 > 17 > -1.40556 > receptor > 0.999198 > 0.42427771551479104 > 0.29012730279793775 > 0.55842812823164434 > dataset_14281034.dat > 2 > 3.285862229691118 > 1.5216569741719168 > 5.0500674852103202 $$$$ CN=C(N)NCC(=O)NCc1ccccc1__93ns9bmlz8x54 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5973 6.1330 24.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3818 4.7408 23.7240 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4651 4.2149 22.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8063 5.0053 21.4499 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1735 2.9313 22.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7990 1.9289 23.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2061 0.5699 22.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3395 -0.2191 22.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5058 0.3671 22.8993 N 0 5 0 0 0 0 0 0 0 0 0 0 13.9236 -1.0145 22.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6514 -1.7826 23.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4628 -1.6009 25.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2236 -2.3202 26.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1726 -3.2334 26.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3603 -3.4283 25.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5994 -2.7086 24.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 2 1 9 -1 M END > -70.49306909,68.73873695 > -152.54748747,-107.72927913,167.83489887,-83.79383773,-73.69226298,12.82676727 0.74731755,23.60352460,-1.90069017,1.21701113,-3.12939965 > CN=C(N)NCC(=O)NCc1ccccc1 > 1.74752e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406149/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.3436 > -13.7336 > 1 > -0.473171 > 0.0383422 > 5 > -22.7165 > -0.858348 > -2.14669 > -3.49474 > 8.41626 > 0.0162316 > -0.0162316 > 0 > 0 > -0.454504 > -0.194156 > -0.134168 > > 0 > -4.46334 > 0 > 0.93437 > -1.12394 > 0.000812981 > -1.11317 > -0.278958 > 16 > -1.27147 > receptor > 0.994940 > 0.29917768244591464 > 0.066294771407703929 > 0.53206059348412538 > dataset_14281034.dat > 2 > 2.5218020863150015 > 0.11879645829360518 > 4.9248077143363966 $$$$ CC(N)CNc1cccc(S(N)(=O)=O)c1__rgbxibfbir9ij OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 12.6275 5.7204 23.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1845 4.9242 22.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6776 4.8477 22.4353 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5448 3.5010 22.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7685 2.6606 23.3779 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4399 1.2274 23.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1788 0.8819 22.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7702 -0.4570 22.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6107 -1.4493 23.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8580 -1.0894 23.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9117 -2.3193 24.4611 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8046 -3.4984 24.8856 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7583 -2.8439 23.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4201 -1.7675 25.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2827 0.2440 23.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M CHG 2 3 1 5 1 M END > -71.07596101,175.35657495 > -27.43015742,-59.51031473,-167.81799487,-51.96999170,-23.08591232,-177.59177758 13.07790008,0.48247433,23.55275442,-1.62614619,0.32385788,2.92345746 > CC(N)CNc1cccc(S(N)(=O)=O)c1 > 3.55632e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405945/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.8578 > -24.947 > 1 > -2.84212 > 0 > 5 > -25.6838 > -1.66313 > 0.146356 > 0.255666 > 4.44012 > 0 > 0 > 0 > 0 > 0.0185233 > -0.322959 > 0.00975709 > > 0 > -4.05709 > 0 > 0.731526 > -1.12709 > -0.590746 > -0.270473 > 15 > -1.92385 > receptor > 0.994115 > 0.35505787873800099 > 0.17566162713146055 > 0.53445413034454137 > dataset_14281034.dat > 2 > 3.4390100212545316 > 1.6007865577735987 > 5.2772334847354667 $$$$ NC(Cc1ccc(S(N)(=O)=O)cc1)C(F)(F)F__kdehliirywvv8 OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 14.4470 -2.7407 23.7561 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0877 -2.3904 24.6703 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0759 -3.3478 24.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5389 -2.2081 26.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6130 -0.8070 24.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5890 0.1204 23.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1993 1.3641 23.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8371 1.6759 22.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4089 3.0376 22.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4878 4.1242 22.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3847 5.0859 21.4373 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3658 4.8757 23.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6882 4.1106 25.0276 F 0 0 0 0 0 0 0 0 0 0 0 0 13.1386 5.9773 23.9742 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0794 5.2780 24.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 10.8727 0.7261 23.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2581 -0.5130 23.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 11 1 M END > -70.92412170,174.28797176 > 49.51660468,-36.95949818,-18.91785512,145.07641992,167.98020293,69.03978496 12.53366806,1.32315212,23.83160066,-1.35847111,-1.01408302,0.02933766 > NC(Cc1ccc(S(N)(=O)=O)cc1)C(F)(F)F > 3.29212e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405988/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.8332 > -14.8411 > 1 > -1.6511 > 0 > 5 > -19.6274 > -0.873006 > -1.92683 > -2.63729 > 8.72349 > 0 > 0 > 0 > 0 > -0.608185 > -0.900671 > -0.113343 > > 0 > -4.06522 > 0 > 0.769301 > -1.12723 > -0.617307 > -0.239131 > 17 > -1.22548 > receptor > 0.992114 > 0.39744607666658205 > 0.20333411484775138 > 0.59155803848541277 > dataset_14281034.dat > 2 > 3.2808451941469263 > 1.1508621367586902 > 5.4108282515351629 $$$$ NC(Cc1ccc(S(N)(=O)=O)cc1)C(F)F__j52utazxkd4y7 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 14.2565 -2.9765 23.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8667 -2.5802 24.4205 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7957 -3.3731 23.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2382 -2.6008 25.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5981 -0.8984 23.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2935 -0.4238 23.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0814 0.8800 23.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1696 1.7197 23.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9526 3.1040 22.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7788 4.1970 23.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2001 4.1686 22.6222 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1840 5.5841 22.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9035 6.4845 23.6095 F 0 0 0 0 0 0 0 0 0 0 0 0 12.3934 5.8914 21.5837 F 0 0 0 0 0 0 0 0 0 0 0 0 13.4742 1.2332 23.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6899 -0.0712 23.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 11 1 M END > -70.34838690,-58.33325153 > -100.89758694,145.15326713,133.60460269,79.57872003,170.85009970,175.47810811 12.73974673,1.12268559,23.48614494,-1.55208210,-0.14761942,-0.20284481 > NC(Cc1ccc(S(N)(=O)=O)cc1)C(F)F > 3.37978e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405967/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0036 > -19.5552 > 1 > -3.00321 > 0 > 5 > -19.7443 > -1.2222 > 1.71835 > 0.910971 > 4.34191 > 0 > 0 > 0 > 0 > 1.26286 > -1.95233 > 0.107397 > > 0 > -2.16669 > 0 > 0.567378 > -1.12056 > 0.358193 > -0.431445 > -0.135418 > 16 > -1.25022 > receptor > 0.990856 > 0.39782804783801717 > 0.23643601685421323 > 0.55922007882182112 > dataset_14281034.dat > 2 > 3.2178472414438093 > 1.196127286926427 > 5.2395671959611914 $$$$ CC(CNC(N)=NO)N(C)Cc1ccccc1__nvueij1hxgfcj OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 9.6254 1.3832 22.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 0.9264 22.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0515 1.9295 23.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9574 3.2773 22.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8876 4.2521 22.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0425 4.0423 23.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6328 5.4652 21.9119 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5149 6.5616 21.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3039 -0.4748 22.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4546 -1.4567 22.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7243 -0.8984 22.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2162 -1.6478 24.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6177 -2.8543 24.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0022 -3.4891 25.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0186 -2.9470 26.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6858 -1.8046 25.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2999 -1.1729 24.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -69.98930476,67.95766530 > -69.32484876,67.03636960,-164.22505086,70.71814132,132.70778222,59.04793401 12.56581772,0.83396706,23.39705694,1.62552973,-0.52929758,-0.32627840 > CC(CNC(N)=NO)N(C)Cc1ccccc1 > 4.62292e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406143/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.6763 > -21.6376 > 1 > -2.69274 > 0 > 5 > -22.8822 > -1.2728 > -1.60481 > -0.776533 > 7.04364 > 0 > 0 > 0 > 0 > -1.21654 > 2.89595 > -0.0944003 > > 0 > -4.43393 > 0 > 0.824197 > -1.11211 > 0.00590525 > -1.09437 > -0.26082 > 17 > -1.62802 > receptor > 0.999986 > 0.25975975975975973 > 0 > 0.51951951951951947 > dataset_14281034.dat > 4 > 2.8397070385375565 > 0.10742721099621828 > 5.5719868660788947 $$$$ N=C(N)Nc1ccc(S(N)(=O)=O)cc1__13smtkpvacrk9 OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 12.6291 6.0270 23.3545 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9153 4.7612 23.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1933 4.3689 23.0588 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9210 3.9311 22.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9461 2.5260 22.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9793 1.6856 22.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0679 0.3023 22.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1342 -0.2408 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2325 -2.0004 23.4094 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7045 -2.1197 25.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8999 -2.5473 23.3264 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3355 -2.4880 22.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 0.5899 23.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0142 1.9753 23.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -70.61982741,173.95212121 > -170.70210564,-138.34601476,-64.90898319,12.37537776,0.89557606,23.23660191 1.47406803,-0.40503964,-0.10266581 > N=C(N)Nc1ccc(S(N)(=O)=O)cc1 > 3.55632e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405945/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.317 > -15.8311 > 1 > -1.89106 > 0.00147145 > 3 > -17.8088 > -1.13079 > -0.410499 > -4.67918 > 6.15908 > 0 > 0 > 0 > 0 > 1.92909 > -0.938872 > -0.0293214 > > 0 > -4.07543 > 0 > 0.757619 > -1.1269 > -0.622775 > -0.291102 > 14 > -1.45121 > receptor > 0.998533 > 0.36487551902706256 > 0.18062300742885928 > 0.54912803062526583 > dataset_14281034.dat > 5 > 3.2442227073262586 > 0.95181570328488552 > 5.5366297113676319 $$$$ N=C(N)CCn1ccc2cc(F)ccc21__ygkcbv1d1kyu6 OpenBabel03232010313D 15 16 0 0 0 0 0 0 0 0999 V2000 14.4857 4.3664 22.7831 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2568 4.3681 22.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6388 5.4810 21.9795 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5567 3.0709 22.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4373 2.2573 23.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9114 0.9107 23.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8181 0.5744 22.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5909 -0.7731 22.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6261 -1.2961 23.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9387 -2.5929 23.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0851 -2.7810 24.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3934 -4.0142 25.0907 F 0 0 0 0 0 0 0 0 0 0 0 0 13.9202 -1.7227 24.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6243 -0.4233 24.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4610 -0.2276 23.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 3 1 M END > -70.71381566,69.66272047 > 58.85708766,-172.75820911,-45.41346373,12.63280700,0.51594085,23.43656430 -1.53356151,0.45290749,2.82826291 > N=C(N)CCn1ccc2cc(F)ccc21 > 2.9456e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406112/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.9473 > -20.0678 > 1 > -2.87123 > 0 > 3 > -18.7057 > -1.33785 > 0.566143 > -0.01241 > 3.7345 > 0 > 0 > 0 > 0 > 0.572348 > -0.804958 > 0.0377429 > > 0 > -4.44567 > 0 > 1.03614 > -1.12741 > -1.13053 > -0.296378 > 15 > -1.59649 > receptor > 0.996041 > 0.31019521906286629 > 0.13663966188892859 > 0.48375077623680396 > dataset_14281034.dat > 2 > 3.2031777380903526 > 1.2774222051280326 > 5.1289332710526736 $$$$ CN(CCN)c1ccc(S(N)(=O)=O)cc1__2nz8845zg9kgk OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 10.1399 1.8784 22.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4598 2.0045 22.7431 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3664 2.9757 22.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0142 3.8732 23.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3734 4.2935 22.7214 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9712 0.8669 23.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1532 0.0043 24.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6645 -1.1008 24.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0280 -1.3651 24.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7032 -2.7256 25.7071 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1685 -2.0932 26.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9054 -2.9318 26.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0175 -3.7900 24.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8756 -0.5298 24.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3462 0.5594 23.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 5 1 M END > -70.03530589,-58.21084246 > 133.88625194,-39.95302669,149.10074917,-85.00389206,-143.07442141,154.75606945 12.94221149,-0.10044275,24.21923720,1.77430865,-0.26710287,-0.44707269 > CN(CCN)c1ccc(S(N)(=O)=O)cc1 > 2.64741e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405961/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7315 > -19.3462 > 1 > -2.36191 > 0.0140053 > 5 > -21.7857 > -1.28975 > 0.767538 > 1.38799 > 6.73025 > 0.134615 > -0.134615 > 0 > 0 > -0.384146 > 1.01848 > 0.0511692 > > 0 > -2.15283 > 0 > 0.539422 > -1.1132 > 0.358193 > -0.428626 > -0.143522 > 15 > -1.3821 > receptor > 0.994042 > 0.2483995477757221 > 0.062512196712306595 > 0.43428689883913763 > dataset_14281034.dat > 2 > 2.6640441555581331 > 0.57833891892714218 > 4.7497493921891243 $$$$ CC(CS(=O)(=O)N(C)CC(=N)N)c1ccccc1__d3vlkofs40iz5 OpenBabel03232010313D 18 18 0 0 0 0 0 0 0 0999 V2000 13.9968 -2.1023 21.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6441 -1.1145 22.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3652 -0.3128 22.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0822 0.9790 23.5150 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9174 0.6533 24.3084 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3244 1.3502 24.1585 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6486 2.3753 22.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2604 2.4552 22.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0045 3.6490 23.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9546 4.5295 22.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4516 5.3840 21.7134 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2518 4.4294 22.7954 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4973 -1.8334 23.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1884 -1.3674 25.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0463 -2.0063 26.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2112 -3.1144 26.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 -3.5876 25.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6607 -2.9530 24.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 12 1 M END > -71.40025466,171.18132013 > -172.81488691,128.95070170,-112.01608007,77.93984352,120.65939519,86.88447023 12.70892984,0.57226840,23.52494257,1.28202477,1.10728753,3.06730447 > CC(CS(=O)(=O)N(C)CC(=N)N)c1ccccc1 > 4.62292e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406143/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.8324 > -17.5921 > 1 > -2.23427 > 0 > 6 > -21.3956 > -0.977339 > 0.791358 > 4.49715 > 3.70665 > -0.0248999 > -0.0350619 > 0 > 0 > -1.37256 > -0.102511 > 0.0439643 > > 0 > -4.03168 > 0 > 1.03371 > -1.12681 > -0.717393 > -0.223982 > 18 > -1.15736 > receptor > 0.992038 > 0.38568750086933107 > 0.29240968053343186 > 0.47896532120523028 > dataset_14281034.dat > 6 > 3.200567544898989 > 0.53175477198353982 > 5.8693803178144393 $$$$ CCNC(=N)NCc1ccc(S(N)(=O)=O)cc1__cbkvbysvvr13q OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 12.4505 6.8003 26.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0108 6.4564 24.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8310 5.3709 24.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3587 4.3714 23.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1783 4.5034 22.7940 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0804 3.2487 23.3009 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6232 2.0574 22.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0730 0.8613 23.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7878 -0.1717 22.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1638 -1.3019 23.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8183 -1.3994 24.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2860 -2.8983 25.7111 S 0 0 0 0 0 0 0 0 0 0 0 0 15.6208 -2.5304 26.4807 N 0 5 0 0 0 0 0 0 0 0 0 0 13.1331 -3.1225 26.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4378 -3.8524 24.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1009 -0.3903 25.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7247 0.7383 24.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 5 1 13 -1 M END > -71.08043251,-60.95942815 > 141.32143710,-140.94538456,-127.92709807,97.97625516,-53.29241495,13.29466190 0.82908679,24.54368024,-2.65261186,1.29800953,-2.23165496 > CCNC(=N)NCc1ccc(S(N)(=O)=O)cc1 > 3.52642e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405949/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.8653 > -14.4124 > 1 > -1.89288 > 0 > 5 > -18.3766 > -0.84779 > -0.30535 > -0.826834 > 7.00723 > 0 > 0 > 0 > 0 > 0.108067 > -1.09877 > -0.0179617 > > 0 > -2.14749 > 0 > 0.631726 > -1.12709 > 0.358193 > -0.422226 > -0.126323 > 17 > -0.992074 > receptor > 0.998823 > 0.35931434579628935 > 0.11127336438868461 > 0.60735532720389407 > dataset_14281034.dat > 13 > 2.309990810488316 > 0.54858667730248101 > 4.0713949436741501 $$$$ CC(O)(CN)COCc1ccccc1__ndnjq0mmclyyg OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 11.2476 5.6042 22.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0745 4.3460 22.6077 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6414 4.4986 21.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2644 4.2116 23.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5335 4.4638 22.8334 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1977 3.0812 22.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0502 1.9410 22.6613 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3519 0.7244 22.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3630 -0.3584 23.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8573 -1.1489 22.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8138 -2.1358 22.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2873 -2.3495 23.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8037 -1.5725 24.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8474 -0.5831 24.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 5 1 M END > -71.03395536,69.04440925 > -161.57946720,-109.64702966,-169.78846335,-127.54404102,171.18147790,-166.17713868 -89.79097538,12.74635703,1.66097720,22.97176929,1.73046852,-0.21970459,-0.11083566 > CC(O)(CN)COCc1ccccc1 > 1.48374e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406162/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.3936 > -18.1675 > 1 > -2.00772 > 0 > 5 > -21.7412 > -1.29768 > 6.22277 > 10.7282 > 1.62218 > 0.111785 > -0.201225 > 0 > 0 > 0.478604 > 0.105283 > 0.444484 > > 0 > -4.44887 > 0 > 1.01442 > -1.12713 > -1.12385 > -0.317777 > 14 > -1.17097 > receptor > 0.997419 > 0.31800724636897626 > 0.022322561197610263 > 0.61369193154034229 > dataset_14281034.dat > 13 > 2.826362098643223 > 0.52920779985711897 > 5.1235163974293254 $$$$ CCN/C(=N/N)NCc1cnccc1C__3b0lmy1mif6kz OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 7.7895 2.3285 22.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1253 1.6247 22.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 2.4865 21.9864 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5573 2.3832 22.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0689 1.1982 22.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3067 0.9682 23.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2365 -0.4051 24.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0181 -0.5175 25.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8968 -1.6840 26.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0237 -2.8113 25.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 -2.8129 23.9389 C 0 5 0 0 0 0 0 0 0 0 0 0 13.3372 -1.5942 23.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5709 -1.6108 21.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2950 3.5454 22.0975 N 0 3 0 0 0 0 0 0 0 0 0 0 13.6838 3.5866 22.1848 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 11 -1 14 1 M END > -70.36035218,68.65806678 > 150.10744358,161.55526195,-106.47412663,170.68051561,12.11146435,0.57285083 23.23429684,2.05659420,0.03108825,-0.47083119 > CCN/C(=N/N)NCc1cnccc1C > 1.39609e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406074/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7159 > -16.7312 > 1 > -1.85663 > 0 > 4 > -19.8186 > -1.11541 > 0.472521 > -0.0588554 > 5.57816 > 0 > 0 > 0 > 0 > 0.501949 > -1.32466 > 0.0315014 > > 0 > -4.45721 > 0 > 0.914763 > -1.12084 > 0.00133779 > -1.11042 > -0.297147 > 15 > -1.38106 > receptor > 0.996393 > 0.31054627954444675 > 0.091137550800946529 > 0.52995500828794695 > dataset_14281034.dat > 12 > 2.6764701547161431 > 0.28500561055591656 > 5.0679346988763703 $$$$ C[C@H](NC(N)=NCc1ccccc1)c1ccncc1__rx21x9a6bgbig OpenBabel03232010313D 19 20 0 0 0 0 0 0 0 0999 V2000 11.2148 1.9954 22.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3230 1.9322 23.5562 C 0 0 2 0 0 0 0 0 0 0 0 0 13.4451 2.8007 23.1499 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5218 4.1498 23.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4566 4.7610 22.4992 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7023 4.8650 24.0457 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7247 6.3333 24.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1443 6.7108 25.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8340 6.4495 26.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2752 6.7871 27.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0276 7.4034 27.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3407 7.6944 26.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8967 7.3520 25.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8205 0.5063 23.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3034 -0.2156 22.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8223 -1.4988 22.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8586 -2.0430 24.0352 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4162 -1.3920 25.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8889 -0.1068 24.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 2 6 1 17 1 M END > -70.63303838,171.21917691 > 56.17265712,77.99604083,-155.73929854,70.57518996,12.66171875,3.36509787 24.52207076,-0.92025293,1.23835363,-0.27354107 > C[C@H](NC(N)=NCc1ccccc1)c1ccncc1 > 1.56525e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405676/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0587 > -20.2825 > 1 > -1.00706 > 0 > 4 > -26.2585 > -1.0675 > 1.28908 > 0.855314 > 5.98808 > 0 > 0 > 0 > 0 > 0.861423 > -1.82693 > 0.0678463 > > 0 > -4.06533 > 0 > 0.951704 > -1.12721 > -0.708671 > -0.213965 > 19 > -1.21362 > receptor > 0.993332 > 0.34784580713232244 > 0.074619024882196447 > 0.62107258938244847 > dataset_14281034.dat > 13 > 2.5302843825845671 > 0.45146181914860639 > 4.6091069460205274 $$$$ C[C@H](N)C(O)c1ccccc1__n5o7owt4mtjgk OpenBabel03232010313D 11 11 0 0 0 0 0 0 0 0999 V2000 12.7854 4.2883 20.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2912 4.9988 22.1733 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7650 4.7405 22.3180 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6119 4.5582 23.4948 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5742 4.7693 24.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3163 5.2718 23.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3170 6.3962 24.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1187 7.0075 24.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9089 6.5080 24.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8960 5.4145 23.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0934 4.8039 23.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M CHG 1 3 1 M END > -70.73832261,66.17720175 > 151.96332699,-74.76541941,-68.85781942,-96.09303063,11.77127758,5.29205292 23.44255240,0.50499949,0.13585485,-2.00086360 > C[C@H](N)C(O)c1ccccc1 > 2.99271e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406160/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.2919 > -18.6514 > 1 > -3.3252 > 0 > 2 > -14.7458 > -1.69559 > 0.784858 > -1.41404 > 5.12732 > 0.157146 > -0.157146 > 0 > 0 > 0.957579 > -0.424381 > 0.0713508 > > 0 > -4.42529 > 0 > 0.777055 > -1.12739 > 0.0176026 > -1.06871 > -0.402299 > 11 > -2.02653 > receptor > 0.991163 > 0.20539898111107682 > 0.0064219492561892605 > 0.40437601296596437 > dataset_14281034.dat > 13 > 0.74771118979234019 > 0.016126788785799328 > 1.4792955907988812 $$$$ C#CCC(N)C(C)(O)COCc1ccccc1__xy7cbwpafsaxv OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 10.6515 6.7317 24.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6762 5.9441 24.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8710 5.0258 24.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0631 4.7293 22.9919 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5269 4.5507 22.6756 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2907 3.4720 22.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7819 3.6170 22.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5552 3.3872 21.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8032 2.1722 23.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1886 1.0410 22.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5304 0.1840 23.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5843 -0.6791 24.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3275 -1.5908 23.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3217 -2.3709 23.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5841 -2.2593 25.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8548 -1.3582 26.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 -0.5781 25.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 5 1 M END > -70.14630056,-56.09125751 > -23.49960698,147.46705009,74.19848641,59.59261157,-59.63029381,-171.25857571 -125.88025320,-80.23209871,-63.43555287,12.74336597,1.95542059,23.65359098 2.88506399,1.35376799,-1.47860715 > C#CCC(N)C(C)(O)COCc1ccccc1 > 4.52953e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406134/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.5129 > -19.5999 > 1 > -2.24264 > 0 > 7 > -24.375 > -1.15294 > 4.21927 > 4.29978 > 8.78424 > 0.753051 > -0.753282 > 0 > 0 > -0.490995 > 1.12847 > 0.248192 > > 0 > -2.13225 > 0 > 0.608687 > -1.11581 > 0.358193 > -0.433794 > -0.125427 > 17 > -1.03017 > receptor > 0.990751 > 0.34143593305688003 > 0.0043389642798873154 > 0.67853290183387271 > dataset_14281034.dat > 13 > 2.567067328438088 > 0.13222741392335285 > 5.0019072429528233 $$$$ Cc1ccncc1CNC(C)C/C(N)=N/O__67jpnbzfu1obv OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 11.1226 -2.6641 23.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2997 -2.4318 24.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5759 -3.3605 25.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6531 -3.1397 26.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4684 -2.0707 26.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1752 -1.1760 25.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 -1.2925 24.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8974 -0.2034 23.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3402 1.0076 23.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1841 2.1582 22.9485 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8303 2.1871 22.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4841 3.5114 23.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0827 4.5419 22.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2728 5.2185 21.9199 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4054 4.6454 22.7652 N 0 3 0 0 0 0 0 0 0 0 0 0 15.1148 5.5328 21.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -70.79096648,172.05755234 > 106.08965027,176.01511797,89.03773475,147.59344550,80.73902953,101.80851315 12.95045155,0.94814998,23.69416516,1.62697271,0.45286203,2.76162991 > Cc1ccncc1CNC(C)C/C(N)=N/O > 3.14344e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406100/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9454 > -19.94 > 1 > -2.20495 > 0 > 5 > -22.8432 > -1.24625 > 1.06757 > 0.220576 > 5.86802 > 0.89298 > -0.89298 > 0 > 0 > -2.07885 > 0.792775 > 0.0667234 > > 0 > -4.07302 > 0 > 0.901256 > -1.12734 > -0.690677 > -0.254564 > 16 > -1.43409 > receptor > 0.999945 > 0.28034147520949626 > 0.066296256032298162 > 0.49438669438669436 > dataset_14281034.dat > 2 > 2.574265888906083 > 0.29441147671296669 > 4.854120301099198 $$$$ Cc1ccncc1NC(=O)C(C)/C(N)=N/O__5y2k29m1hxbkd OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 13.8477 -2.0596 22.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7395 -1.6334 23.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3769 -2.4449 24.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2897 -2.1196 25.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5900 -1.0703 26.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9861 -0.2972 25.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0378 -0.4985 23.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4074 0.3996 23.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3462 1.7678 23.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9249 2.3474 24.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5908 2.6432 22.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0769 2.6784 22.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1527 4.0735 22.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6816 4.6079 21.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0718 4.7283 23.3781 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5520 6.0260 23.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -70.59448155,68.79981204 > -143.89848784,81.17187930,119.84613549,-90.85696524,12.76895113,1.34539445 23.51128847,0.59232054,1.25370878,-2.49468401 > Cc1ccncc1NC(=O)C(C)/C(N)=N/O > 2.04653e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406063/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.8505 > -15.4077 > 1 > -0.503115 > 0 > 3 > -22.0971 > -0.962982 > -3.97484 > -1.06961 > 6.97721 > 0.191004 > -0.191004 > 0 > 0 > -4.08945 > 3.12271 > -0.248428 > > 0 > -4.46791 > 0 > 0.949443 > -1.12631 > 0.000415822 > -1.11525 > -0.279244 > 16 > -1.49065 > receptor > 0.999764 > 0.34024181850755131 > 0.078872898760069046 > 0.60161073825503353 > dataset_14281034.dat > 13 > 2.5797459549043231 > 0.38964481840642357 > 4.7698470914022231 $$$$ Cc1ccncc1CNC(N)=NN__sg47824uqfb17 OpenBabel03232010313D 13 13 0 0 0 0 0 0 0 0999 V2000 13.4825 -1.5356 21.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2503 -1.4980 23.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7285 -2.5592 23.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5169 -2.5393 25.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8576 -1.5499 25.9236 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4225 -0.5265 25.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 -0.4341 23.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0624 0.7768 23.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9261 1.9232 23.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9349 3.0630 22.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1025 3.2513 21.5939 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8276 4.0596 22.9622 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8832 5.2345 22.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -70.56028628,-59.21183040 > -106.31690954,163.11748693,61.19713745,13.05471969,0.73971753,23.38130289 2.78441863,1.56147218,1.59412218 > Cc1ccncc1CNC(N)=NN > 3.71115e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406069/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0083 > -17.8331 > 1 > -1.56938 > 0 > 3 > -20.8972 > -1.37178 > 0.00120917 > -0.0220276 > 3.73135 > -0.00197375 > -0.0181745 > 0 > 0 > 0.0189337 > -0.987015 > 9.3013e-05 > > 0 > -2.17638 > 0 > 0.577643 > -1.12551 > 0.358193 > -0.429426 > -0.167414 > 13 > -1.5391 > receptor > 0.999602 > 0.27577367248693857 > 0.13194507224660448 > 0.41960227272727268 > dataset_14281034.dat > 6 > 2.4700448415780918 > 0.3674141708237646 > 4.5726755123324194 $$$$ CCC(C)(CO)N=C(N)NCc1ccccc1__x3cdaj40lvjav OpenBabel03232010313D 17 17 0 0 0 0 0 0 0 0999 V2000 12.6481 6.3868 24.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2771 4.9454 24.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7816 4.7150 23.1683 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6364 5.6987 22.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9616 4.8871 22.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7003 4.1219 20.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2757 3.2835 23.0792 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9672 2.1243 23.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2868 2.0967 23.4413 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2916 0.9596 23.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9251 -0.2801 22.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6899 -1.0036 23.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6472 -1.9853 23.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3784 -2.5833 24.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1709 -2.2003 25.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2337 -1.2164 26.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5012 -0.6197 25.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -70.93908994,172.21045167 > -52.84135059,153.85309898,-64.46024476,64.89738782,80.44061188,-162.49956031 12.52179104,1.86777080,23.62317450,-2.29143582,1.26008760,-2.65227032 > CCC(C)(CO)N=C(N)NCc1ccccc1 > 2.88703e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406123/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.2875 > -12.5987 > 1 > -0.135915 > 0 > 5 > -22.5366 > -0.741101 > 0.379792 > -0.597039 > 7.88591 > -0.0842154 > -0.054701 > 0 > 0 > 0.964644 > 0.748208 > 0.0223407 > > 0 > -4.06863 > 0 > 0.904882 > -1.12721 > -0.688551 > -0.239331 > 17 > -0.958091 > receptor > 0.992475 > 0.3581255854000116 > 0.0061455083779153319 > 0.71010566242210782 > dataset_14281034.dat > 13 > 2.7915920144767212 > 0.26681159619287692 > 5.3163724327605646 $$$$ CC(C/C(N)=N/O)NC(C)c1ccccc1__kzd0n2icpcw05 OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 9.8142 0.4031 22.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1505 1.1177 22.2986 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9687 2.6249 22.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2211 3.4420 22.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6618 3.7849 21.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7761 3.7674 23.6396 N 0 3 0 0 0 0 0 0 0 0 0 0 13.9293 4.5394 23.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1845 0.4594 23.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3952 -0.9976 22.9013 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3147 -1.3172 21.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0267 -1.6006 24.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6245 -2.8670 24.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2149 -3.4392 25.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2111 -2.7575 26.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6277 -1.5018 25.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0424 -0.9314 24.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 6 1 M END > -70.87242402,-59.39820365 > 173.49509031,59.71977656,79.48861350,-96.74069693,82.60631579,140.49994454 12.68914492,0.43944900,23.57208067,1.82110377,-0.74928431,-0.24676006 > CC(C/C(N)=N/O)NC(C)c1ccccc1 > 2.26116e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406182/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.6109 > -16.5005 > 1 > -1.32944 > 0.0452563 > 5 > -22.6067 > -1.03128 > -0.940923 > -3.57886 > 6.4291 > 0.460261 > -0.949328 > 0 > 0 > -0.71638 > 0.756525 > -0.0588077 > > 0 > -2.16949 > 0 > 0.607687 > -1.12727 > 0.358193 > -0.431577 > -0.135593 > 16 > -1.22568 > receptor > 0.999981 > 0.2652324618807077 > 0.015297138526516164 > 0.51516778523489926 > dataset_14281034.dat > 13 > 2.8254984273748271 > 0.16203922836154355 > 5.4889576263881112 $$$$ C[C@H](NCC/C(N)=N/O)c1cccc(Br)c1__toehqcs3z7e4p OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 12.4323 -1.1346 22.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2234 -0.4560 23.4647 C 0 0 2 0 0 0 0 0 0 0 0 0 12.6947 0.9594 23.4955 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8089 1.8458 22.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5181 3.1442 22.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2805 4.2784 23.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1883 5.0045 23.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2162 4.4598 24.1896 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1530 5.4839 25.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9296 -1.2442 24.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1928 -2.0447 25.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8375 -2.7811 26.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2248 -2.7271 26.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9615 -1.9389 25.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8442 -1.8556 25.8638 Br 0 0 0 0 0 0 0 0 0 0 0 0 14.3263 -1.2054 24.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 8 1 M END > -70.77636455,-57.15807692 > -104.78590506,71.71812587,-159.32534180,-94.36191790,-85.37017244,92.04066068 13.94481190,0.18284755,24.64436283,2.14344208,-0.48667878,-0.08646587 > C[C@H](NCC/C(N)=N/O)c1cccc(Br)c1 > 1.6996e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405539/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.3357 > -19.65 > 1 > -2.15042 > 0 > 5 > -22.7386 > -1.22812 > 0.477942 > 0.414084 > 5.92889 > 0.821532 > -0.892205 > 0 > 0 > -2.52231 > 1.75913 > 0.0298714 > > 0 > -2.16364 > 0 > 0.635558 > -1.12736 > 0.358193 > -0.439371 > -0.135227 > 16 > -1.33348 > receptor > 0.999912 > 0.30868796736561216 > 0.096839299024309974 > 0.52053663570691433 > dataset_14281034.dat > 2 > 2.5716278339053482 > 0.20870259238901576 > 4.9345530754216806 $$$$ NN=C(N)Nc1cccc(S(N)(=O)=O)c1__o8orwltzcrbfg OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 9.0892 -0.8813 24.9051 N 0 5 0 0 0 0 0 0 0 0 0 0 10.4632 -1.1468 25.6472 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8802 -0.0637 26.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6290 -2.4893 26.1807 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7419 -1.0439 24.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6834 -2.0466 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8054 -1.7664 23.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0183 -0.4652 22.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0756 0.5477 23.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4063 1.8916 22.9256 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5841 2.9893 22.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2209 2.9221 22.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2049 4.2028 22.3268 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4434 5.3248 21.9988 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8874 0.2036 23.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 2 1 -1 13 1 M END > -70.76601679,67.90350525 > -61.40553999,-127.93071401,154.20014157,-168.19232308,11.89175447,0.48188228 24.00835288,1.91853797,-0.53031063,2.78475794 > NN=C(N)Nc1cccc(S(N)(=O)=O)c1 > 1.63447e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406019/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.6753 > -16.7844 > 1 > -2.25781 > 0 > 4 > -18.5079 > -1.11896 > 0.564483 > 1.04218 > 4.47633 > 0 > 0 > 0 > 0 > 0.0433924 > -0.521849 > 0.0376322 > > 0 > -4.45538 > 0 > 0.895813 > -1.12737 > 0.00625925 > -1.10154 > -0.297025 > 15 > -1.37835 > receptor > 0.999842 > 0.32735673809323418 > 0.20530227695551431 > 0.44941119923095407 > dataset_14281034.dat > 8 > 3.3043238918424787 > 0.86180009856700646 > 5.7468476851179524 $$$$ CN(C/C(N)=N/O)C(=O)c1ccccc1Br__ep5wjpi7h876y OpenBabel03232010313D 16 16 0 0 0 0 0 0 0 0999 V2000 10.5387 1.5098 22.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3406 2.9851 22.4177 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4958 3.6396 23.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5542 4.5044 22.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2010 5.4988 21.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8268 4.2012 22.7293 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8402 4.9671 22.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0896 3.3137 23.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9268 2.6997 24.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2239 4.4639 22.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8532 5.7247 22.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 6.8574 22.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8902 6.7459 21.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 5.5115 21.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8980 4.3693 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 2.7634 22.2439 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 2 1 6 1 M END > -70.77517137,173.70055676 > 104.61592013,53.13509870,50.83821319,90.51758511,-55.24237025,8.94789271 3.96667947,22.41860174,-0.12905951,0.05146544,2.96770714 > CN(C/C(N)=N/O)C(=O)c1ccccc1Br > 3.83812e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405531/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1163 > -19.4559 > 1 > -4.10986 > 0 > 4 > -14.8824 > -1.21599 > -0.590687 > 11.1286 > 4.49991 > 0.317827 > -0.317827 > 0 > 0 > -7.23561 > 5.84516 > -0.0369179 > > 0 > -4.06974 > 0 > 0.788078 > -1.12736 > -0.63076 > -0.254359 > 16 > -1.50727 > receptor > 0.999594 > 0.21267089756137095 > 0.00076230516072346873 > 0.42457948996201844 > dataset_14281034.dat > 13 > 1.3652554957907093 > 0.17638307678537782 > 2.5541279147960405 $$$$ C[C@H](N)C(O)c1ccc(S(N)(=O)=O)cc1__s1j33rxs05vg3 OpenBabel03232010313D 15 15 0 0 0 0 0 0 0 0999 V2000 12.2829 5.4994 23.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8692 4.0976 23.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2317 4.1380 22.6708 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0318 3.0393 22.5382 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3658 3.1822 21.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2502 1.6275 23.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 0.8870 23.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3452 -0.3660 24.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6342 -0.8935 24.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8863 -2.4328 25.0147 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7805 -2.3189 26.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4248 -3.5016 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1964 -2.4241 25.6166 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7305 -0.1833 23.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5369 1.0661 23.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 3 1 M END > -70.69025672,67.55431583 > 82.00261275,-82.86168184,-65.55049911,121.42338610,-36.70559036,-52.64097740 12.69428586,0.51419849,23.81058932,1.56706469,-0.14826301,-0.36894726 > C[C@H](N)C(O)c1ccc(S(N)(=O)=O)cc1 > 2.15303e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405962/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1394 > -17.4829 > 1 > -2.0541 > 0 > 4 > -19.899 > -1.16553 > -2.20278 > -4.44608 > 9.28247 > 0.0899157 > -0.124684 > 0 > 0 > -0.285457 > -1.04985 > -0.146852 > > 0 > -4.45373 > 0 > 0.862567 > -1.12743 > 0.00854438 > -1.09446 > -0.296915 > 15 > -1.6093 > receptor > 0.998248 > 0.36270441280222016 > 0.19407480285366474 > 0.53133402275077557 > dataset_14281034.dat > 2 > 3.0132199812635934 > 1.0310229040155794 > 4.9954170585116069 $$$$ N=C(N)NCCCc1ccccc1Br__i8yfrxwma5kwv OpenBabel03232010313D 14 14 0 0 0 0 0 0 0 0999 V2000 14.3277 5.9121 22.2373 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3471 5.0309 22.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1393 5.2778 21.9447 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5976 3.9292 23.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5950 2.8955 23.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1396 1.5034 23.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2240 0.4223 23.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0219 -0.7257 24.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1108 -0.8461 25.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8035 -1.9059 26.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4186 -2.8628 25.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3424 -2.7612 24.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6463 -1.7019 23.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5811 -1.6605 21.6387 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 3 1 M END > -70.86477047,69.41149372 > 131.43059718,168.15951114,-141.56200296,106.02024099,13.42419924,0.37427085 23.10462685,-3.11258670,-1.49583328,1.44737534 > N=C(N)NCCCc1ccccc1Br > 3.24133e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405516/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.9082 > -21.3839 > 1 > -1.6082 > 0 > 4 > -25.316 > -1.52742 > 1.92211 > 4.40136 > 3.15752 > 0 > 0 > 0 > 0 > -0.27857 > -0.791751 > 0.137294 > > 0 > -4.44637 > 0 > 1.02893 > -1.12728 > -1.12809 > -0.317598 > 14 > -1.70773 > receptor > 0.997168 > 0.33310256143511324 > 0.14226679449586888 > 0.52393832837435761 > dataset_14281034.dat > 13 > 2.6024061388573241 > 0.67273307503178792 > 4.5320792026828611 $$$$ NC(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)=NO__abuxw39yj027h OpenBabel03232010323D 18 18 0 0 0 0 0 0 0 0999 V2000 11.1143 -4.0535 27.1890 N 0 5 0 0 0 0 0 0 0 0 0 0 11.1061 -4.1532 25.6018 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0936 -5.0807 25.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7659 -4.2944 25.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6693 -2.5473 24.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5287 -2.2516 23.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9833 -1.0185 23.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5601 -0.0506 23.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0157 1.1154 23.4584 N 0 5 0 0 0 0 0 0 0 0 0 0 12.1024 1.8685 22.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9130 1.6375 22.6152 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7029 3.1834 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3583 4.2865 23.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2113 4.9348 23.2297 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2771 4.5347 24.2926 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1239 5.5416 25.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6856 -0.3867 25.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2410 -1.6180 25.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 3 1 -1 9 -1 15 1 M END > -69.00162161,172.75957580 > -179.61014353,-168.10511467,60.64011202,-4.36468287,-100.14288596,-85.00210623 -68.19632415,11.88702144,-0.14976892,24.40038779,-2.00024962,-1.21123464 -0.62549149 > NC(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)=NO > 1.96502e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405957/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.1253 > -17.1377 > 1 > -2.15351 > 0 > 6 > -21.2158 > -0.952097 > -6.99304 > -5.98786 > 15.1989 > -0.104529 > -0.0539881 > 0 > 0 > -3.64371 > 1.85105 > -0.388502 > > 0 > -3.99449 > 0 > 0.683585 > -1.08855 > -0.635205 > -0.221916 > 18 > -1.56252 > receptor > 0.999938 > 0.32498510982156875 > 0.12536310632634684 > 0.52460711331679066 > dataset_14281034.dat > 2 > 2.9865754425082054 > 0.49952043326752732 > 5.4736304517488836 $$$$ CC(NC(=O)C/C(N)=N/O)c1ccccc1__l3nhjfnch4pun OpenBabel03232010323D 16 16 0 0 0 0 0 0 0 0999 V2000 10.6985 -1.4019 22.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8901 -0.5047 22.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4723 0.8881 22.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4034 1.8754 22.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5981 1.6364 23.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8771 3.2867 22.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9242 4.3360 22.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1327 4.2216 23.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5352 5.3396 21.8263 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3813 6.3913 21.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6254 -1.0017 23.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1590 -0.6311 24.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8725 -0.9689 26.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0559 -1.6935 26.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5157 -2.0985 24.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8037 -1.7607 23.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 9 1 M END > -70.37179604,69.74812708 > -175.85356565,-84.49580548,-158.76547998,-40.22626430,-63.30955481,12.80911182 1.27984206,23.32189731,1.57291971,0.71229162,2.79436149 > CC(NC(=O)C/C(N)=N/O)c1ccccc1 > 3.29581e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406145/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.4082 > -20.6448 > 1 > -2.33592 > 0 > 4 > -22.1027 > -1.2903 > -2.32828 > -2.63617 > 7.89277 > 0.287648 > -0.287648 > 0 > 0 > -1.9882 > 0.925983 > -0.145518 > > 0 > -4.43505 > 0 > 1.01008 > -1.12111 > -1.12832 > -0.277191 > 16 > -1.71301 > receptor > 0.999910 > 0.29760726384982855 > 0.062673344874920364 > 0.53254118282473673 > dataset_14281034.dat > 13 > 2.9488362911567192 > 0.45372912307686314 > 5.4439434592365767 $$$$ NC(N)=NCc1ccc(S(N)(=O)=O)cc1__ifkmbumry9nvk OpenBabel03232010323D 15 15 0 0 0 0 0 0 0 0999 V2000 13.7885 -2.5118 25.7070 N 0 5 0 0 0 0 0 0 0 0 0 0 13.2972 -2.6565 24.2062 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3624 -2.9510 23.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0816 -3.4443 24.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7425 -1.0120 23.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5576 0.0981 23.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1245 1.3527 23.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8733 1.5007 22.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4148 2.8557 22.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5764 3.6143 21.9562 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3875 4.3005 22.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1951 4.3482 24.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4281 4.9696 22.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0714 0.3673 22.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5044 -0.8894 23.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 1 -1 10 1 M END > -70.34682709,173.63380479 > 44.89070818,49.95366469,34.83386411,-84.09833092,12.91210682,0.39059313,23.43702198 -1.56157657,-0.43275712,-0.21042650 > NC(N)=NCc1ccc(S(N)(=O)=O)cc1 > 2.84034e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405965/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3117 > -19.1699 > 1 > -1.54671 > 0 > 4 > -23.3111 > -1.27799 > -0.0788844 > 0.0139345 > 4.39327 > 0 > 0 > 0 > 0 > -0.0858517 > -1.002 > -0.00525896 > > 0 > -4.06291 > 0 > 0.749725 > -1.12052 > -0.627988 > -0.27086 > 15 > -1.55411 > receptor > 0.999794 > 0.35808179713225907 > 0.22123710844964961 > 0.49492648581486853 > dataset_14281034.dat > 2 > 3.1870398276973764 > 1.3592171044119272 > 5.0148625509828246 $$$$ N[C@@H](CO)Cc1ccc(S(N)(=O)=O)cc1__8v15hoh2j3kvl OpenBabel03232010323D 15 15 0 0 0 0 0 0 0 0999 V2000 13.8160 -2.6242 22.4882 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5211 -2.3329 23.5172 S 0 0 0 0 0 0 0 0 0 0 0 0 11.3728 -2.9951 22.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0088 -2.5985 24.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2906 -0.5867 23.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0194 -0.0929 23.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8483 1.2749 22.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9392 2.1573 22.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7702 3.6344 22.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6680 4.5126 23.4917 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0515 4.6076 22.9187 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1509 5.9443 23.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0435 6.5940 24.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 1.6447 23.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3814 0.2761 23.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 1 M END > -71.14116582,-58.52571928 > -168.91813094,128.72337513,146.13756680,82.76821960,-72.12870503,175.84399111 -177.27833874,12.52843220,1.03069776,23.35301187,-1.60578354,-0.22971902 0.01610571 > N[C@@H](CO)Cc1ccc(S(N)(=O)=O)cc1 > 2.54174e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405955/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.7337 > -17.4823 > 1 > -1.74521 > 0 > 5 > -21.9486 > -1.16549 > -2.09367 > -6.41328 > 11.0908 > 0.120422 > -0.165091 > 0 > 0 > 0.703534 > -1.51864 > -0.139578 > > 0 > -2.15771 > 0 > 0.64413 > -1.12703 > 0.358193 > -0.438827 > -0.143847 > 15 > -1.44891 > receptor > 0.998212 > 0.40025871732004636 > 0.19447563865416262 > 0.60604179598593011 > dataset_14281034.dat > 2 > 3.4912888755831997 > 1.1873426699773273 > 5.7952350811890732 $$$$ CC(C)(O)CCNC(=N)NCc1ccccc1__8oea0p60bu1zm OpenBabel03232010323D 17 17 0 0 0 0 0 0 0 0999 V2000 9.7681 6.6276 23.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8801 5.9978 23.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0510 6.7708 25.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5267 4.6494 24.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2066 5.9424 23.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1837 4.9648 22.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5999 3.6277 22.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7567 2.5959 22.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5326 2.5959 22.1298 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1913 1.5898 23.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 0.2322 23.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6538 -0.6007 24.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4801 -1.5059 23.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3618 -2.3182 24.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4177 -2.2394 25.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5923 -1.3543 26.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7088 -0.5376 25.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 9 1 M END > -70.92876498,174.26698318 > -55.91806773,-68.29211776,-89.44537772,103.64590818,166.62069348,-107.07632228 12.08049527,2.32358520,23.82266195,-2.92402753,1.22709259,-1.97608017 > CC(C)(O)CCNC(=N)NCc1ccccc1 > 1.88924e+07 > /data/dnb02/galaxy_db/job_working_directory/007/406/7406138/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.4307 > -12.4588 > 1 > -1.23602 > 0 > 5 > -18.6563 > -0.732869 > -0.906912 > 2.76325 > 5.40125 > -0.55 > 0 > 0 > 0 > -0.418539 > 0.581334 > -0.0533478 > > 0 > -4.06498 > 0 > 0.77093 > -1.12722 > -0.617896 > -0.239117 > 17 > -1.02533 > receptor > 0.997972 > 0.38143845797222387 > 0.055217800518341971 > 0.70765911542610571 > dataset_14281034.dat > 13 > 2.6865533590256865 > 0.35123340879508602 > 5.0218733092562857 $$$$ COC(=O)c1cccc(C[C@@H](N)CO)c1__6yq2k3ghlsmoc OpenBabel03232010323D 15 15 0 0 0 0 0 0 0 0999 V2000 13.3800 -2.9398 26.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5186 -2.0281 25.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1661 -1.0304 24.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3715 -0.8434 24.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2025 -0.1369 24.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8442 -0.4423 24.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9936 0.4080 23.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4984 1.5551 22.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 1.8673 22.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4079 3.0872 22.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1020 4.0545 23.1428 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5203 4.3159 22.7205 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4170 5.4194 23.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3379 5.9321 21.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7033 1.0232 23.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 12 1 M END > -70.91330885,68.76046478 > -0.31931195,-8.72099897,122.35083550,123.53379378,-77.67925920,-55.51289968 72.43501743,12.49983399,1.41518325,23.72673113,-1.56680499,-0.26973738,-0.40184302 > COC(=O)c1cccc(C[C@@H](N)CO)c1 > 2.92799e+07 > /data/dnb02/galaxy_db/job_working_directory/007/405/7405920/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.7517 > -19.4206 > 1 > -2.79687 > 0 > 5 > -20.3112 > -1.29471 > 1.12687 > -1.54029 > 9.46717 > 0.179239 > -0.179239 > 0 > 0 > 1.28761 > 0.833152 > 0.0751249 > > 0 > -4.45799 > 0 > 0.978266 > -1.12723 > 0.000671673 > -1.11789 > -0.2972 > 15 > -1.51678 > receptor > 0.991436 > 0.35834830169888754 > 0.21494004212478482 > 0.50175656127299029 > dataset_14281034.dat > 2 > 2.8324846237128503 > 0.80273660904528554 > 4.8622326383804131 $$$$ NS(=O)(=O)c1ccccc1CNO__9kwqg26emhu2r OpenBabel03232010323D 13 13 0 0 0 0 0 0 0 0999 V2000 7.9852 -2.6176 27.5403 N 0 5 0 0 0 0 0 0 0 0 0 0 9.5433 -2.5849 27.8101 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9583 -1.4508 28.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1421 -3.8559 28.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3049 -2.1683 26.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9623 -0.9358 26.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5658 -0.5724 24.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5040 -1.4299 23.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -2.6607 23.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2427 -3.0613 25.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6534 -4.4424 25.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3472 -5.4019 26.1239 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7418 -5.5314 25.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 1 -1 12 1 M END > -72.68340401,177.40596829,-61.72397427 > -169.82706584,113.67297479,-63.86517485,-54.50477440,-128.92696098,10.27913799 -2.90890548,26.34515536,3.07147153,-1.10420465,-3.11519817 > NS(=O)(=O)c1ccccc1CNO > 1.53944e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402495/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3719 > -6.39725 > 1 > -1.01296 > 0 > 4 > -12.3532 > -0.492096 > -2.6108 > 0.193281 > 3.27139 > -0.611964 > -0.563463 > 0 > 0 > -0.62676 > -1.11286 > -0.200831 > > 0 > -14.3638 > 0 > 0.8447 > -3.39148 > 0.616087 > -6.33558 > -1.10491 > 13 > -1.79784 > receptor > 0.999913 > 0.27708416675748476 > 0.018773310562565492 > 0.53539502295240404 > dataset_14281034.dat > 8 > 1.802111398121897 > 0.19038039979327698 > 3.4138423964505167 $$$$ CC(C)C(Oc1ccccc1)C(N)=NO__aa4aem4q4w7f7 OpenBabel03232010323D 15 15 0 0 0 0 0 0 0 0999 V2000 8.8438 -2.9264 28.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 -4.3400 28.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3770 -5.3353 28.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2187 -4.5836 26.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8429 -3.5111 25.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6314 -3.3894 24.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5701 -3.9396 23.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3962 -3.6456 22.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3018 -2.8203 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3903 -2.3010 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5524 -2.5814 23.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0202 -5.8430 26.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2854 -5.6675 25.9165 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3812 -7.0067 26.3587 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0022 -8.2199 26.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 1 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -72.58320738,67.87181202,-61.59447451 > 46.77538389,-164.82943384,-94.60818007,20.59288090,-35.23557918,9.55770497 -4.50139891,25.54955503,1.75042289,-1.35333306,2.28284298 > CC(C)C(Oc1ccccc1)C(N)=NO > 3.31957e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402944/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.3448 > -15.9998 > 1 > -2.88921 > 0 > 4 > -15.5765 > -1.06666 > -2.69664 > -4.29278 > 10.4144 > -0.0180787 > -0.0162675 > 0 > 0 > -0.488775 > -0.557106 > -0.179776 > > 0 > -14.6484 > 0 > 1.09692 > -3.39979 > 0.635119 > -6.81315 > -0.976559 > 15 > -2.22299 > receptor > 0.999576 > 0.26708252802084392 > 0.00067165868274429014 > 0.53349339735894352 > dataset_14281034.dat > 8 > 1.3749846366160963 > 0.054032017317210516 > 2.6959372559149819 $$$$ CC(C)C(C(=O)O)c1ccc(S(N)(=O)=O)cc1__xl6qudrc3thln OpenBabel03232010323D 17 17 0 0 0 0 0 0 0 0999 V2000 9.6741 -1.8191 26.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5035 -1.6989 24.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 -3.1178 24.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2568 -0.8445 24.4603 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3057 0.6105 25.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0606 1.4172 24.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 0.8197 26.0270 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9969 -0.7456 22.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 -0.1656 22.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7455 -0.0695 20.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 -0.5652 20.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2811 -0.4554 18.4505 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -1.6342 18.2317 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.8121 18.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 -0.9109 17.7631 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 -1.1406 21.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -1.2338 22.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 -1 M END > -72.89421201,70.18326247,-61.60474856 > 59.92357625,76.18008229,-61.04086055,159.71274329,-174.42234628,7.99137786 -0.60966985,21.88143870,-0.83816773,1.20491003,-2.25038850 > CC(C)C(C(=O)O)c1ccc(S(N)(=O)=O)cc1 > 2.51839e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402478/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.8514 > -4.59239 > 1 > -1.19502 > 0 > 5 > -10.9293 > -0.270141 > 0.339269 > -0.517222 > 3.55565 > 0 > 0 > 0 > 0 > 0.59788 > -1.82231 > 0.019957 > > 0 > -14.5983 > 0 > 1.32982 > -3.40091 > 0.632303 > -6.86163 > -0.858724 > 17 > -1.10891 > receptor > 0.993184 > 0.35780239645254291 > 0.13752885799215395 > 0.57807593491293185 > dataset_14281034.dat > 3 > 2.7725191803515417 > 0.70743544956954774 > 4.8376029111335352 $$$$ CCC(C)CC(C)NC(N)=NCc1ccccc1__yii85p98stsf6 OpenBabel03232010323D 18 18 0 0 0 0 0 0 0 0999 V2000 0.6492 3.9282 22.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 2.8999 23.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 3.3372 22.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1586 2.3784 23.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 3.4918 21.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.2033 20.4092 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8432 2.0702 19.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 2.1764 19.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 1.0479 18.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 1.0861 17.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 -0.0822 19.4771 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3232 -1.3849 19.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8155 -2.1905 20.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -3.5679 20.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -4.3202 21.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7403 -3.7027 22.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 -2.3352 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 -1.5834 21.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -72.48367656,179.39121612,-61.66656204 > 167.94286444,-59.95219202,88.54617507,146.68151156,155.51668987,141.48969094 4.40113947,0.41243902,20.80884207,3.05379067,1.00749262,-1.31259537 > CCC(C)CC(C)NC(N)=NCc1ccccc1 > 2.40698e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402831/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3908 > -9.52 > 1 > -0.914913 > 0 > 6 > -17.8093 > -0.528889 > 0.457133 > 3.2727 > 5.75536 > 0 > 0 > 0 > 0 > -1.17922 > 0.945888 > 0.0253963 > > 0 > -14.3279 > 0 > 0.789644 > -3.3918 > 0.623885 > -6.31005 > -0.795996 > 18 > -1.29949 > receptor > 0.997247 > 0.46790857974202038 > 0.18489804183698189 > 0.75091911764705888 > dataset_14281034.dat > 14 > 1.4228730318181309 > 0.23737669753387913 > 2.6083693661023828 $$$$ CNCCC=Cc1ccc(S(N)(=O)=O)cc1__qu73vppu21nwj OpenBabel03232010323D 16 16 0 0 0 0 0 0 0 0999 V2000 6.2921 5.8179 25.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 5.6463 24.2902 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3684 4.9630 24.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 4.6379 23.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3991 3.7035 22.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 2.5070 22.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 1.6622 21.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 0.5240 20.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0048 -0.2903 19.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6889 0.0379 19.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 -0.9963 18.2447 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1538 -2.1314 19.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 -0.2635 17.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -1.7090 17.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 1.1803 19.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7924 1.9931 20.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > -72.84818614,175.22131686,-61.65767470 > 173.62090343,-61.99185486,-121.82931230,169.88163664,87.53240011,33.57445751 7.01415067,1.48039011,20.79283331,1.34859352,-0.07028998,0.74680477 > CNCCC=Cc1ccc(S(N)(=O)=O)cc1 > 4.53649e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402542/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.4787 > -6.76656 > 1 > -0.622875 > 0.00341461 > 6 > -16.0659 > -0.42291 > -6.32633 > -13.9174 > 16.3662 > 0 > 0 > 0 > 0 > 0.632381 > -1.34941 > -0.395395 > > 0 > -14.3858 > 0 > 0.941089 > -3.39663 > 0.625094 > -6.43328 > -0.899113 > 16 > -1.71742 > receptor > 0.991525 > 0.28205848184298654 > 0.052884244791963832 > 0.51123271889400923 > dataset_14281034.dat > 3 > 1.7042266718538392 > 0.1899371186257878 > 3.2185162250818902 $$$$ C[C@H](N=C(N)NC(=N)N)c1ccc(Br)cc1__ibxes3n3p9o5j OpenBabel03232010323D 16 16 0 0 0 0 0 0 0 0999 V2000 8.1736 2.5170 21.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1855 2.4360 22.7753 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4249 3.1794 22.4357 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8450 4.3455 22.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1068 4.9711 23.9299 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0107 4.8605 22.5442 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8346 5.7296 23.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7109 6.1127 24.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8773 6.2200 22.4499 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6151 1.0340 23.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4329 0.3055 22.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8558 -0.9916 22.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4622 -1.5802 23.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0576 -3.3173 24.2081 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.6337 -0.8898 24.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2082 0.4073 24.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 3 1 9 1 M END > -72.31691367,-66.93678844,-61.67347050 > 70.59255739,109.51741700,10.83241122,1.05549312,23.43000855,1.43405509,-0.25515045 -0.15599443 > C[C@H](N=C(N)NC(=N)N)c1ccc(Br)cc1 > 1.55952e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401578/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.5182 > -14.2463 > 1 > -1.25461 > 0.100772 > 2 > -17.8845 > -0.890393 > -0.325423 > 0.0602678 > 2.77223 > 0 > 0 > 0 > 0 > -0.355557 > -0.261851 > -0.0203389 > > 0 > -11.9465 > 0 > 1.00171 > -3.38765 > 1.02182 > -6.03843 > -0.746655 > 16 > -1.65739 > receptor > 0.993816 > 0.38938247046786351 > 0.25971168649785714 > 0.51905325443786987 > dataset_14281034.dat > 12 > 3.028117453659827 > 0.71963781796430326 > 5.3365970893553518 $$$$ CCCNC(=N)Nc1cccc(S(N)(=O)=O)c1__0yy3v6lvaq93r OpenBabel03232010323D 17 17 0 0 0 0 0 0 0 0999 V2000 6.8463 -7.3356 29.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -6.2313 28.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 -5.0716 28.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7424 -5.5003 28.2024 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1847 -5.2802 26.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0693 -6.1462 26.4254 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7938 -4.1719 26.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6999 -4.0900 24.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3605 -5.2435 24.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2320 -5.1896 22.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4701 -3.9930 22.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8659 -2.8711 22.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 -1.3174 21.9673 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6614 -1.4165 21.4312 N 0 5 0 0 0 0 0 0 0 0 0 0 8.1383 -1.3479 20.9436 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9681 -0.3319 23.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9920 -2.9120 24.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 2 6 1 14 -1 M END > -72.89216080,69.85313183,-61.67138089 > 60.58740570,101.44682129,31.67275064,-83.66778091,94.71317748,8.64074088 -3.80974494,24.69921476,-2.64879138,1.37993826,0.10818406 > CCCNC(=N)Nc1cccc(S(N)(=O)=O)c1 > 1.28631e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402599/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0408 > -9.2695 > 1 > -2.07369 > 0 > 5 > -12.619 > -0.545264 > 0.887171 > 1.07188 > 7.01962 > 0 > 0 > 0 > 0 > 0.351233 > -1.31121 > 0.0521866 > > 0 > -14.6585 > 0 > 1.29977 > -3.39553 > 0.62323 > -6.87969 > -0.862263 > 17 > -1.35534 > receptor > 0.992006 > 0.29499416015191077 > 0.004659630708697458 > 0.58532868959512407 > dataset_14281034.dat > 15 > 1.7208497251591426 > 0.10924407638774294 > 3.332455373930542 $$$$ NS(=O)(=O)c1ccc(C=CC(=O)C(=O)O)cc1__4miyywvgeaeed OpenBabel03232010323D 17 17 0 0 0 0 0 0 0 0999 V2000 7.9659 -0.1099 18.3692 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 -0.9452 18.7869 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 -1.8097 17.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 -1.4564 20.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 0.3509 18.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 1.4626 18.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 2.4991 18.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 2.4248 19.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 3.5383 19.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 4.4655 18.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 5.5937 18.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 6.5431 17.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 5.5648 19.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 6.6404 19.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 4.4964 20.1347 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3910 1.3046 19.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3221 0.2670 19.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 15 -1 M END > -71.39745402,69.27790975,-61.66117650 > 38.43974072,31.44924005,17.42131331,171.38109285,170.15512023,3.92742669 2.13127751,18.86131033,-0.60364680,0.63369567,-0.68166598 > NS(=O)(=O)c1ccc(C=CC(=O)C(=O)O)cc1 > 2.26403e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402545/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.4657 > -7.72105 > 1 > -1.09545 > 0 > 5 > -14.3965 > -0.454179 > -0.11073 > -2.99419 > 6.46869 > 0 > 0 > 0 > 0 > 1.38637 > -0.787162 > -0.00651352 > > 0 > -14.6339 > 0 > 1.08071 > -3.36846 > 0.624618 > -6.84458 > -0.860817 > 17 > -1.32151 > receptor > 0.991520 > 0.48122334542245382 > 0.085356767663705729 > 0.87708992318120194 > dataset_14281034.dat > 14 > 1.4092660983222582 > 0.17866177266449379 > 2.6398704239800224 $$$$ COC(=O)[C@H](N)CCc1ccc(S(N)(=O)=O)cc1__lmjx0eq7rztfg OpenBabel03232010323D 18 18 0 0 0 0 0 0 0 0999 V2000 7.0304 7.5846 22.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 6.3001 22.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5329 5.7446 24.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 6.2632 25.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2583 4.3862 24.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7076 4.6028 23.9302 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6560 3.4663 23.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2209 2.0394 23.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 1.2375 21.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5215 0.9286 20.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 0.2947 19.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6582 -0.0609 19.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -0.8271 18.1942 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -1.9223 18.6911 N 0 5 0 0 0 0 0 0 0 0 0 0 5.3836 0.2912 17.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 -1.3619 17.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 0.1913 20.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 0.8395 21.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 6 0 0 0 5 3 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 14 -1 M END > -61.00144941,72.09955449,-61.67557807 > 0.90399044,-175.48309306,64.27064990,64.42193542,-174.25672208,106.91567001 142.68030649,-39.15078843,7.11521807,2.07797874,21.20176644,1.26795448,-0.86128387 0.45359886 > COC(=O)[C@H](N)CCc1ccc(S(N)(=O)=O)cc1 > 3.24338e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402475/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.765 > -6.51284 > 1 > -2.18851 > 0.0267898 > 8 > -12.6058 > -0.361824 > -0.353228 > -0.483049 > 3.80277 > 0 > 0 > 0 > 0 > -0.111703 > 0.699307 > -0.0196238 > > 0 > -13.8989 > 0 > 0.743256 > -3.11702 > 0.622659 > -6.78595 > -0.772161 > 18 > -1.15361 > receptor > 0.995044 > 0.34421128817625052 > 0.11118308823549923 > 0.57723948811700176 > dataset_14281034.dat > 14 > 2.0723023349117065 > 0.53505689888786734 > 3.6095477709355452 $$$$ ONC(c1ccccc1)c1ccccn1__r7udc4bs3nesr OpenBabel03232010323D 15 16 0 0 0 0 0 0 0 0999 V2000 9.8309 -7.6816 25.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0700 -6.2895 26.1346 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8449 -5.4552 24.8827 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4704 -5.7233 24.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 -5.5643 25.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -5.8483 24.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -6.2874 23.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0858 -6.4372 22.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3432 -6.1584 22.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0844 -3.9894 25.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8700 -3.1610 24.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0188 -1.8292 24.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 -1.3658 25.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6469 -2.2557 26.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4742 -3.5573 26.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 2 1 M END > -72.26430113,-179.45501501,-61.40990032 > 77.12019450,53.11191059,55.68698814,132.83058674,9.00191333,-4.84569154,24.91667622 -2.37809304,-0.62913692,-0.10389475 > ONC(c1ccccc1)c1ccccn1 > 2.50446e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401877/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7403 > -10.7619 > 1 > -1.71262 > 0 > 3 > -13.339 > -0.717461 > -0.788958 > -0.474708 > 2.52342 > -0.0648269 > 0 > 0 > 0 > -0.331192 > -1.99189 > -0.0525972 > > 0 > -14.1895 > 0 > 0.760436 > -3.40914 > 0.641378 > -6.18549 > -0.945964 > 15 > -1.71602 > receptor > 0.992837 > 0.25322772637844648 > 0.0014684622972225335 > 0.50498699045967044 > dataset_14281034.dat > 15 > 1.2152045658331401 > 0.037183828476929255 > 2.3932253031893507 $$$$ CC(O)C(N)c1ccccc1S(N)(=O)=O__nikiyxbfbe9gm OpenBabel03232010323D 15 15 0 0 0 0 0 0 0 0999 V2000 7.0793 -4.9660 26.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3356 -5.7160 25.8772 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4475 -5.8053 24.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6738 -5.1562 26.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7144 -6.1917 26.2355 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0233 -3.7390 25.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4617 -3.6497 24.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9093 -2.4570 24.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9625 -1.3009 24.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5366 -1.3411 26.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 -2.5306 26.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4373 -2.2698 28.3895 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0087 -1.4525 28.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0219 -3.5372 28.9498 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3239 -1.3656 29.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 1 5 1 M END > -72.60837220,176.72511305,-61.66854463 > -171.15641237,165.12818308,169.46316580,-73.76049219,-103.99563549,-58.86251240 9.54535918,-3.39453928,26.62143174,1.71799980,-0.95409908,-2.36161622 > CC(O)C(N)c1ccccc1S(N)(=O)=O > 3.02506e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402435/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.1792 > -7.93741 > 1 > -0.988663 > 0 > 4 > -13.976 > -0.529161 > -3.85105 > -7.63622 > 11.6529 > 0.583426 > -0.583426 > 0 > 0 > -2.01659 > -0.899807 > -0.256737 > > 0 > -14.3907 > 0 > 0.854543 > -3.39433 > 0.623616 > -6.39538 > -0.959383 > 15 > -1.74528 > receptor > 0.990944 > 0.26989843235791844 > 0.0070530788649765417 > 0.53274378585086035 > dataset_14281034.dat > 8 > 1.5286810359214358 > 0.081942428019835326 > 2.9754196438230363 $$$$ CCCN/C(=N/N)NCc1cnccc1C__l991vb5n4kame OpenBabel03232010333D 16 16 0 0 0 0 0 0 0 0999 V2000 6.2306 2.7925 24.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 1.9513 22.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 2.3272 21.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9580 1.5165 20.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 0.4718 20.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6020 -0.0926 21.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1227 -1.4741 21.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0538 -2.0978 22.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -2.4800 23.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3045 -3.0366 24.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1351 -3.2993 24.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9026 -3.0133 24.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8450 -2.4093 23.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4983 -2.1537 22.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 0.0722 18.8911 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5788 -0.6234 18.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -74.69168786,177.81065774,60.23579719 > -179.54873793,-104.23357873,-133.82482532,-117.19151016,-136.81714248,8.02594476 -0.63958694,22.02820105,2.31719763,1.01684270,-1.29212668 > CCCN/C(=N/N)NCc1cnccc1C > 3.28683e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400857/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.8999 > -7.44552 > 1 > -1.41802 > 0 > 5 > -13.0243 > -0.465345 > -0.0982507 > 0.0592846 > 6.36622 > 0 > 0 > 0 > 0 > -0.127893 > -1.86913 > -0.00614067 > > 0 > -14.3561 > 0 > 1.1017 > -3.93908 > 0.901433 > -6.02127 > -0.897258 > 16 > -1.36874 > receptor > 0.994061 > 0.30725828243014458 > 0.086610926195156784 > 0.5279056386651324 > dataset_14281034.dat > 3 > 2.1794465755461765 > 0.35729652940344192 > 4.0015966216889094 $$$$ NS(=O)(=O)c1ccc(CC(=O)C(=O)O)cc1__lbjlq2svei2b4 OpenBabel03232010333D 16 16 0 0 0 0 0 0 0 0999 V2000 6.0166 -1.1552 17.8011 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 -0.0077 18.2652 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 -0.6499 18.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 1.1902 17.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 0.2086 19.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 1.4731 20.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 1.6290 21.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 0.5353 22.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 0.7538 24.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7874 1.9346 24.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 1.9888 24.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 3.1707 25.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7511 3.0669 25.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 4.1751 25.3537 O 0 5 0 0 0 0 0 0 0 0 0 0 6.0220 -0.7321 22.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3642 -0.8950 20.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 14 -1 M END > -73.77210948,176.49576947,60.22127072 > 57.81150697,-142.07773787,47.43515422,78.17266457,0.92945729,6.20672576,0.97675542 21.43725223,1.00386807,-1.07435685,-2.50084807 > NS(=O)(=O)c1ccc(CC(=O)C(=O)O)cc1 > 2.95833e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400770/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1251 > -7.41026 > 1 > -1.43175 > 0 > 5 > -12.9423 > -0.463141 > -2.37011 > -3.97145 > 6.75271 > 0 > 0 > 0 > 0 > -0.384391 > -0.604571 > -0.148132 > > 0 > -14.3447 > 0 > 1.02028 > -3.91387 > 0.903916 > -6.06728 > -0.896544 > 16 > -1.50782 > receptor > 0.992768 > 0.34735401653697384 > 0.1649409925217476 > 0.52976704055220014 > dataset_14281034.dat > 3 > 1.7660578896091552 > 0.73914430161213984 > 2.7929714776061711 $$$$ C[C@H](CC(=O)O)c1ccc(S(N)(=O)=O)cc1__aupnyhz3xheuz OpenBabel03232010333D 16 16 0 0 0 0 0 0 0 0999 V2000 8.0345 0.4790 25.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 -0.0788 24.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3893 -1.4637 24.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -1.9825 24.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 -2.4700 23.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -1.8576 25.1892 O 0 5 0 0 0 0 0 0 0 0 0 0 6.8167 -0.1243 22.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9357 0.6624 22.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 0.6524 20.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 -0.1469 20.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0496 -0.1443 18.3326 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 -1.2289 17.9397 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 1.1466 17.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2960 -0.7644 17.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7905 -0.9679 20.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7231 -0.9587 22.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 6 -1 M END > -71.21892274,176.21366018,60.19145603 > -116.29225689,176.85686556,79.43745057,-82.56292127,67.15362222,6.54718378 -0.56727890,21.45333939,-1.79177074,-0.65268620,-1.55023945 > C[C@H](CC(=O)O)c1ccc(S(N)(=O)=O)cc1 > 2.20385e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400726/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.1014 > -4.9771 > 1 > -0.777201 > 0 > 5 > -12.7346 > -0.311069 > -1.86045 > -0.203035 > 3.6823 > 0 > 0 > 0 > 0 > -1.75893 > -0.109466 > -0.116278 > > 0 > -14.2639 > 0 > 0.737461 > -3.84288 > 0.909003 > -6.11185 > -0.891493 > 16 > -1.31884 > receptor > 0.990903 > 0.38122077129271681 > 0.14643693694352239 > 0.61600460564191128 > dataset_14281034.dat > 3 > 2.0552013482872726 > 0.62438972464217823 > 3.4860129719323671 $$$$ ONCc1cccc(Br)c1__ski44t7e56tme OpenBabel03232010333D 10 10 0 0 0 0 0 0 0 0999 V2000 9.8316 -7.2804 25.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9638 -5.9401 25.1760 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1232 -4.9967 25.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3389 -3.5781 25.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 -2.5074 26.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1486 -1.1887 25.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7866 -0.9237 24.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2063 -1.9803 23.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0781 -1.6279 22.2853 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9895 -3.3024 24.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M CHG 1 2 1 M END > -75.44318186,-177.02516096,60.20696804 > -71.98370933,175.33874041,-163.69862041,10.18813892,-2.89929230,24.12198120 -2.11301714,1.06097845,-0.17047440 > ONCc1cccc(Br)c1 > 4.19328e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399836/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.7872 > -8.56514 > 1 > -1.33204 > 0 > 2 > -11.4362 > -0.856514 > 0.869156 > 0.103188 > 0.773012 > 0 > 0 > 0 > 0 > 0.817562 > -0.832268 > 0.0869156 > > 0 > -14.0912 > 0 > 1.22175 > -3.92402 > 0.906358 > -5.8922 > -1.40912 > 10 > -2.17872 > receptor > 0.994534 > 0.30044843346701255 > 0.071980922190405347 > 0.5289159447436198 > dataset_14281034.dat > 1 > 2.0065128549937157 > 0.15495966336736325 > 3.8580660466200678 $$$$ CC(C)(CCN)CCC(=O)OCc1ccccc1__6toousuiy6fws OpenBabel03232010333D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8337 -4.8869 22.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 -4.3100 24.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -4.2271 25.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7416 -5.2170 24.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6153 -4.6633 25.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4018 -5.7674 26.3575 N 0 3 0 0 0 0 0 0 0 0 0 0 8.0409 -2.8824 23.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -1.8369 23.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -0.4873 23.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9330 0.2964 24.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 -0.2860 21.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 -0.1069 21.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.2486 19.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 0.2929 19.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3898 0.6827 17.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 1.0136 17.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 0.9466 18.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 0.5654 19.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 6 1 M END > -69.11660129,174.06047006,60.20365691 > 173.44233181,68.36329572,160.54021122,-172.52910819,179.27175370,-82.65716459 69.35456589,174.20813227,3.97793121,7.34062885,-1.80246323,22.35204111,0.69613313 1.18476048,3.10852541 > CC(C)(CCN)CCC(=O)OCc1ccccc1 > 4.30264e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401135/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -10.4587 > -8.90883 > 1 > -1.15624 > 0.0615496 > 8 > -18.6854 > -0.494935 > 12.5901 > 22.143 > 3.67068 > 0 > 0 > 0 > 0 > 1.51857 > 2.3325 > 0.699448 > > 0 > -14.14 > 0 > 0.636784 > -3.7884 > 0.906922 > -6.11243 > -0.785554 > 18 > -0.581041 > receptor > 0.991721 > 0.4460738194170577 > 0.29530402333913686 > 0.59684361549497855 > dataset_14281034.dat > 3 > 2.7454428541759666 > 1.0560834167621258 > 4.4348022915898087 $$$$ COC(=O)C(O)Cc1ccc(S(N)(=O)=O)cc1__fnrb8bdpo5kxl OpenBabel03232010333D 17 17 0 0 0 0 0 0 0 0999 V2000 7.5121 5.0151 22.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 3.7620 22.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9736 3.6832 23.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2711 4.5732 24.3551 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 2.3245 24.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9016 2.4658 25.9507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2279 1.3058 23.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 1.0157 22.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4746 0.0390 22.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 -0.2503 20.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 0.4168 19.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 -0.0293 18.0759 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1630 -1.2460 17.9022 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8769 1.0468 17.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -0.6673 17.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 1.3930 20.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 1.6881 21.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M END > -74.83073888,176.79914843,60.22458785 > 0.81781537,157.71518814,-176.85987609,65.57086388,85.81483123,88.95717944 48.06303228,6.99545037,1.47461240,21.21786773,-2.21851153,-1.49481208,-2.73051786 > COC(=O)C(O)Cc1ccc(S(N)(=O)=O)cc1 > 3.69111e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400713/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9163 > -5.36995 > 1 > -1.27334 > 0 > 6 > -12.4406 > -0.315879 > -2.18903 > -2.60819 > 6.01575 > 0 > 0 > 0 > 0 > -0.88493 > 0.279498 > -0.128766 > > 0 > -14.3573 > 0 > 1.14631 > -3.93741 > 0.903349 > -6.06005 > -0.844549 > 17 > -1.2892 > receptor > 0.990871 > 0.35235814325151277 > 0.12272087365898876 > 0.58199541284403677 > dataset_14281034.dat > 3 > 1.8760588077553635 > 0.56010278358185395 > 3.1920148319288728 $$$$ NC(=NO)C(CNCCCO)c1ccccc1__2oe2fiedqge6r OpenBabel03232010333D 17 17 0 0 0 0 0 0 0 0999 V2000 8.9057 -3.0794 26.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5121 -3.7505 25.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0927 -4.9259 25.4315 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0509 -5.4543 26.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5573 -3.1271 23.8238 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1349 -2.7418 23.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 -2.0507 22.0183 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7941 -1.5937 21.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -0.9800 20.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 -0.4772 19.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 -0.0436 18.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5437 -1.9739 23.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5814 -0.9716 24.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4660 0.1048 24.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3241 0.1981 23.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3237 -0.8011 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4499 -1.8855 22.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 1 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 3 1 7 1 M END > -72.30467416,-70.13124480,60.24104059 > -53.49665586,-82.24342301,176.75227513,-46.11465473,-177.02558636,-177.10187073 -178.96250574,-174.47826840,66.74406536,9.21067846,-2.02326217,23.14846451 0.93039898,0.46505493,2.33856048 > NC(=NO)C(CNCCCO)c1ccccc1 > 3.25406e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401171/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8766 > -6.72164 > 1 > 0 > 0 > 7 > -19.1216 > -0.395391 > -3.75347 > -7.51307 > 10.0814 > 0 > 0 > 0 > 0 > 0.00306828 > -2.13447 > -0.220792 > > 0 > -9.40149 > 0 > 1.2724 > -3.35278 > 1.41479 > -5.71219 > -0.553029 > 17 > -1.16921 > receptor > 0.999946 > 0.47299786154940959 > 0.22719450558535642 > 0.71880121751346282 > dataset_14281034.dat > 1 > 4.421177540558034 > 1.6547382873069187 > 7.1876167938091493 $$$$ CN(C/C(N)=N/O)Cc1ccc(Br)cc1__7o5xlv0e3mysm OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 11.7039 0.3755 24.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8515 0.8943 23.6248 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0472 1.7755 23.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8007 3.1610 22.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5979 3.3725 22.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8095 4.0193 22.9936 N 0 3 0 0 0 0 0 0 0 0 0 0 13.6925 5.3209 22.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9925 -0.2909 22.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7209 -1.0761 22.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8309 -0.6826 21.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6720 -1.4187 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3973 -2.5554 21.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -3.5538 21.6357 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.2730 -2.9649 22.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4331 -2.2280 23.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 6 1 M END > -73.15729942,178.02552131,60.30974096 > -126.73803009,73.59869929,-8.34789340,141.79827047,85.38743609,10.05430490 -0.51367216,22.48068401,-0.63351774,0.64231754,2.65064175 > CN(C/C(N)=N/O)Cc1ccc(Br)cc1 > 2.47419e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399829/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.6335 > -17.9081 > 1 > -2.67636 > 0.00231377 > 4 > -18.22 > -1.19387 > -0.443645 > 1.49502 > 5.40748 > -0.117173 > -0.0776562 > 0 > 0 > -0.792769 > -0.395243 > -0.0295763 > > 0 > -14.2818 > 0 > 0.90495 > -3.91519 > 0.88875 > -5.86634 > -0.952117 > 15 > -2.17557 > receptor > 0.999180 > 0.28462269023376657 > 0.11128181204156393 > 0.45796356842596919 > dataset_14281034.dat > 1 > 3.1081942689374253 > 0.38904715613423635 > 5.8273413817406139 $$$$ N=C(N)c1ccc(S(N)(=O)=O)cc1__on7884a0ufgga OpenBabel03232010333D 13 13 0 0 0 0 0 0 0 0999 V2000 9.7666 -4.8878 27.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6427 -5.2127 25.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8814 -6.4455 25.4522 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2343 -4.1884 24.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8101 -4.5572 23.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4647 -3.5908 22.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -2.2395 22.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1456 -1.0155 21.7459 S 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 -0.6763 21.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 -1.6430 20.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 0.1789 22.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 -1.8464 24.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2749 -2.8182 25.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 2 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 3 1 M END > -75.17646385,175.01259132,60.21048980 > -165.86257594,-93.09245381,81.76898108,8.80915119,-2.77422249,23.45999485 -0.36677230,-1.32508485,0.41616429 > N=C(N)c1ccc(S(N)(=O)=O)cc1 > 1.75739e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400816/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.0046 > -9.79381 > 1 > -1.73991 > 0.0668869 > 3 > -12.6125 > -0.75337 > -1.86347 > -4.46981 > 7.24123 > 0 > 0 > 0 > 0 > 0.371433 > -0.945693 > -0.143344 > > 0 > -14.3473 > 0 > 1.2627 > -3.93222 > 0.905757 > -6.13792 > -1.10364 > 13 > -2.00035 > receptor > 0.998503 > 0.27567155507559354 > 0.023306738642202438 > 0.52803637150898464 > dataset_14281034.dat > 15 > 1.6588093469897576 > 0.1848557198832497 > 3.132762974096265 $$$$ C[C@@H](CCN)c1ccc(S(N)(=O)=O)cc1__t11lvvtgz69gv OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 5.8319 -5.7093 25.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 -4.7290 24.6738 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3218 -5.4718 24.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7903 -5.9588 25.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2062 -6.3984 25.8880 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7449 -3.8946 23.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -4.4731 22.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2744 -3.6779 21.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 -2.2919 21.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 -1.2958 19.6904 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5835 -2.3315 18.5656 N 0 5 0 0 0 0 0 0 0 0 0 0 4.9487 -0.4036 20.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3134 -0.6650 19.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -1.6868 22.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -2.4876 23.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 5 1 11 -1 M END > -59.74200826,177.36745254,60.17319214 > -68.93863405,-55.85424098,-168.40794177,-40.41144744,6.59407650,88.11118460 6.84200233,-3.26572364,22.28441868,1.24211791,0.07746426,2.26705604 > C[C@@H](CCN)c1ccc(S(N)(=O)=O)cc1 > 2.93458e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400759/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.7966 > -15.045 > 1 > -2.98719 > 0 > 5 > -15.2886 > -1.003 > -0.33514 > 1.82686 > 2.53661 > 0 > 0 > 0 > 0 > -1.24857 > 1.11352 > -0.0223426 > > 0 > -13.4165 > 0 > 0.0985804 > -3.55285 > 0.912113 > -5.94667 > -0.894434 > 15 > -1.91978 > receptor > 0.995327 > 0.23188525061050291 > 0.098247035517034745 > 0.3655234657039711 > dataset_14281034.dat > 14 > 1.1087995983363053 > 0.1069638194610502 > 2.11063537721156 $$$$ NCCCc1ccccc1S(N)(=O)=O__0fhbb4n5oilbb OpenBabel03232010333D 14 14 0 0 0 0 0 0 0 0999 V2000 11.2572 -2.1308 23.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0166 -0.8826 22.2966 S 0 0 0 0 0 0 0 0 0 0 0 0 12.9038 -0.2303 23.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5576 -1.4145 21.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6859 0.2399 21.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4797 -0.3905 21.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 0.3561 21.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4059 1.7402 21.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5890 2.3735 21.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7574 1.6460 22.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9551 2.4829 22.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6246 3.6736 23.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8130 4.4884 23.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5212 5.1273 22.6876 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 14 1 M END > -74.90538874,177.04647126,60.21488193 > 52.74048200,-38.55798697,-138.92380951,176.07860657,63.06050103,176.86647495 11.32590486,1.03884906,22.30068300,-1.85064856,-0.32321140,0.08339081 > NCCCc1ccccc1S(N)(=O)=O > 1.43093e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400753/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0592 > -10.6954 > 1 > -1.10775 > 0 > 5 > -17.329 > -0.763955 > 3.98964 > -2.4108 > 4.67512 > 1.04545 > -1.04545 > 0 > 0 > 1.64051 > -2.13047 > 0.284974 > > 0 > -14.3535 > 0 > 1.14883 > -3.93813 > 0.905007 > -6.06327 > -1.02525 > 14 > -1.50423 > receptor > 0.990816 > 0.30795884707595189 > 0.13598233191112816 > 0.4799353622407756 > dataset_14281034.dat > 13 > 3.1833895883218304 > 0.54416257172528648 > 5.822616604918375 $$$$ CC(CCCN)NC(=O)c1ccc(S(N)(=O)=O)cc1__b50chlny7j3iy OpenBabel03232010333D 19 19 0 0 0 0 0 0 0 0999 V2000 9.1020 4.6189 25.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8915 4.5173 23.9242 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1281 5.0195 23.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3966 4.1917 23.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6358 4.8422 22.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7637 4.7679 23.7763 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5455 3.1518 23.5465 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 2.7787 23.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 3.1440 23.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 1.9231 22.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9843 2.1634 21.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 1.3877 20.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 0.3831 19.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4558 -0.6433 18.3254 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 -2.0496 19.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -0.0958 17.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7324 -0.9814 17.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 0.1466 20.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0082 0.9232 21.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 6 1 M END > -73.05003506,179.94161609,60.17219016 > 63.08028069,103.07028958,-170.93061027,136.60109331,-31.83720194,-42.42415379 -140.42189468,-102.29431310,-9.28763259,8.09564397,1.93401934,21.42490328 0.99157737,0.19989875,0.92675575 > CC(CCCN)NC(=O)c1ccc(S(N)(=O)=O)cc1 > 3.88198e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400874/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.7369 > -15.5048 > 1 > -3.18738 > 0.160499 > 8 > -18.8702 > -0.816043 > 3.00266 > 7.82982 > 8.32673 > 0 > 0 > 0 > 0 > -0.912249 > -0.178014 > 0.158035 > > 0 > -14.2348 > 0 > 0.872953 > -3.87877 > 0.912284 > -6.04485 > -0.749198 > 19 > -1.40721 > receptor > 0.992145 > 0.33284870882839118 > 0.081759123645893064 > 0.58393829401088926 > dataset_14281034.dat > 14 > 2.4347213924879485 > 0.60341055759639595 > 4.2660322273795028 $$$$ O=C(NO)c1ncccn1__26n5zac7o5lv1 OpenBabel03232010333D 10 10 0 0 0 0 0 0 0 0999 V2000 11.3755 4.5957 23.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4465 3.9962 23.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6837 4.5259 23.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7666 5.8811 22.6793 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3757 2.5763 23.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4313 1.7570 23.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2387 0.4835 23.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0528 0.0300 24.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0179 0.9459 24.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2054 2.2120 24.1919 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 10 1 M END > 50.36204664,176.62675546,60.13964266 > 163.23997775,148.89581637,12.48806266,2.83901300,23.60350226,1.31810634,0.22223070 -0.23330886 > O=C(NO)c1ncccn1 > 1.86716e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399629/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.488 > -13.5199 > 1 > -2.01747 > 0 > 1 > -13.0605 > -1.35199 > 0.374155 > 1.8711 > 0.214406 > 0 > 0 > 0 > 0 > -0.561393 > 0.22916 > 0.0374155 > > 0 > -9.34225 > 0 > 0.568417 > -2.78521 > 0.998385 > -5.14868 > -0.934225 > 10 > -2.2488 > receptor > 0.999172 > 0.29008018297171456 > 0.057598896070421957 > 0.52256146987300722 > dataset_14281034.dat > 13 > 2.0069677337509124 > 0.27060655749319457 > 3.7433289100086298 $$$$ CC(C)(CCc1ccccc1)N=C(N)N__evzlbefwopm0t OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 6.4448 1.1090 21.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -0.2457 21.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2086 -0.6175 21.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -1.3261 21.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -2.6705 20.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3512 -3.7621 21.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5791 -4.4094 21.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9807 -5.4327 22.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1588 -5.8208 23.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -5.1829 23.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -4.1605 22.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.1036 19.7027 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8297 0.3289 18.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 0.6987 19.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 0.3951 17.5621 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M CHG 1 12 1 M END > -74.08937978,176.10942017,60.21907866 > 172.04995790,-56.72475777,113.80719399,-116.21942173,6.44861085,-1.95007795 21.18811419,-1.94261223,1.21007496,2.91377577 > CC(C)(CCc1ccccc1)N=C(N)N > 1.31215e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401137/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.6108 > -10.9035 > 1 > -1.88125 > 0.00686514 > 4 > -13.9415 > -0.726898 > 2.6284 > 5.65035 > 3.19362 > 0 > 0 > 0 > 0 > -0.196775 > 0.296238 > 0.175227 > > 0 > -14.3358 > 0 > 1.07389 > -3.91869 > 0.90429 > -6.07061 > -0.955717 > 15 > -1.50739 > receptor > 0.998854 > 0.32762320900998776 > 0.020037706586218718 > 0.63520871143375679 > dataset_14281034.dat > 14 > 1.6989456052963217 > 0.143491502637311 > 3.254399707955332 $$$$ COC(=O)CC(CCN)c1ccc(S(N)(=O)=O)cc1__7npt4evvu1efc OpenBabel03232010333D 19 19 0 0 0 0 0 0 0 0999 V2000 5.8567 -1.0843 23.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 -1.0525 23.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 -0.4217 24.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.0215 25.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4450 -0.4148 23.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8729 0.6195 22.9306 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3750 0.5219 22.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3254 0.5802 23.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7224 0.4422 23.2497 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9834 0.5734 21.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 1.3673 21.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 1.3064 20.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3676 0.4472 19.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 0.3433 17.9552 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 0.8992 18.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 1.3164 16.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -1.0489 17.6289 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5058 -0.3545 19.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 -0.2713 20.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 9 1 M END > -71.63320546,177.37319867,60.22285890 > 6.53127087,77.30243809,-176.10998697,-53.34678741,90.72272548,178.49341982 -152.06574244,-21.97358445,178.88936735,8.19964947,0.19266136,21.20755205 0.88903618,0.14405154,1.72682800 > COC(=O)CC(CCN)c1ccc(S(N)(=O)=O)cc1 > 4.25922e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400786/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.6951 > -9.31534 > 1 > -0.116383 > 0 > 8 > -22.3196 > -0.490281 > -2.10028 > -1.93473 > 7.64204 > 0 > 0 > 0 > 0 > -1.13291 > 0.994833 > -0.110541 > > 0 > -14.2795 > 0 > 0.745642 > -3.87021 > 0.903644 > -6.01181 > -0.751551 > 19 > -1.35237 > receptor > 0.992113 > 0.43986023798683666 > 0.21738541000006276 > 0.66233506597361058 > dataset_14281034.dat > 11 > 4.0524902132491691 > 0.97933814594256197 > 7.1256422805557751 $$$$ CN(/C(N)=N/O)c1ccccc1__iocwd48selm4f OpenBabel03232010333D 12 12 0 0 0 0 0 0 0 0999 V2000 10.1371 3.1840 23.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4687 3.0356 23.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2436 4.1504 22.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6502 5.3561 22.7282 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6181 4.0624 22.8747 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5321 5.1008 22.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 1.7095 22.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2076 0.9377 21.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6284 -0.3542 21.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7600 -0.8964 22.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4682 -0.1512 23.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0474 1.1402 23.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 5 1 M END > -74.86985001,177.21079408,60.05174645 > 60.29655204,81.61444384,12.33588301,2.42852397,22.78563226,1.48106142,0.07418434 0.11742929 > CN(/C(N)=N/O)c1ccccc1 > 4.42101e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401152/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.4289 > -14.9967 > 1 > -1.78648 > 0 > 1 > -15.3226 > -1.24972 > 0.891607 > 2.82251 > 7.46404 > 0 > 0 > 0 > 0 > -0.51965 > 1.11247 > 0.0743005 > > 0 > -14.3239 > 0 > 1.13935 > -3.85644 > 0.932682 > -6.44506 > -1.19365 > 12 > -2.36908 > receptor > 0.999933 > 0.34220460312042839 > 0.14189572635699124 > 0.54251347988386556 > dataset_14281034.dat > 2 > 2.7568746360553917 > 0.61216866515138624 > 4.9015806069593966 $$$$ CN(CCN=C(N)NC#N)Cc1ccccc1__oshhl6sygp91b OpenBabel03232010333D 17 17 0 0 0 0 0 0 0 0999 V2000 8.3436 1.1971 23.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 0.8975 22.3253 N 0 3 1 0 0 0 0 0 0 0 0 0 6.7416 1.4259 21.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 0.8404 20.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8891 1.2529 20.1662 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5408 1.6784 18.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 1.7225 17.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2928 2.0618 18.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 2.0513 19.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 1.9793 20.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2587 1.3756 21.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5676 0.7232 21.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8557 -0.5821 21.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0526 -1.1966 21.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9768 -0.5085 22.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7186 0.8007 22.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5196 1.4181 22.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 2 1 5 1 M END > -74.40875208,-74.17176894,60.20513758 > -164.62089073,60.67406455,174.96392790,134.80011821,77.52868610,7.64039555 1.02672729,21.06634757,0.31412675,-0.23413025,1.45492563 > CN(CCN=C(N)NC#N)Cc1ccccc1 > 4.09252e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401156/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.7888 > -14.1335 > 1 > -1.59134 > 0 > 5 > -19.123 > -0.831384 > -0.205046 > 0.295259 > 3.27164 > 0 > 0 > 0 > 0 > -0.352676 > -0.271771 > -0.0120615 > > 0 > -9.45018 > 0 > 1.9711 > -3.38961 > 1.35234 > -5.67274 > -0.555893 > 17 > -1.39934 > receptor > 0.992542 > 0.35504325567064149 > 0.10159819469845988 > 0.6084883166428231 > dataset_14281034.dat > 12 > 3.6152300019543619 > 0.62955013095597756 > 6.600909872952748 $$$$ CC(N)C(C)(O)c1ccccc1S(N)(=O)=O__io5u2ocwggw7p OpenBabel03232010333D 16 16 0 0 0 0 0 0 0 0999 V2000 7.3939 -1.3181 22.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8066 -1.8306 22.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2968 -1.3295 20.8555 N 0 3 0 0 0 0 0 0 0 0 0 0 9.8729 -1.5316 23.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1480 -2.3834 23.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2730 -0.1869 22.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2987 -1.6847 24.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 -0.4931 25.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5446 -0.4854 26.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 -1.6747 27.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3649 -2.8675 26.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9404 -2.8913 25.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2854 -4.5879 24.7285 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7887 -4.9192 25.0942 N 0 5 0 0 0 0 0 0 0 0 0 0 8.2832 -5.3918 25.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0146 -4.4678 23.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 2 3 1 14 -1 M END > -72.31018553,176.42002815,60.25910995 > -25.96502097,166.66097343,-179.06802251,-108.72906580,81.08854521,167.06005837 9.19574980,-2.57548154,24.27465013,1.15500550,1.34702841,-0.45263913 > CC(N)C(C)(O)c1ccccc1S(N)(=O)=O > 4.156e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400791/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.1828 > -8.57583 > 1 > -1.46504 > 0 > 4 > -12.9947 > -0.535989 > -2.33916 > -5.66221 > 10.0654 > 1.0181 > -1.17049 > 0 > 0 > -2.96961 > 2.63512 > -0.146197 > > 0 > -14.2678 > 0 > 0.84912 > -3.88576 > 0.897442 > -5.96799 > -0.891737 > 16 > -1.57392 > receptor > 0.991095 > 0.37941373740647616 > 0.1210236553685079 > 0.63780381944444442 > dataset_14281034.dat > 15 > 2.5662808900208938 > 0.31513060396942083 > 4.8174311760723656 $$$$ O=C(CNC(=O)c1ccccc1Br)NO__5brue08113jwj OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 8.7449 -5.4063 23.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 -4.9950 24.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2016 -3.5885 24.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6435 -2.8327 23.4707 N 0 5 0 0 0 0 0 0 0 0 0 0 9.9161 -1.5231 23.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5354 -0.9185 24.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 -0.7548 22.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2470 -1.4038 21.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6758 -0.7750 20.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1700 0.5132 20.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2464 1.1720 21.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8293 0.5479 22.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9333 1.5980 24.0542 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.1568 -5.7917 25.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 -7.1316 25.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 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 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 4 -1 M END > -74.90841801,-173.47561982,60.24310854 > -4.11029570,168.58010338,-1.66813186,-33.65512956,-177.74482232,9.26105524 -1.31906984,23.46194632,0.93030816,1.34678645,-2.82406354 > O=C(CNC(=O)c1ccccc1Br)NO > 2.46436e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399851/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.2668 > -6.43552 > 1 > -1.45778 > 0.0486594 > 4 > -11.1224 > -0.429034 > -2.05804 > -2.62888 > 8.11299 > 0.265228 > -0.265228 > 0 > 0 > -1.64538 > 1.78453 > -0.137203 > > 0 > -13.7733 > 0 > 1.3114 > -3.89441 > 0.900182 > -5.68889 > -0.918218 > 15 > -1.48446 > receptor > 0.998800 > 0.27887588519971296 > 0.0056323932367961229 > 0.55211937716262982 > dataset_14281034.dat > 15 > 2.4045422979927902 > 0.20287181416509312 > 4.6062127818204868 $$$$ N[C@@H](CO)Cc1ccccc1S(N)(=O)=O__f0h398xdzyfnc OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 11.1418 -1.2505 23.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8839 0.2419 23.8420 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3479 0.2543 25.2042 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7645 0.4946 22.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5255 1.3822 23.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2760 0.9576 24.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1662 1.7912 24.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2974 3.0454 23.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5451 3.4877 23.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6950 2.6797 23.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0180 3.2908 22.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7850 3.9784 23.8258 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0953 4.5271 23.3635 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0405 5.1627 24.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9144 6.1727 23.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 13 1 M END > -74.39418419,80.91318739,60.21524661 > -86.46234352,34.78980599,-86.43996727,178.15947875,-82.01968724,-64.55917095 171.01885713,11.34045356,2.25607531,23.66183347,-1.81643978,0.00568153,-0.06529473 > N[C@@H](CO)Cc1ccccc1S(N)(=O)=O > 2.4791e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400882/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.2475 > -12.8888 > 1 > -2.35371 > 0.00132962 > 5 > -15.2928 > -0.859255 > -0.929003 > -5.51382 > 9.67879 > 0.40312 > -0.40312 > 0 > 0 > 0.457298 > -2.01261 > -0.0619335 > > 0 > -11.4296 > 0 > 2.95584 > -3.3945 > 1.06863 > -6.70941 > -0.761975 > 15 > -1.68316 > receptor > 0.994951 > 0.43147405511922177 > 0.2029427092122485 > 0.66000540102619498 > dataset_14281034.dat > 13 > 3.2241064098941594 > 0.86668034547643935 > 5.5815324743118797 $$$$ COC(=O)c1ccccc1S(=O)(=O)NO__tapl8l0ilkvev OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 6.0988 -0.3148 22.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -1.6964 22.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 -2.3227 23.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 -1.8386 24.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3604 -3.7449 22.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -4.2293 21.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 -5.5764 21.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 -6.4618 21.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2344 -5.9988 22.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 -4.6455 23.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3148 -4.1280 24.6120 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1320 -3.0552 24.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5334 -3.9405 25.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3693 -5.4541 24.8107 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6409 -6.5172 25.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 51.35352899,175.83359179,60.23539170 > 4.51122667,-4.20629813,-53.94209098,-72.39741535,176.36732984,8.14494566 -3.96720140,23.54647068,-2.59887309,0.82196654,-2.85079372 > COC(=O)c1ccccc1S(=O)(=O)NO > 3.28192e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400704/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.7273 > -5.38679 > 1 > -0.721088 > 0.0995052 > 4 > -12.8326 > -0.359119 > 2.02654 > -3.42059 > 5.18313 > 0.808487 > -0.808487 > 0 > 0 > 0.987984 > -0.429884 > 0.135103 > > 0 > -9.36703 > 0 > 0.511312 > -2.82281 > 1.00136 > -5.03191 > -0.624469 > 15 > -0.848485 > receptor > 0.991351 > 0.23093809330268503 > 0.0062240126923266033 > 0.45565217391304347 > dataset_14281034.dat > 15 > 1.0507944728649827 > 0.031168761046529641 > 2.070420184683436 $$$$ CC(C/C(N)=N/O)Nc1cccc(Br)c1__yvvxah1i81bq9 OpenBabel03232010333D 15 15 0 0 0 0 0 0 0 0999 V2000 10.1978 1.9728 24.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 0.4867 24.5723 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1140 -0.4019 24.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0030 -0.4285 23.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9231 0.5233 23.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7625 -1.3817 22.6226 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4797 -1.5057 21.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 0.3737 25.7833 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1600 -0.8593 25.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 -2.0213 26.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -3.1817 26.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7077 -3.1843 26.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -2.0187 26.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 -2.0039 25.9456 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -0.8476 25.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M CHG 2 6 1 8 1 M END > -74.45835525,177.45040775,60.19496746 > -66.15096802,162.97143494,86.77484776,-112.61683012,74.11377869,8.09706617 -1.16858439,25.08869592,0.11944794,0.42315999,0.30409971 > CC(C/C(N)=N/O)Nc1cccc(Br)c1 > 2.80023e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399884/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.2643 > -6.12265 > 1 > -0.909555 > 0 > 4 > -12.4302 > -0.408177 > -2.79315 > -4.07721 > 7.25455 > 0 > 0 > 0 > 0 > -0.754548 > 0.260535 > -0.18621 > > 0 > -14.3485 > 0 > 1.07947 > -3.92013 > 0.908404 > -6.10185 > -0.956568 > 15 > -1.55095 > receptor > 0.998944 > 0.34657753346242082 > 0.06057716324212209 > 0.63257790368271949 > dataset_14281034.dat > 6 > 2.9983309011633796 > 0.29492387461687297 > 5.7017379277098854 $$$$ NS(=O)(=O)c1ccc(CC(=O)C(F)(F)F)cc1__t4luj8zzk4ktr OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 6.4921 -0.7810 17.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7634 0.2304 18.1818 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9605 -0.5729 18.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 1.4107 17.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3585 0.6208 19.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 0.7406 20.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 1.1380 21.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 1.4064 22.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 1.9205 23.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 2.8662 23.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 3.0228 23.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 3.6197 25.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1947 2.7859 26.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 4.4791 25.4586 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 4.3526 25.4015 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0818 1.2559 22.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3891 0.8634 20.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 16 17 2 0 0 0 0 M END > -73.44152909,176.25809172,60.14253569 > -67.13277533,-33.91364355,-35.27255830,13.63823889,-54.06665924,6.48724927 1.71680978,21.73262783,1.23744775,0.30383748,-1.92351866 > NS(=O)(=O)c1ccc(CC(=O)C(F)(F)F)cc1 > 3.87748e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400728/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.1733 > -4.04735 > 1 > -0.954152 > 0.0164962 > 5 > -11.2857 > -0.238079 > -0.813702 > -1.92317 > 5.84564 > 0 > 0 > 0 > 0 > 0.147885 > -0.927524 > -0.0478648 > > 0 > -14.3122 > 0 > 0.987705 > -3.86774 > 0.917324 > -6.24238 > -0.841896 > 17 > -1.12784 > receptor > 0.992274 > 0.30318307185603938 > 0.044225752457763466 > 0.56214039125431525 > dataset_14281034.dat > 3 > 1.5978519725231273 > 0.23668243554106805 > 2.9590215095051868 $$$$ NC(=NO)Nc1cncnc1__4zy9l20nrrpuw OpenBabel03232010343D 11 11 0 0 0 0 0 0 0 0999 V2000 12.8537 2.4061 23.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7005 3.0424 23.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 2.4539 22.2861 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5161 1.0406 22.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7308 0.4578 21.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 -0.8749 21.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1946 -1.6626 21.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9973 -1.1834 22.8809 N 0 3 0 0 0 0 0 0 0 0 0 0 11.1793 0.1460 23.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5527 4.3306 23.4331 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3601 5.0735 23.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 8 1 10 1 M END > -71.18018948,171.89002552,172.63457764 > -163.47126663,-72.23912877,10.88234014,1.49673032,22.54585124,-1.33486932 0.57327666,-3.01157366 > NC(=NO)Nc1cncnc1 > 3.7348e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400243/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1582 > -16.3684 > 1 > -2.70065 > 0 > 1 > -13.5863 > -1.48804 > -1.47639 > -4.33633 > 5.23484 > 0 > 0 > 0 > 0 > 0.691778 > -0.443637 > -0.134217 > > 0 > -2.31335 > 0 > 1.21346 > -0.649615 > 0.00473767 > -0.735074 > -0.210304 > 11 > -1.83256 > receptor > 0.999907 > 0.27439335171425666 > 0.072634722830291792 > 0.4761519805982215 > dataset_14281034.dat > 13 > 2.5596395304545703 > 0.40776437605825222 > 4.7115146848508891 $$$$ CC(N)(CO)Cc1ccccc1S(N)(=O)=O__lartplshcczqe OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5463 4.8921 21.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9014 4.4003 23.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3813 4.4139 23.1038 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3982 5.4249 24.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8175 5.0041 25.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3383 2.9977 23.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8559 2.7482 23.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9985 3.8673 23.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6119 3.7251 23.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0439 2.4582 22.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8609 1.3335 22.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2580 1.4690 23.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2354 -0.0746 22.9681 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 -0.9470 21.8015 N 0 5 0 0 0 0 0 0 0 0 0 0 12.5928 0.3820 22.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0048 -0.6181 24.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 2 3 1 14 -1 M END > -70.91955671,173.37264683,-63.31658508 > 77.72021192,-175.93077062,-52.04536823,178.13520714,-22.71152235,-134.00676230 71.71325729,11.32964221,2.39135630,23.16827364,1.10735303,-0.05501820,0.11278372 > CC(N)(CO)Cc1ccccc1S(N)(=O)=O > 1.77815e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401168/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.9214 > -15.8337 > 1 > -1.8943 > 0 > 5 > -19.793 > -0.989604 > -0.741905 > -5.67529 > 8.98752 > 0.291143 > -0.291143 > 0 > 0 > 1.10586 > 0.00112801 > -0.046369 > > 0 > -2.34583 > 0 > 0.872146 > -0.642152 > -0.598588 > -0.146614 > 16 > -1.18259 > receptor > 0.995392 > 0.3545741872966936 > 0.11588948294739873 > 0.59325889164598844 > dataset_14281034.dat > 2 > 2.9641949712757052 > 0.49610191008395016 > 5.4322880324674596 $$$$ Cc1ccncc1CN=C(N)NN__f1616vc1r3jro OpenBabel03232010343D 13 13 0 0 0 0 0 0 0 0999 V2000 13.2129 -1.3888 21.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1036 -1.2384 22.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2314 -2.3215 22.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1770 -2.2097 23.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9998 -1.0681 24.4472 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8112 -0.0056 24.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8917 -0.0476 23.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7600 1.1830 23.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9314 2.3398 22.8954 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2666 3.6232 23.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4163 3.9290 23.8142 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4087 4.6351 22.8216 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7333 5.9694 23.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 5 1 9 1 M END > -70.26273455,172.06873448,172.16024315 > 124.65399223,152.84197897,-48.82230311,11.77463045,1.17431125,23.24815671 -1.73525569,0.52868393,0.07463770 > Cc1ccncc1CN=C(N)NN > 1.9084e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401454/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.4418 > -15.239 > 1 > -2.0143 > 0 > 3 > -16.7904 > -1.17223 > 0.115151 > -0.223455 > 3.87523 > 0.00158563 > -0.0144871 > 0 > 0 > 0.221487 > -0.996305 > 0.00885776 > > 0 > -2.31793 > 0 > 1.14245 > -0.637662 > -0.721107 > -0.178302 > 13 > -1.34168 > receptor > 0.992998 > 0.47668574180295664 > 0.36385307000817962 > 0.58951841359773371 > dataset_14281034.dat > 6 > 3.9289486519545243 > 1.2963730267074902 > 6.561524277201559 $$$$ C=CCSC(CC(=N)N)c1ccccc1__8hyv07wfdv5gv OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 11.0167 -1.8529 22.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4708 -0.9296 23.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1102 0.3755 23.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9679 1.7016 23.0363 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9691 3.2529 23.3634 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1401 3.3411 22.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0005 4.5632 22.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1089 4.5362 23.1791 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5893 5.6694 21.8939 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0572 4.4938 23.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5367 5.7375 23.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7078 6.8603 23.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 6.7816 23.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9068 5.5923 22.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7374 4.4671 22.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 9 1 M END > -69.91615227,172.26580543,-63.51901849 > 122.33803870,-173.50164616,69.31655379,178.15239967,168.59476371,95.31408694 10.72602887,3.46679571,23.03474709,1.45899699,-0.12967244,-3.11232702 > C=CCSC(CC(=N)N)c1ccccc1 > 3.46775e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401526/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7445 > -16.137 > 1 > -2.74694 > 0 > 6 > -18.1974 > -1.0758 > -7.25663 > -0.00704975 > 2.21128 > 0 > 0 > 0 > 0 > -7.2531 > 5.62164 > -0.483775 > > 0 > -2.35087 > 0 > 0.856719 > -0.632723 > -0.627975 > -0.156725 > 15 > -1.7163 > receptor > 0.992032 > 0.36866204440324241 > 0.12500232394234714 > 0.6123217648641377 > dataset_14281034.dat > 13 > 3.109583561704155 > 1.1176391549710221 > 5.1015279684372885 $$$$ N/C(CCCNCc1ccc(Br)cc1)=N/O__lbjfgwab7bftw OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 14.0791 4.4372 23.5071 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7815 4.6631 23.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8876 3.4986 23.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3730 2.9231 22.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 2.1329 22.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 0.8917 23.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2527 -0.0673 23.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4058 -1.2588 23.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 -1.1667 25.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1724 -2.2823 26.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 -3.4953 25.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7417 -5.0091 26.7454 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 -3.6032 24.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8619 -2.4878 23.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3159 5.8707 23.1283 N 0 3 0 0 0 0 0 0 0 0 0 0 10.9559 6.1635 23.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > 57.44343368,75.23371142,60.61910114 > -101.47768585,-157.32720230,-70.07810521,-161.65149186,-170.52187014,77.49264858 -80.83562325,10.47133330,-0.44747900,24.55737492,-1.26408504,0.67431177,2.60594236 > N/C(CCCNCc1ccc(Br)cc1)=N/O > 1.78839e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400386/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.2847 > -17.4213 > 1 > -3.15157 > 0 > 6 > -18.106 > -1.08883 > -1.73391 > -1.19079 > 6.04511 > 0 > 0 > 0 > 0 > -1.13851 > -0.582182 > -0.108369 > > 0 > 0.870528 > 0 > 1.14278 > 0.179908 > -0.600399 > 0.054408 > 16 > -1.1428 > receptor > 0.998744 > 0.37228040835812914 > 0.28158606602667619 > 0.46297475068958205 > dataset_14281034.dat > 5 > 3.0753565206530733 > 1.0004673347210262 > 5.150245706585121 $$$$ NC(=NCc1ccccc1)NCCc1ccccn1__gcmh7q1w6sub3 OpenBabel03232010343D 19 20 0 0 0 0 0 0 0 0999 V2000 14.2163 4.5270 22.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0295 4.7978 23.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1040 3.8511 23.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8521 2.5405 23.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3819 1.3128 23.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6916 0.0462 23.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6242 -0.3515 22.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8758 -1.4817 21.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2262 -2.1742 22.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3641 -1.7189 24.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 -0.6305 24.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7999 6.0879 23.8173 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6152 6.6154 24.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0607 7.1154 25.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9107 8.4745 26.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3780 8.9729 27.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9950 8.1190 28.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1336 6.7635 27.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6676 6.2622 26.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 12 1 M END > -70.53824063,78.61810129,62.62468610 > 100.83361282,158.25313103,55.64014379,112.94792537,118.44406928,12.08181471 3.65008727,24.50917596,-1.14571253,-1.16676136,-2.34999367 > NC(=NCc1ccccc1)NCCc1ccccn1 > 1.79084e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400734/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.3841 > -18.1871 > 1 > -1.16324 > 0.216978 > 5 > -25.717 > -0.957217 > -0.586718 > 0.969899 > 6.47908 > 0 > 0 > 0 > 0 > -1.07167 > -0.253323 > -0.0308799 > > 0 > -1.61022 > 0 > 2.16596 > -0.548688 > 0.120455 > -1.42994 > -0.0847485 > 19 > -1.07285 > receptor > 0.998367 > 0.35866259964776409 > 0.15206291098491276 > 0.56526228831061542 > dataset_14281034.dat > 2 > 3.1413219214275925 > 0.71921709271695455 > 5.5634267501382304 $$$$ CCC(CNC(=N)NCc1ccccc1)N(C)C__b0uh2vx15w30t OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 5.3365 2.4087 21.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 2.1768 21.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 2.8008 20.9835 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4773 1.8727 19.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 2.0781 18.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 1.3448 18.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 1.7634 17.4655 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7964 0.2398 19.1485 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7733 -0.7957 18.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 -1.6318 20.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9766 -1.1942 20.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 -1.9949 22.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6488 -3.2374 22.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -3.6746 21.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -2.8767 20.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 3.0744 21.8078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 3.8813 21.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 1.8369 22.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M CHG 1 7 1 M END > -70.24061642,170.98163075,-63.60704135 > 81.66726996,-82.88912873,170.00622626,95.71188830,163.85571703,-81.17203994 4.35341383,0.55719919,20.43459915,2.71083435,0.78250437,-0.99595426 > CCC(CNC(=N)NCc1ccccc1)N(C)C > 2.06405e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401590/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -10.136 > -8.99166 > 1 > -0.376346 > 0 > 6 > -19.1121 > -0.499537 > 1.20655 > 2.89346 > 6.41106 > 0.0138478 > -0.0138478 > 0 > 0 > -0.287265 > 2.32142 > 0.0670304 > > 0 > -2.35086 > 0 > 0.99243 > -0.639936 > -0.671287 > -0.130603 > 18 > -0.56311 > receptor > 0.997783 > 0.44775054964892513 > 0.098812966823149176 > 0.79668813247470105 > dataset_14281034.dat > 14 > 1.5291695902253846 > 0.17051498689891009 > 2.8878241935518592 $$$$ NC(=NCCc1ccccn1)NCc1ccccc1__jf4yu6n0ue9no OpenBabel03232010343D 19 20 0 0 0 0 0 0 0 0999 V2000 5.9768 1.7371 16.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 1.3967 17.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 0.4239 18.5291 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2569 -0.0803 18.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -0.6821 19.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 -0.5091 20.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3324 -1.0688 21.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -1.7863 22.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0999 -1.9408 21.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -1.3906 20.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 2.0763 18.1058 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5836 1.8540 19.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 2.6028 19.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 2.4104 20.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 3.4723 21.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 3.2675 22.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 2.0164 23.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 1.0131 22.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 1.1829 21.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 11 1 M END > -71.42662983,171.44892394,171.97945375 > 155.51387361,-142.03598267,-172.60365556,-177.16750383,109.95775489,4.68139755 0.86729635,20.27904915,0.03485190,0.47464529,-1.18428073 > NC(=NCCc1ccccn1)NCc1ccccc1 > 4.00596e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400639/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8551 > -17.8211 > 1 > -2.62409 > 0 > 5 > -19.2992 > -0.937953 > 0.278077 > 0.141486 > 5.72694 > 0 > 0 > 0 > 0 > 0.207334 > -0.605461 > 0.0146356 > > 0 > -2.31206 > 0 > 1.32259 > -0.653719 > -0.750704 > -0.121687 > 19 > -1.045 > receptor > 0.996039 > 0.41140181404705045 > 0.023348092703901292 > 0.79945553539019965 > dataset_14281034.dat > 14 > 2.0144393034137957 > 0.20408618487915528 > 3.8247924219484348 $$$$ C[C@@H](O)[C@H](N)c1ccc(S(N)(=O)=O)cc1__wyhprzigi1g22 OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 10.9964 5.6191 23.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3007 5.3673 23.0796 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1164 5.3647 21.6566 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0594 4.0777 23.4865 C 0 0 2 0 0 0 0 0 0 0 0 0 14.3660 4.1215 22.7499 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3265 2.7869 23.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0760 2.8331 22.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3516 1.6621 22.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8743 0.4404 22.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8798 -1.0516 22.5292 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8024 -2.0584 21.7247 N 0 5 0 0 0 0 0 0 0 0 0 0 9.6084 -1.4543 23.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7313 -0.5323 21.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1195 0.3633 23.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8488 1.5311 23.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 6 0 0 0 4 2 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 5 1 11 -1 M END > -68.71773107,174.46123607,171.74670560 > 58.39893861,2.08010287,175.42360135,-173.83243659,125.84524432,-84.48005743 11.29804307,1.71744622,22.77436881,1.14339493,-0.17739827,-0.01982898 > C[C@@H](O)[C@H](N)c1ccc(S(N)(=O)=O)cc1 > 2.68418e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401195/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.8354 > -19.1737 > 1 > -3.10267 > 0 > 4 > -18.0247 > -1.27825 > -0.398048 > -3.12835 > 6.1001 > 0.109638 > -0.109638 > 0 > 0 > 0.793357 > -0.750706 > -0.0265366 > > 0 > -2.26358 > 0 > 0.881302 > -0.610181 > -0.629617 > -0.150905 > 15 > -1.45569 > receptor > 0.994987 > 0.38905629829375998 > 0.17512346615273747 > 0.60298913043478253 > dataset_14281034.dat > 13 > 3.4120342548181628 > 0.8937602142029879 > 5.9303082954333384 $$$$ CCC(F)(F)CN=C(N)NCc1ccccc1__bkmqsqsdx98fq OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 5.6856 -6.3571 26.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -7.0907 27.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 -6.3280 28.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -5.0418 28.7735 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3529 -6.8892 29.9104 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0532 -6.3319 28.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 -5.5075 27.2115 N 0 3 0 0 0 0 0 0 0 0 0 0 9.2915 -5.8561 26.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8078 -7.0929 26.1594 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6521 -4.9850 25.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5199 -3.5262 25.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6226 -2.9068 23.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8088 -2.2805 23.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8916 -1.6715 22.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8027 -1.7086 21.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -2.3603 21.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5398 -2.9574 23.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -70.88474325,78.16357155,60.02367400 > 52.07039582,70.57682289,-135.02131017,-163.10911819,-102.40806962,8.33005429 -4.77009609,25.87460377,2.00744277,-0.18390002,2.27142043 > CCC(F)(F)CN=C(N)NCc1ccccc1 > 2.06405e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401590/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.2436 > -13.2822 > 1 > -2.1289 > 0 > 5 > -16.4439 > -0.781304 > -7.35562 > 1.35042 > 5.13703 > 0 > 0 > 0 > 0 > -8.03083 > 7.52761 > -0.432683 > > 0 > -1.60581 > 0 > 2.09707 > -0.553031 > 0.126879 > -1.40844 > -0.0944594 > 17 > -1.30845 > receptor > 0.994661 > 0.31104033873929643 > 0.12186375773889653 > 0.50021691973969629 > dataset_14281034.dat > 15 > 1.7607490162872079 > 0.19144656382895719 > 3.3300514687454594 $$$$ CCCCOCCN=C(N)NCc1ccccc1__rrhyutq8wz9it OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 14.8007 9.0895 29.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8182 8.2830 28.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6984 9.1575 27.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7203 8.3114 27.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3451 7.8780 25.9666 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6096 6.8143 25.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3473 6.3164 24.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9428 4.9453 23.8001 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7994 3.9627 23.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1162 4.2002 23.3576 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3000 2.7361 23.2065 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0731 1.4985 23.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1805 0.3020 23.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0837 0.1419 24.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2712 -0.9872 23.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5235 -1.9525 23.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5844 -1.7814 22.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4131 -0.6629 22.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -166.88939160,174.29882834,-65.40059962 > -178.82367299,-70.08566495,164.36437586,-176.35080074,158.58854969,-135.80997131 170.48918136,-57.01255694,12.35203325,3.97264851,24.75009699,1.18778037,1.14951149 0.82168944 > CCCCOCCN=C(N)NCc1ccccc1 > 2.49904e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401594/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -8.43137 > -11.8759 > 1 > -0.846447 > 0 > 8 > -22.398 > -0.659772 > 2.61609 > 3.52549 > 4.49749 > 0 > 0 > 0 > 0 > 0.853351 > -2.0343 > 0.145339 > > 0 > 0.828438 > 0 > 1.149 > -0.0855567 > 0.544832 > 0.0460244 > 18 > -0.468409 > receptor > 0.993837 > 0.42906111346514886 > 0.24449521993153275 > 0.61362700699876493 > dataset_14281034.dat > 2 > 3.7518088552106588 > 1.477851576280339 > 6.0257661341409792 $$$$ CCCC(N)C(O)CC(C)c1ccccc1__01nps0lkg0h9v OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 8.0703 5.0583 23.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8698 6.0349 22.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 6.6808 23.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 5.7263 24.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8547 5.2707 22.8493 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1252 6.4424 24.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9355 7.2492 24.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4458 7.2309 26.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3441 8.1626 26.9596 C 0 0 1 0 0 0 0 0 0 0 0 0 11.6255 9.4103 27.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9140 7.3747 28.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0913 6.4923 28.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5973 5.7696 29.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9272 5.9193 30.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7605 6.7845 29.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2590 7.5024 28.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 5 1 M END > -68.91349396,81.10679831,173.26120947 > 66.99608685,66.98125656,60.17369780,-75.47644785,-75.44603351,-170.67037284 148.19026628,-42.50468523,11.88564447,6.68085591,26.20668992,2.15140178,-0.43092326 -1.47487129 > CCCC(N)C(O)CC(C)c1ccccc1 > 1.3284e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401506/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -10.3321 > -9.52209 > 1 > -1.08632 > 0 > 6 > -17.2286 > -0.595131 > 0.519786 > -0.227607 > 6.95723 > 0.0558396 > -0.0558396 > 0 > 0 > 0.443735 > 0.79089 > 0.0324866 > > 0 > -1.32983 > 0 > 2.60512 > -0.527786 > 0.0977293 > -1.32657 > -0.0831145 > 16 > -0.645759 > receptor > 0.991992 > 0.16972452679691402 > 0.052902994122004374 > 0.28654605947182366 > dataset_14281034.dat > 2 > 0.60567934336765861 > 0.10694232285418748 > 1.1044163638811297 $$$$ N#Cc1ccc(NCCN=C(N)N)nc1__v670cvvs9qu8n OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 9.1204 -5.7516 25.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3840 -4.6518 25.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7268 -3.3003 24.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3707 -2.2362 25.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7813 -0.9363 25.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5331 -0.7516 24.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1646 0.5281 23.9183 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7041 1.2235 22.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9616 2.7463 22.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3646 3.0848 23.0505 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9773 4.2489 22.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3456 5.2258 22.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2514 4.4367 23.0913 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8792 -1.7482 23.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4668 -3.0049 23.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 7 1 10 1 M END > -69.33232447,169.95132190,173.11256052 > -118.36878185,158.25788843,51.22093721,157.56672027,11.02716030,0.13063816 23.79827055,-1.93429310,0.05559162,-0.25645620 > N#Cc1ccc(NCCN=C(N)N)nc1 > 1.59342e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400964/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.5907 > -19.7528 > 1 > -3.09486 > 0.0479437 > 4 > -18.87 > -1.31686 > -0.557797 > 0.0696308 > 4.70272 > 0 > 0 > 0 > 0 > -0.592613 > -0.188502 > -0.0371865 > > 0 > -2.28008 > 0 > 1.16816 > -0.630184 > 0.0103619 > -0.773348 > -0.152006 > 15 > -1.50605 > receptor > 0.998603 > 0.32900702393243914 > 0.17667724230932266 > 0.48133680555555558 > dataset_14281034.dat > 15 > 2.8044613735837425 > 0.27540110158714798 > 5.3335216455803378 $$$$ COC(=O)c1ccc(NO)cc1__lhho052gt58jb OpenBabel03232010343D 12 12 0 0 0 0 0 0 0 0999 V2000 6.2466 2.5211 22.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6502 2.6810 22.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 3.9123 22.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2447 4.8358 23.1651 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4855 4.0061 23.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0407 5.2459 23.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 5.3862 23.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2750 4.2836 23.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6750 4.4605 23.5002 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3454 5.0637 22.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7148 3.0515 23.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3314 2.9065 22.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > -71.04525015,171.29289970,172.26657284 > 1.32277119,174.16519635,-74.39017814,137.38962201,10.20936755,4.02925291 22.99502872,-2.92427775,-0.00966232,0.25536938 > COC(=O)c1ccc(NO)cc1 > 1.72899e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401121/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -13.1423 > -10.684 > 1 > -1.93024 > 0 > 3 > -12.5212 > -0.890337 > -0.137457 > 0.245892 > 0.956425 > 0 > 0 > 0 > 0 > -0.260403 > 1.71247 > -0.0114548 > > 0 > -2.32078 > 0 > 1.27372 > -0.649365 > 0.000380111 > -0.751697 > -0.193398 > 12 > -1.09519 > receptor > 0.998174 > 0.23443412390617166 > 0.003281203277930432 > 0.46558704453441291 > dataset_14281034.dat > 13 > 1.1368257440934506 > 0.043670126370759232 > 2.2299813618161419 $$$$ NC(CCCOCc1ccccc1)C(O)c1ccncc1__crk0jjsvzc5jd OpenBabel03232010343D 21 22 0 0 0 0 0 0 0 0999 V2000 14.1185 5.2869 22.3041 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8618 4.5372 22.6597 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2280 3.0590 22.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0755 2.0845 23.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5332 0.6322 23.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3679 -0.1822 23.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6814 -1.5447 22.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4338 -2.3761 22.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2394 -3.2141 24.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0703 -3.9651 24.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0855 -3.8885 23.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2682 -3.0624 22.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4358 -2.3095 21.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1635 5.2603 23.8603 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8882 6.4742 24.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6717 5.4785 23.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8518 4.3933 23.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5048 4.6148 23.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9203 5.8261 23.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6896 6.8485 23.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0419 6.7203 23.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 6 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 1 1 M END > -70.82005577,171.22687751,173.41085860 > 169.45737337,-174.55465798,7.38446311,167.16086391,-169.87334615,170.42542978 176.08213255,-105.03582233,66.45098316,53.07542631,10.77731977,2.03234520 23.16001842,-1.38890398,-0.04435967,-3.10116999 > NC(CCCOCc1ccccc1)C(O)c1ccncc1 > 4.3148e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400761/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.08 > -14.1626 > 1 > -0.748727 > 0.0325335 > 8 > -25.1796 > -0.674408 > 0.374728 > 0.135466 > 8.20096 > 0 > 0 > 0 > 0 > 0.306995 > -1.53612 > 0.0178442 > > 0 > -2.2922 > 0 > 1.17719 > -0.646707 > 0.0138513 > -0.751248 > -0.109152 > 21 > -0.765716 > receptor > 0.996296 > 0.46489349644289318 > 0.23614178485432288 > 0.69364520803146346 > dataset_14281034.dat > 2 > 3.389403889113046 > 0.57213296605764863 > 6.2066748121684441 $$$$ CC(NC(=N)NCc1ccccc1)C(F)F__4rtmhnkow4nvz OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 9.9323 6.1354 23.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0614 5.9023 24.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3528 5.6754 23.4627 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9351 4.4588 23.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2650 4.4113 23.1681 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1989 3.3347 23.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6986 2.0183 23.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0379 0.9235 22.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7469 -0.2442 22.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1258 -1.2754 21.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7914 -1.1617 21.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0691 -0.0151 21.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6893 1.0196 22.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1494 7.1105 25.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0457 7.1408 25.9504 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2065 6.9333 25.9938 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M CHG 1 5 1 M END > -70.87041863,171.87649084,-64.26950101 > -104.95914010,68.10036701,-147.08753642,146.48507378,11.70434674,3.53531757 23.57301267,1.60832792,0.01643973,0.38311818 > CC(NC(=N)NCc1ccccc1)C(F)F > 2.83778e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401549/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.7436 > -15.0143 > 1 > -1.2908 > 0 > 4 > -20.0255 > -0.938391 > 0.626932 > 0.469618 > 5.23041 > 0 > 0 > 0 > 0 > 0.392123 > -1.49815 > 0.0391833 > > 0 > -2.35623 > 0 > 1.00781 > -0.6458 > -0.664409 > -0.147264 > 16 > -1.04647 > receptor > 0.995645 > 0.48428792909859131 > 0.31830603669448432 > 0.6502698215026983 > dataset_14281034.dat > 2 > 3.3080554396556994 > 1.0433123286159123 > 5.572798550695488 $$$$ CC(C)(O)CNCc1ccc(S(N)(=O)=O)cc1__flyl3hglw3w54 OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 12.6383 5.2093 21.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9211 4.7306 23.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6459 5.2494 24.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5799 5.2332 23.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8077 3.1907 23.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4894 2.7967 22.5901 N 0 3 0 0 0 0 0 0 0 0 0 0 10.3273 1.3519 22.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0918 1.0304 21.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 1.7524 21.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 1.3902 20.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 0.3393 19.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -0.1210 19.1265 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5652 -1.7620 18.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 0.0178 20.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 0.4866 17.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 -0.3603 19.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1326 -0.0112 20.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 6 1 M END > -73.35193521,170.54258665,63.58847980 > -59.07696321,-92.99578883,169.12885673,-170.74260053,-33.03767801,-148.96282051 161.76530377,8.47416372,1.70167067,21.08656481,0.71770010,-0.34527643,0.33067306 > CC(C)(O)CNCc1ccc(S(N)(=O)=O)cc1 > 3.56728e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401142/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.5312 > -16.1579 > 1 > -1.48388 > 0.0213368 > 6 > -22.6194 > -0.950463 > 0.152407 > 0.725682 > 5.17857 > 0.0331721 > -0.0331721 > 0 > 0 > -0.323219 > -0.522458 > 0.00896515 > > 0 > -2.52575 > 0 > 1.36917 > -0.678582 > -0.90316 > -0.148574 > 17 > -1.09007 > receptor > 0.991491 > 0.35925192299663461 > 0.10747253315213165 > 0.61103131284113754 > dataset_14281034.dat > 3 > 2.7768116516301342 > 0.70609632839106773 > 4.8475269748692007 $$$$ NS(=O)(=O)c1ccc(CNCC(O)C(F)(F)F)cc1__l5utrsi6gps0y OpenBabel03232010343D 19 19 0 0 0 0 0 0 0 0999 V2000 5.2893 -2.1720 19.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -0.8946 18.5191 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6988 -1.4691 17.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 0.0589 18.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -0.2217 19.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 0.7361 20.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5575 1.2522 21.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 0.7933 21.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8598 1.3339 22.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0301 2.8134 22.5316 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2997 3.3631 23.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1540 4.8810 23.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8825 5.1242 23.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3740 5.4936 23.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5142 5.2328 23.2662 F 0 0 0 0 0 0 0 0 0 0 0 0 12.2373 6.8281 24.0355 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4878 4.9839 25.1808 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3014 -0.1764 20.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 -0.6880 19.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 10 1 M END > -69.75190293,171.59301634,-63.53751354 > -72.56304932,-87.53856104,-57.47329265,-159.22173450,-168.74755262,50.90308241 -179.93790375,60.32995697,9.06100342,1.96651089,21.45795326,-2.23366141,-0.27136914 0.48078869 > NS(=O)(=O)c1ccc(CNCC(O)C(F)(F)F)cc1 > 4.22592e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401148/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.5859 > -14.9127 > 1 > -1.84495 > 0.151034 > 7 > -21.7951 > -0.78488 > -8.32298 > -10.8189 > 14.6293 > -0.111252 > -0.162183 > 0 > 0 > -2.53526 > 0.679313 > -0.438052 > > 0 > -2.35015 > 0 > 0.893646 > -0.632322 > -0.647081 > -0.123692 > 19 > -1.34662 > receptor > 0.991030 > 0.31185011197256063 > 0.036006146889341971 > 0.58769407705577925 > dataset_14281034.dat > 3 > 2.637341078989083 > 0.51421741967163381 > 4.7604647383065331 $$$$ CC(C)CC(C)Nc1cccc(S(N)(=O)=O)c1__ors6mg8x0kb3k OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 8.7199 -3.2100 22.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -1.6892 22.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0152 -1.2040 24.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3022 -1.2160 22.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5032 0.3132 22.9812 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9488 0.7167 23.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1687 0.8892 21.6174 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7476 0.8849 21.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 1.6796 21.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 1.7429 21.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0584 1.0438 20.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 0.2467 19.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 -0.5320 18.2274 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4452 -1.6273 18.6053 N 0 5 0 0 0 0 0 0 0 0 0 0 6.0253 0.5817 17.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8241 -1.0632 17.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 0.1165 20.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 2 7 1 14 -1 M END > -63.03704552,171.47151376,-65.52596935 > 174.71451881,173.15499063,70.33968996,65.46557552,-68.52455562,48.53279673 8.05731511,-0.20011605,20.81803865,0.24631085,0.88167001,2.84560456 > CC(C)CC(C)Nc1cccc(S(N)(=O)=O)c1 > 3.56728e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401142/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.7534 > -12.5934 > 1 > -1.84386 > 0 > 6 > -17.7243 > -0.74079 > -0.962774 > 0.203836 > 2.48428 > 0 > 0 > 0 > 0 > -1.06469 > -0.111987 > -0.0566338 > > 0 > -2.19723 > 0 > 0.577677 > -0.53974 > -0.650954 > -0.129249 > 17 > -0.926672 > receptor > 0.990430 > 0.45760880371520385 > 0.15164392170791416 > 0.76357368572249351 > dataset_14281034.dat > 3 > 3.9454920197612053 > 1.2519306532068102 > 6.6390533863156014 $$$$ CC(CCO)CNC(=N)NCc1ccccc1__o02pg9xjhkwvm OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 12.6512 6.6198 24.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2876 5.9270 24.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1889 7.0032 24.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0588 7.6171 25.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1840 8.4321 26.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0733 4.9505 23.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8602 3.7234 23.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5012 2.5009 22.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5212 2.3600 22.0648 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1647 1.4397 23.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1652 0.0968 22.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -0.8418 23.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9782 -2.0958 22.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1491 -3.0301 23.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5495 -2.7272 24.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7850 -1.4927 25.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6219 -0.5556 24.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 9 1 M END > -68.85775413,170.96633732,-65.65743293 > -80.02890091,76.54944524,69.98490204,-70.94969798,149.32445330,-99.30121767 170.69814555,11.02668383,2.54667175,24.03976938,-1.45689131,-0.99078711,-2.92517704 > CC(CCO)CNC(=N)NCc1ccccc1 > 4.38156e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401540/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.5691 > -12.3893 > 1 > -1.2992 > 0 > 6 > -19.372 > -0.728783 > 2.15256 > 1.70795 > 7.24717 > 0 > 0 > 0 > 0 > 1.29859 > -1.48596 > 0.126621 > > 0 > -2.33231 > 0 > 0.961569 > -0.622098 > -0.697963 > -0.137195 > 17 > -0.739356 > receptor > 0.997689 > 0.31441670828044921 > 0.17932893331408378 > 0.44950448324681458 > dataset_14281034.dat > 12 > 3.4942505719506718 > 0.81532661015496877 > 6.1731745337463737 $$$$ CCN(O)Cc1ccc(C(=O)OC)cc1__6bjkbtydepzuj OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 12.0637 5.9459 24.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1107 5.2396 22.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0615 4.0621 22.9323 N 0 3 1 0 0 0 0 0 0 0 0 0 14.3780 4.4765 23.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5498 2.9257 23.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5292 2.0877 23.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7455 0.7149 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8919 -0.0290 22.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7941 0.5803 21.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9452 -0.2587 20.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -1.4726 20.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1083 0.5149 19.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2195 -0.2318 19.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 1.9405 21.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4071 2.6896 22.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 3 1 M END > -71.56923894,171.88564427,61.93138793 > -55.47044532,178.58739855,78.98052263,121.46210943,11.70590807,-177.35919690 10.79382957,1.99381024,22.03665840,0.77771931,-0.56404214,0.10138896 > CCN(O)Cc1ccc(C(=O)OC)cc1 > 1.91086e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401125/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -11.5926 > -10.8371 > 1 > -1.18053 > 0.284728 > 5 > -18.6469 > -0.72247 > 1.8008 > 1.63798 > 0.850021 > 0 > 0 > 0 > 0 > 0.98181 > 1.95284 > 0.120053 > > 0 > -2.55633 > 0 > 1.00892 > -0.654412 > -0.835786 > -0.170422 > 15 > -0.772839 > receptor > 0.997517 > 0.2693272206040902 > 0.0321819492987954 > 0.50647249190938504 > dataset_14281034.dat > 13 > 2.6371081970664858 > 0.22528518763744029 > 5.0489312064955305 $$$$ CN/C(=N/N)NCc1cnccc1C__ep73qigzpies1 OpenBabel03232010343D 14 14 0 0 0 0 0 0 0 0999 V2000 9.4364 -3.4233 25.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8935 -4.2311 26.4261 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1230 -5.5573 26.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5633 -6.2623 27.5808 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6687 -5.7669 28.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 -6.4552 28.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -6.3967 27.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -7.0006 27.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 -7.7303 28.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -7.8685 29.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8678 -7.2186 29.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -7.3820 30.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9144 -6.2341 25.6639 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0395 -7.6315 25.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -71.40686489,78.15794278,61.40830716 > 119.39910950,-59.98661209,-61.07325681,7.31781847,-6.34655188,27.64849133 0.69844583,0.07990308,-0.91073945 > CN/C(=N/N)NCc1cnccc1C > 3.56482e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401392/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.8049 > -15.0149 > 1 > -3.02278 > 0 > 3 > -13.1375 > -1.07249 > -0.177337 > -0.300944 > 4.09104 > 0.0175825 > -0.117656 > 0 > 0 > -0.0866457 > -1.06956 > -0.0126669 > > 0 > -1.61269 > 0 > 2.16022 > -0.559496 > 0.126959 > -1.42531 > -0.115192 > 14 > -1.20035 > receptor > 0.994887 > 0.16511091898524036 > 0.031997269832284972 > 0.29822456813819576 > dataset_14281034.dat > 8 > 0.51502620558720769 > 0.03446298146323231 > 0.99558942971118314 $$$$ C[C@@H](NC(=N)NN)c1cccc(Br)c1__ncw0q5qkucqk9 OpenBabel03232010343D 14 14 0 0 0 0 0 0 0 0999 V2000 10.2386 8.5966 25.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9339 7.2486 25.8458 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0339 7.0165 24.8881 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9673 6.3349 23.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8488 5.7090 23.3340 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0904 6.2571 22.9394 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0650 5.5158 21.7471 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5269 7.1169 27.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8631 6.7333 27.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4180 6.6252 28.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6465 6.9048 29.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3175 7.2854 29.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2635 7.6694 31.1754 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.7545 7.3917 28.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 1 5 1 M END > -70.92495735,172.07359049,171.99648819 > -96.60779451,-129.14197636,-160.11948288,11.40117918,7.07155788,27.53947696 1.34825143,0.35607575,-1.66612433 > C[C@@H](NC(=N)NN)c1cccc(Br)c1 > 2.55843e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400414/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -10.7188 > -9.35505 > 1 > -1.29289 > 0.0481096 > 3 > -13.5998 > -0.668218 > 0.94978 > -0.353747 > 3.86049 > -0.00218536 > -0.0029124 > 0 > 0 > 1.13408 > -0.147734 > 0.0678414 > > 0 > -2.31348 > 0 > 1.22027 > -0.645976 > -0.727297 > -0.165249 > 14 > -0.765625 > receptor > 0.992830 > 0.12681021752278521 > 0.031512571727332461 > 0.22210786331823795 > dataset_14281034.dat > 2 > 0.45716456833354024 > 0.13698061370097253 > 0.77734852296610801 $$$$ C[C@H](CN)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1__gblwqmab72mop OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 10.5455 6.3832 24.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3362 5.0875 23.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8231 5.3777 23.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4831 4.1789 23.0472 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7400 4.3075 22.8417 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 3.6711 23.0409 S 0 0 0 0 0 0 0 0 0 0 0 0 9.0311 3.3257 24.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2674 4.5417 22.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3622 2.1759 22.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 1.6054 21.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3984 0.3118 20.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5838 -0.4045 21.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6474 0.1950 21.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0885 -0.8029 22.1973 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0853 0.1792 22.9301 N 0 5 0 0 0 0 0 0 0 0 0 0 11.5088 -1.8421 23.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4806 -1.2603 20.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5655 1.4906 22.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 M CHG 2 4 1 15 -1 M END > -68.56845822,170.90679202,60.92747845 > -66.48676454,-161.96512369,141.36479481,-33.76908216,-148.87110950,179.71621156 66.37129261,10.68833743,2.08436120,22.60002754,-1.74598524,0.19509395,-2.84019059 > C[C@H](CN)NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 > 2.71121e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401277/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.5004 > -17.0769 > 1 > -2.10105 > 0 > 6 > -21.3333 > -0.948717 > 0.11142 > 0.191056 > 6.5838 > -0.228164 > -0.0446611 > 0 > 0 > 0.791649 > -3.34464 > 0.00619001 > > 0 > -2.5349 > 0 > 0.790077 > -0.618407 > -0.827351 > -0.140828 > 18 > -1.08335 > receptor > 0.991403 > 0.36157807326483316 > 0.061207190613193047 > 0.66194895591647329 > dataset_14281034.dat > 4 > 3.3018643466316626 > 0.23898477195327622 > 6.3647439213100467 $$$$ Cc1ccncc1CNCC(C)/C(N)=N/O__b7eou2vk0u25q OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 10.6573 0.0046 22.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3453 0.2307 21.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9667 -0.6603 20.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7729 -0.4563 19.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 0.5703 20.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 1.4268 20.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4979 1.3131 21.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7668 2.3449 22.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0075 3.0823 22.5083 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2299 4.2231 23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6645 4.7792 23.2074 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8934 5.9325 24.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7601 3.7401 23.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0193 4.1155 23.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3638 2.5068 23.6506 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2602 1.4639 23.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 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 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -68.80538422,172.49086693,171.63609759 > 62.46340944,172.00247459,168.89586579,-177.73720385,-179.37546455,-85.02184179 10.39722675,2.21235562,22.35977696,-2.38879991,-0.34207638,0.31880160 > Cc1ccncc1CNCC(C)/C(N)=N/O > 1.68066e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401352/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.021 > -16.7083 > 1 > -2.26695 > 0 > 5 > -19.4006 > -1.04427 > -1.029 > -3.17877 > 5.58374 > 0.279793 > -0.759874 > 0 > 0 > -0.390908 > 0.75671 > -0.0643123 > > 0 > -2.2837 > 0 > 1.02063 > -0.617684 > -0.693891 > -0.142731 > 16 > -1.25131 > receptor > 0.999899 > 0.29546626068819098 > 0.023994851999688153 > 0.56693766937669376 > dataset_14281034.dat > 13 > 2.743686774575965 > 0.20503888613231885 > 5.2823346630196104 $$$$ COC(=O)c1ccc(CC(O)CN)cc1__5z09nt77ha6t3 OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 8.2299 -4.7967 24.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 -3.5972 24.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1982 -3.1000 23.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 -3.5503 22.0706 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0664 -1.8898 23.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2395 -1.2379 24.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0348 -0.0900 24.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6848 0.4196 23.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5515 1.6596 23.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 2.9169 22.8836 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6234 3.1955 23.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7007 4.1774 23.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8296 5.3459 22.7311 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4986 -0.2305 22.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6981 -1.3772 22.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -69.35504959,170.78165702,173.56879676 > 2.73794711,-17.49365893,-101.76706213,58.42469241,-61.73493552,-170.77016622 -58.49186494,10.62757624,-0.06794314,23.27037469,2.56756939,-1.11616679,-2.25831905 > COC(=O)c1ccc(CC(O)CN)cc1 > 3.00899e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401118/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.7909 > -9.21436 > 1 > -1.06927 > 0 > 5 > -15.9788 > -0.614291 > -1.29945 > -2.67753 > 4.95628 > 0.160196 > -0.254058 > 0 > 0 > -0.505349 > 1.62034 > -0.0866299 > > 0 > -2.27709 > 0 > 1.06584 > -0.628974 > 0.0156923 > -0.749961 > -0.151806 > 15 > -0.852727 > receptor > 0.995296 > 0.39721010839801496 > 0.25094646705541973 > 0.54347374974061013 > dataset_14281034.dat > 2 > 3.7703906710709685 > 1.4596991909502774 > 6.0810821511916577 $$$$ NS(=O)(=O)c1ccc(CCC(O)C(=O)O)cc1__vuoizhxxkgsbw OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 5.7543 -0.7895 17.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9953 0.7772 18.1164 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2785 0.7842 18.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 1.6136 16.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 0.9643 19.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 1.7770 19.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 1.9544 19.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 1.3301 21.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 1.5247 22.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 2.5881 23.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 2.7336 24.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 1.4846 25.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 3.8850 25.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 3.6332 26.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 4.9387 25.2137 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8294 0.5061 21.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 0.3234 20.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 15 -1 M END > -70.42823200,170.58693199,-63.00776713 > 51.55472885,-107.61037981,-98.83959302,-176.66697398,62.83162838,62.25792623 -76.99928586,3.57301748,1.69969841,21.25482189,0.03445576,-1.02230708,2.82161182 > NS(=O)(=O)c1ccc(CCC(O)C(=O)O)cc1 > 2.42449e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401230/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.8961 > -9.15378 > 1 > -1.36388 > 0 > 6 > -15.9166 > -0.538458 > -5.39694 > -8.57405 > 11.7809 > 0 > 0 > 0 > 0 > -1.10991 > -0.0989884 > -0.317467 > > 0 > -2.3454 > 0 > 1.02539 > -0.643105 > -0.671539 > -0.137965 > 17 > -0.993889 > receptor > 0.994163 > 0.43729802170019422 > 0.055791844404496166 > 0.8188041989958923 > dataset_14281034.dat > 14 > 1.5234398986389992 > 0.27391510144206793 > 2.7729646958359302 $$$$ C[C@H](NC(N)=NN)c1ccccc1Br__innck9vu3xk66 OpenBabel03232010343D 14 14 0 0 0 0 0 0 0 0999 V2000 8.4891 -2.2954 22.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9607 -0.9004 21.7117 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8775 -0.7281 20.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9555 0.0012 19.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9929 0.6786 20.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 0.0458 18.2172 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9894 0.7149 17.5041 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3832 -0.5596 22.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4304 -1.4723 21.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7498 -1.1715 22.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0515 0.0510 22.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0396 0.9802 23.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7194 0.6843 22.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4367 2.0583 22.9984 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 6 1 M END > -70.35872518,172.58279322,61.28700326 > 47.48910250,105.76320457,79.83811185,9.55667544,0.43021322,21.61228628,-2.57928181 -0.64092942,0.68920316 > C[C@H](NC(N)=NN)c1ccccc1Br > 2.55843e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400414/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.9828 > -17.8243 > 1 > -2.03585 > 0 > 3 > -19.3024 > -1.27316 > -0.604836 > 0.215823 > 3.62657 > -0.00828516 > -0.0133848 > 0 > 0 > -0.684578 > -0.897437 > -0.0432026 > > 0 > -2.55369 > 0 > 0.823309 > -0.637482 > -0.797902 > -0.182406 > 14 > -1.49877 > receptor > 0.993408 > 0.42314165628109024 > 0.22332087457493738 > 0.62296243798724316 > dataset_14281034.dat > 12 > 4.07270923683381 > 1.3267127291167582 > 6.8187057445508632 $$$$ CC(C(N)=NO)N(C)C(=O)NCc1ccccc1__ozv3425xbzm85 OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 9.9693 1.8038 21.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2042 0.3646 22.4660 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7037 -0.0565 22.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0814 -0.9839 21.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5579 0.5508 23.1816 N 0 3 0 0 0 0 0 0 0 0 0 0 13.9210 0.2808 23.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5501 0.2472 23.8399 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1288 -0.8616 24.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1234 0.2759 23.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6330 1.3224 24.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 -0.8599 23.6167 N 0 5 0 0 0 0 0 0 0 0 0 0 6.0810 -0.8007 23.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 -1.2823 21.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 -2.6489 21.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 -3.0901 20.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 -2.1618 19.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -0.7972 19.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -0.3578 20.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 3 5 1 7 1 11 -1 M END > -70.24092761,171.77871130,170.96917354 > -111.67635059,-157.32602718,117.67670668,-106.15397119,-166.78926295,112.08872196 80.33809780,8.65448480,-0.44285499,22.37767121,0.40420044,0.10261986,1.08912904 > CC(C(N)=NO)N(C)C(=O)NCc1ccccc1 > 4.11409e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401528/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.7508 > -10.8819 > 1 > -1.27728 > 0 > 6 > -17.9391 > -0.604548 > -8.5986 > -7.82916 > 17.7258 > 0.485574 > -0.485574 > 0 > 0 > -6.33497 > 6.83117 > -0.4777 > > 0 > -2.27032 > 0 > 1.25853 > -0.63812 > -0.729983 > -0.126129 > 18 > -1.20838 > receptor > 0.999928 > 0.35910815939278939 > 0 > 0.71821631878557879 > dataset_14281034.dat > 12 > 3.3117221804869672 > 0.12350922237063131 > 6.4999351386033029 $$$$ NS(=O)(=O)c1cccc(B(O)O)c1__ce1hbxkle0lew OpenBabel03232010343D 13 13 0 0 0 0 0 0 0 0999 V2000 11.9997 -2.5013 22.9089 N 0 5 0 0 0 0 0 0 0 0 0 0 12.5257 -0.9850 22.1735 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9881 -0.8136 22.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6656 -1.2864 20.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5170 0.4626 22.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1275 0.3980 22.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3470 1.5317 22.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9551 2.7337 22.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3488 2.8133 23.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0039 4.1910 23.5460 B 0 0 0 0 0 0 0 0 0 0 0 0 13.1061 4.1857 24.5112 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6278 5.4592 22.9123 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1296 1.6643 22.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 1 1 -1 M END > -69.89467516,172.92471568,61.29283697 > 110.12284887,-47.23572336,139.19035120,57.14606311,-26.51284570,11.87023725 1.13889618,22.69108628,1.42638490,0.16298029,-2.88848769 > NS(=O)(=O)c1cccc(B(O)O)c1 > 4.25623e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401220/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.3986 > -13.0654 > 1 > -1.95575 > 0 > 3 > -14.8158 > -1.00503 > 0.215738 > 0.952791 > 2.88512 > 0 > 0 > 0 > 0 > -0.260658 > -1.15958 > 0.0165952 > > 0 > -2.549 > 0 > 0.755494 > -0.630579 > -0.782782 > -0.196077 > 13 > -1.18451 > receptor > 0.995290 > 0.39738089940796095 > 0.18310868228475657 > 0.61165311653116539 > dataset_14281034.dat > 13 > 3.2671865547913499 > 0.81329761804171208 > 5.7210754915409883 $$$$ N=C(N)NCCc1cccc(Br)c1__8xu0yuyskf5yu OpenBabel03232010343D 13 13 0 0 0 0 0 0 0 0999 V2000 13.4349 6.0926 22.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2613 4.8369 22.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1442 4.3259 23.6429 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2135 4.1231 22.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9429 2.7329 22.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 2.4580 22.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0765 1.1169 22.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5206 -0.0678 22.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2149 -1.3091 22.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4648 -1.3812 21.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0191 -0.2084 20.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 -0.2993 19.0183 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.3205 1.0361 21.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 3 1 M END > -70.76808074,172.49879391,-64.61081047 > 141.99828291,137.95294848,69.00845727,10.21013848,1.33830562,21.23980417 0.28075905,-0.86763029,-0.61874231 > N=C(N)NCCc1cccc(Br)c1 > 3.25516e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400370/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.374 > -16.1464 > 1 > -2.06119 > 0 > 3 > -17.5383 > -1.24203 > 2.12627 > 4.36975 > 3.1629 > 0 > 0 > 0 > 0 > -0.0586074 > -0.356838 > 0.163559 > > 0 > -2.35392 > 0 > 0.966048 > -0.64287 > -0.651189 > -0.181071 > 13 > -1.25954 > receptor > 0.994831 > 0.24554853532452614 > 0 > 0.49109707064905228 > dataset_14281034.dat > 3 > 2.4457136573784357 > 0.12081496891018517 > 4.7706123458466871 $$$$ CC(C)(N)C(O)c1ccccc1S(N)(=O)=O__zhrghbu84q708 OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5493 5.0829 24.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8822 4.4710 23.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2713 5.4385 22.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3677 4.4236 23.0584 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2983 3.0388 22.8715 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9422 2.2080 23.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8018 2.6707 22.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9863 3.7502 23.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5973 3.6802 23.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 2.5192 23.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6817 1.4385 22.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0919 1.4809 22.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7776 -0.1961 22.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0064 -1.1143 23.2370 N 0 5 0 0 0 0 0 0 0 0 0 0 10.5150 -0.4804 20.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1863 -0.0806 22.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 1 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 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 2 4 1 14 -1 M END > -70.89417034,80.37083818,172.23158500 > 175.82172747,-63.00177137,-171.95137903,-13.28757631,124.66428667,-55.49459161 11.14280632,2.16820333,22.82102963,1.05337567,0.01341121,0.20981017 > CC(C)(N)C(O)c1ccccc1S(N)(=O)=O > 3.56728e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401142/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.3977 > -16.3919 > 1 > -2.01085 > 0 > 4 > -18.955 > -1.02449 > -13.6325 > -8.0113 > 11.6013 > 0.66466 > -1.60645 > 0 > 0 > -11.8867 > 11.107 > -0.852033 > > 0 > -1.3733 > 0 > 2.74042 > -0.553149 > 0.0958637 > -1.34212 > -0.0858311 > 16 > -1.96235 > receptor > 0.994113 > 0.30304879443548954 > 0.022223129996520201 > 0.58387445887445888 > dataset_14281034.dat > 13 > 2.7188440703138408 > 0.16714847581589096 > 5.2705396648117917 $$$$ C[C@@H](N=C(N)NCc1ccccc1)c1ccncc1__whxz1y44xogul OpenBabel03232010343D 19 20 0 0 0 0 0 0 0 0999 V2000 12.8298 5.0950 21.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7705 4.6395 22.9776 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0442 3.2945 23.5265 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5982 2.1332 22.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6827 2.1306 22.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0867 0.9603 23.4484 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1411 -0.2673 22.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9524 -1.1751 22.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1303 -1.5734 21.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0299 -2.4088 21.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -2.8486 23.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 -2.4569 24.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6364 -1.6305 24.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 5.6324 24.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6457 5.6602 25.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4767 6.5006 26.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4138 7.3130 26.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 7.2897 25.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5600 6.4884 24.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 3 1 M END > -70.13599806,171.98396623,172.02391064 > -89.93420037,-75.90296982,-92.92344047,121.76839840,11.15232400,2.38249239 23.61580249,-1.18491891,-1.02534633,-2.56943339 > C[C@@H](N=C(N)NCc1ccccc1)c1ccncc1 > 2.51911e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400684/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.2244 > -20.1617 > 1 > -1.22581 > 0 > 4 > -25.394 > -1.06114 > -0.750342 > -0.10235 > 5.35189 > 0 > 0 > 0 > 0 > -0.699167 > -0.938808 > -0.0394917 > > 0 > -2.31228 > 0 > 1.14705 > -0.63627 > -0.72249 > -0.121699 > 19 > -1.22233 > receptor > 0.992191 > 0.3129647868272919 > 0.0056974011836053232 > 0.6202321724709785 > dataset_14281034.dat > 2 > 3.3623988065472563 > 0.67399088285657749 > 6.0508067302379356 $$$$ C[C@H](N)C(O)C(CO)c1ccccc1__oyur0fyu5sju8 OpenBabel03232010343D 14 14 0 0 0 0 0 0 0 0999 V2000 12.1485 5.4893 22.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8111 4.2251 23.1790 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2332 4.2346 22.6501 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2466 2.8467 22.7445 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3136 1.9390 23.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8728 2.3647 23.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6856 3.2826 22.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6230 4.4036 23.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5675 0.9592 22.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0814 0.8080 21.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7878 -0.4620 20.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9780 -1.5916 21.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4783 -1.4591 23.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7762 -0.1930 23.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 3 1 M END > -71.19839519,80.33483032,60.90939009 > 166.47452030,177.82162890,-176.27699004,60.04175965,-80.34349502,-78.91294890 -178.49598413,11.26535288,2.06315606,22.73184981,1.15020124,0.03046950,0.17541212 > C[C@H](N)C(O)C(CO)c1ccccc1 > 2.24509e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401547/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.3407 > -16.4884 > 1 > -2.34442 > 0 > 4 > -17.9174 > -1.17775 > -0.245455 > -3.06922 > 6.27335 > 0.237183 > -0.285821 > 0 > 0 > 0.48273 > -0.354599 > -0.0175325 > > 0 > -1.60684 > 0 > 2.47624 > -0.556926 > 0.096366 > -1.43324 > -0.114774 > 14 > -1.31005 > receptor > 0.990961 > 0.33594526578589434 > 0.13283966968628119 > 0.53905086188550755 > dataset_14281034.dat > 5 > 2.9104200043138735 > 0.40206394274745788 > 5.4187760658802899 $$$$ NN=C(N)Nc1ccc(S(N)(=O)=O)cc1__et8e3hu0u1k6d OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 13.9757 6.8947 21.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2818 5.5806 22.1960 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2943 4.7926 22.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0820 5.3244 22.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5651 3.5022 23.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5869 2.4728 22.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3011 2.7125 22.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3702 1.6778 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7328 0.3929 22.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5346 -0.9105 22.7149 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -2.0973 21.9015 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3005 -1.4099 24.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4692 -0.4908 21.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0135 0.1408 23.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9478 1.1816 23.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 2 1 M END > -69.01441142,171.48562633,62.48155652 > 56.11193930,6.69211847,129.78844598,172.26133367,11.45848252,1.75909128,22.68969918 1.01252403,-0.24646030,-0.18907240 > NN=C(N)Nc1ccc(S(N)(=O)=O)cc1 > 1.71793e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401174/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.8072 > -17.9877 > 1 > -2.63211 > 0 > 4 > -18.4385 > -1.19918 > -1.27665 > -4.8015 > 6.7997 > 0.00338271 > -0.00338271 > 0 > 0 > 1.11261 > -1.17648 > -0.0851097 > > 0 > -2.54291 > 0 > 0.805433 > -0.623004 > -0.827412 > -0.169527 > 15 > -1.45381 > receptor > 0.999652 > 0.32361908015995067 > 0.15745092627734808 > 0.4897872340425532 > dataset_14281034.dat > 5 > 3.1850957596665426 > 0.73691433645032411 > 5.633277182882761 $$$$ COC(=O)c1ccc(CN(C)O)cc1__n35bpycfkbmeb OpenBabel03232010343D 14 14 0 0 0 0 0 0 0 0999 V2000 9.8034 10.0545 29.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5123 9.1662 28.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 8.9612 27.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8664 9.4516 27.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7238 8.0218 26.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2651 7.7052 25.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9638 6.7958 24.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1450 6.1963 25.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8798 5.1781 24.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5765 5.2432 23.0098 N 0 3 1 0 0 0 0 0 0 0 0 0 13.5567 4.5104 22.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2240 4.7750 22.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6089 6.5279 26.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9034 7.4309 27.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 10 1 M END > -69.52476394,79.54098292,61.00861250 > -0.05889152,-179.20398158,21.60519949,164.12718860,171.35933257,11.26627526 7.13228404,25.89325998,-1.97319708,0.46934665,-2.05089993 > COC(=O)c1ccc(CN(C)O)cc1 > 2.39132e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401164/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -9.80311 > -7.89044 > 1 > -0.91365 > 0 > 4 > -14.184 > -0.563603 > -0.308285 > 0.266116 > 0.989957 > 0 > 0 > 0 > 0 > -0.441343 > 1.92021 > -0.0220204 > > 0 > -1.60439 > 0 > 2.18619 > -0.535751 > 0.10747 > -1.41329 > -0.114599 > 14 > -0.700222 > receptor > 0.998714 > 0.17673583871211429 > 0.068496511861314696 > 0.28497516556291391 > dataset_14281034.dat > 2 > 0.57470099722744239 > 0.14057366095896556 > 1.0088283334959192 $$$$ N=C(N)NCc1ncccn1__thfwe1krao2b4 OpenBabel03232010343D 11 11 0 0 0 0 0 0 0 0999 V2000 12.1350 5.0111 22.1626 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8507 4.0407 22.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0860 4.3236 23.1452 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3026 2.8119 22.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9374 1.6402 23.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1218 0.3747 23.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3392 -0.3527 22.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5864 -1.4643 22.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6030 -1.8369 22.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4090 -1.0302 24.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1717 0.0610 24.2450 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M CHG 2 3 1 11 1 M END > -70.46379602,171.21778729,172.24232923 > -173.73350728,86.94604350,12.08025561,1.36431321,23.02746635,1.12138583,0.72342839 0.23113759 > N=C(N)NCc1ncccn1 > 3.01841e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400226/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.2491 > -19.6156 > 1 > -3.24681 > 0 > 2 > -15.9765 > -1.78324 > 3.6865 > 0.289892 > 3.31904 > 0.898959 > -0.898959 > 0 > 0 > 0.485087 > -1.04059 > 0.335136 > > 0 > -2.32 > 0 > 1.22322 > -0.642252 > 9.22106e-05 > -0.748416 > -0.210909 > 11 > -1.65901 > receptor > 0.998315 > 0.32775211464921028 > 0.18301415556047385 > 0.47249007373794671 > dataset_14281034.dat > 6 > 3.0622996943025433 > 0.66264868373140484 > 5.4619507048736802 $$$$ CC(C)C(C)(C)CN=C(N)NCc1ccccc1__quk2j0ojopeam OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 2.0522 1.4710 22.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.3186 21.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 1.1810 20.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 2.4343 20.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 3.8258 20.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 2.5237 21.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 2.0681 19.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.0687 18.9282 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1537 1.0689 17.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1914 2.0573 17.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 0.0689 17.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.2331 18.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -1.1741 19.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 -1.6873 20.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 -1.6659 22.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3741 -1.1390 22.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -0.6443 21.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7276 -0.6702 20.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -72.87355382,172.91553929,-63.52603143 > -67.17353331,-80.10263024,-138.49158402,-82.30066449,130.10747811,4.70590445 0.67159535,20.21482567,3.02719869,0.59479646,-1.24326565 > CC(C)C(C)(C)CN=C(N)NCc1ccccc1 > 1.87522e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401533/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.9855 > -11.5614 > 1 > -1.35813 > 0 > 5 > -17.3438 > -0.642301 > 0.917679 > 1.56631 > 4.6391 > 0 > 0 > 0 > 0 > 0.134524 > 2.91383 > 0.0509822 > > 0 > -2.34181 > 0 > 1.12396 > -0.667217 > -0.635253 > -0.130101 > 18 > -0.721419 > receptor > 0.997882 > 0.45702631838332297 > 0.054387629976243003 > 0.85966500679040292 > dataset_14281034.dat > 14 > 1.8544370333066489 > 0.19960369230913297 > 3.5092703743041649 $$$$ N=C(NCc1ccccc1)NCc1cccnc1__htj40nmiins4g OpenBabel03232010343D 18 19 0 0 0 0 0 0 0 0999 V2000 14.2293 4.4521 23.0658 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9534 4.4770 23.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3252 5.6705 23.5042 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0833 5.9855 24.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8508 5.6921 23.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4038 4.3631 23.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2326 4.0480 22.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4862 5.0572 22.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 6.3826 22.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0734 6.7008 22.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3414 3.3466 23.8975 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8255 1.9901 23.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7945 1.1541 22.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6685 1.6947 22.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7835 0.8567 21.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -0.5004 21.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1342 -1.0567 22.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9886 -0.2196 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 1 1 M END > -70.53693780,171.58689574,172.36601566 > -88.17618897,79.04752652,-124.17115870,17.02192273,10.80397382,3.35737364 22.87646621,-1.89403156,0.26629221,-2.94950747 > N=C(NCc1ccccc1)NCc1cccnc1 > 2.25328e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400660/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.565 > -18.6608 > 1 > -1.55996 > 0 > 4 > -22.757 > -1.03671 > 0.414471 > -0.273504 > 5.44247 > 0 > 0 > 0 > 0 > 0.551223 > -2.14016 > 0.0230262 > > 0 > -2.31864 > 0 > 1.19128 > -0.642328 > 0.00155994 > -0.738172 > -0.128814 > 18 > -1.1425 > receptor > 0.997487 > 0.40459213541960987 > 0.18483140275058849 > 0.62435286808863122 > dataset_14281034.dat > 2 > 2.9936015970207235 > 0.56689061520967576 > 5.420312578831771 $$$$ C=CCC(CO)N=C(N)NCc1ccccc1__qfioty9e37om7 OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 7.1888 5.6959 22.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 6.3866 22.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0731 6.8262 23.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4845 6.2188 23.4876 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2075 6.5908 24.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4867 5.9625 24.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3939 4.7273 23.4160 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3996 3.8994 23.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5430 4.3930 22.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2436 2.5708 23.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3593 1.6228 23.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8812 0.2038 23.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4203 -0.6878 22.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9827 -2.0118 22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0202 -2.4650 23.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4963 -1.5973 24.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9217 -0.2687 24.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -70.95199646,173.24104367,173.37978579 > 118.46992326,-176.07522307,178.80836916,158.94234606,-177.95728060,-168.95329526 124.68163766,10.92948935,2.96154618,23.33217516,1.79222185,-0.30670621,0.09203576 > C=CCC(CO)N=C(N)NCc1ccccc1 > 4.35944e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401611/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.5573 > -11.8933 > 1 > -0.56722 > 0 > 6 > -21.3648 > -0.699606 > -2.37643 > -2.11527 > 8.86839 > -0.383598 > -0.0267475 > 0 > 0 > -0.0145555 > -1.69879 > -0.13979 > > 0 > -2.28761 > 0 > 1.04387 > -0.64297 > 0.0134886 > -0.69089 > -0.134565 > 17 > -0.973961 > receptor > 0.996450 > 0.45408043943380333 > 0.15847143787381782 > 0.74968944099378887 > dataset_14281034.dat > 2 > 3.9087573647041371 > 1.3976193127919705 > 6.4198954166163018 $$$$ C[C@@H](N)C(O)c1ccccc1S(N)(=O)=O__jg1uack5zzjfe OpenBabel03232010343D 15 15 0 0 0 0 0 0 0 0999 V2000 12.5095 5.5668 21.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9720 4.1702 22.2320 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4536 4.2177 22.4237 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2272 3.6796 23.5122 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3387 4.7064 24.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7559 3.3420 23.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8229 4.3983 23.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 4.1523 23.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 2.8495 23.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8705 1.7826 23.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2466 2.0205 23.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3247 0.5951 23.2344 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4944 -0.4571 24.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3360 -0.0066 21.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 1.0228 23.9213 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 1 3 1 M END > -70.44536245,171.03818737,172.36921690 > -69.18957220,-51.23899743,-62.81901329,-79.48529879,138.40600254,62.95885165 11.22540542,2.59805498,23.14590067,1.00896318,0.07126596,-0.07925070 > C[C@@H](N)C(O)c1ccccc1S(N)(=O)=O > 1.83877e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401282/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.765 > -15.5214 > 1 > -2.02475 > 0 > 4 > -18.0373 > -1.03476 > -1.92745 > -7.1314 > 9.66452 > 0 > 0 > 0 > 0 > 1.63824 > -2.06967 > -0.128497 > > 0 > -2.31613 > 0 > 1.22706 > -0.642409 > 0.0015979 > -0.753456 > -0.154408 > 15 > -1.31767 > receptor > 0.994074 > 0.35045874922733133 > 0.082140442177606451 > 0.61877705627705626 > dataset_14281034.dat > 13 > 2.715566720026692 > 0.44000654868896405 > 4.9911268913644191 $$$$ CC(CNCc1ccc(Br)cc1)/C(N)=N/O__sanzh0fsflh8i OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 11.4585 6.2486 24.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5157 4.7815 23.8085 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0875 4.3546 23.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0421 2.9154 23.0629 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7460 2.5485 22.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6075 1.0456 22.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 0.3582 23.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 -1.0319 23.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 -1.7461 22.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -3.6273 22.2797 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.0025 -1.0804 21.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1242 0.3100 21.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5540 4.5293 22.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3400 5.0002 21.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6616 3.9023 23.1084 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7370 3.6425 22.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -70.93986188,171.99131691,61.31838065 > -174.38461270,-70.54469663,-171.47944937,-168.14835872,93.74509727,-163.59432276 9.89259790,0.81405013,22.60398816,1.06277459,0.22758120,0.21259292 > CC(CNCc1ccc(Br)cc1)/C(N)=N/O > 1.86007e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400393/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.2875 > -12.0813 > 1 > -1.98449 > 0 > 5 > -15.7341 > -0.755084 > -1.64928 > 0.197057 > 5.80539 > 0.377515 > -0.881591 > 0 > 0 > -3.03136 > 1.30432 > -0.10308 > > 0 > -2.55693 > 0 > 0.925083 > -0.646375 > -0.821802 > -0.159808 > 16 > -1.01797 > receptor > 0.999824 > 0.2884711256545569 > 0.114947001902938 > 0.46199524940617576 > dataset_14281034.dat > 12 > 2.0007065688567951 > 0.20919367552727725 > 3.792219462186313 $$$$ CN(C)CC#CCN=C(N)NCc1ccccc1__9mrpi44y9hrx1 OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 9.4267 -3.5044 24.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1289 -2.4509 24.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6565 -2.4468 22.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9172 -1.1552 24.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9627 -0.1559 24.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8595 0.7013 23.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9050 1.7006 23.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2935 3.0051 23.2380 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9288 4.1701 23.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2736 4.2509 23.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2454 5.3234 22.8956 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8374 5.5147 23.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7169 6.5077 24.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8220 6.7941 25.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7125 7.7208 26.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5080 8.3834 26.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4119 8.1262 25.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5134 7.1922 24.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -70.06580466,78.25737723,172.36020698 > 162.05220385,90.93010717,-130.19192337,168.10009128,114.35607400,-20.23804763 11.19377214,3.21020441,24.17487352,1.67375055,-0.54403124,-2.97726263 > CN(C)CC#CCN=C(N)NCc1ccccc1 > 4.07805e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401551/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.5575 > -16.9716 > 1 > -1.6741 > 0 > 6 > -22.6797 > -0.942866 > 0.787187 > 1.23756 > 5.09983 > 0 > 0 > 0 > 0 > 0.168408 > -0.953244 > 0.0437326 > > 0 > -1.37306 > 0 > 2.31508 > -0.5427 > 0.127043 > -1.32064 > -0.0762811 > 18 > -0.975415 > receptor > 0.998305 > 0.35752750261588007 > 0.11143076028279113 > 0.60362424494896905 > dataset_14281034.dat > 2 > 3.1446748895552519 > 0.77057861170618391 > 5.5187711674043189 $$$$ NCCCCCCNc1ccc(S(N)(=O)=O)cc1__ezwnynxduyski OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 5.8003 -0.5023 17.6734 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3048 1.0154 18.1619 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 1.5500 17.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 1.6970 18.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 0.6243 19.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 1.1672 20.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 0.7453 21.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8207 -0.2248 21.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5201 -0.6738 22.9668 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4271 0.3339 23.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7604 0.3505 22.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 1.4533 23.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2654 2.8385 22.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4323 3.8337 22.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0666 5.1615 22.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3052 5.9065 21.9509 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1244 -0.7228 20.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3768 -0.3104 19.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 9 1 16 1 M END > -67.55501400,172.18401288,63.73505447 > 14.69272714,-122.49257148,-69.66700168,-81.09343676,175.47563153,-77.05462378 -157.39605729,173.51661617,-160.76993745,-177.64503165,9.27911611,1.38098804 20.79517706,-3.09831165,0.66097116,2.48603256 > NCCCCCCNc1ccc(S(N)(=O)=O)cc1 > 4.25623e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401220/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7767 > -20.513 > 1 > -2.26526 > 0 > 9 > -27.2111 > -1.13961 > 2.24569 > 5.16067 > 4.28928 > 0 > 0 > 0 > 0 > -0.334646 > -0.810412 > 0.12476 > > 0 > -2.50939 > 0 > 0.674035 > -0.601827 > -0.800198 > -0.139411 > 18 > -1.15426 > receptor > 0.995252 > 0.38370104844471387 > 0.10990209688942776 > 0.65749999999999997 > dataset_14281034.dat > 9 > 4.0373277454608498 > 1.3246320714286541 > 6.7500234194930471 $$$$ C[C@H](CO)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1__22uyt2x5yaxf5 OpenBabel03232010343D 18 18 0 0 0 0 0 0 0 0999 V2000 11.8305 -2.0330 22.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0230 -0.9272 23.3521 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3521 -1.4258 24.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6319 -0.4124 25.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0743 -0.2910 22.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3360 1.0906 22.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9877 -1.0579 21.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7718 -2.2059 22.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -0.4872 20.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 -0.3755 21.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 0.0539 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 0.4920 19.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 1.0546 17.8089 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 1.7928 16.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 -0.0835 17.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 2.1047 18.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 0.4813 18.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4899 -0.0143 19.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 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 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > -82.47699554,-68.71614660,63.33804828 > -111.42832683,177.80460166,-59.85529042,-120.43433375,167.33790999,73.91252802 7.77889785,-0.02878993,20.61591738,-0.86482833,0.09742042,-1.30810449 > C[C@H](CO)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1 > 2.02432e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401193/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.5157 > -17.6509 > 1 > -2.63013 > 0 > 5 > -19.1084 > -0.980603 > -1.98411 > 2.82783 > 9.35427 > 0 > 0 > 0 > 0 > -3.39803 > 2.16553 > -0.110228 > > 0 > 2.11923 > 0 > 2.67109 > -0.668151 > 0.690841 > -0.398803 > 0.117735 > 18 > -0.973097 > receptor > 0.993477 > 0.47151343080258845 > 0.28216494427887956 > 0.66086191732629729 > dataset_14281034.dat > 16 > 3.9237041304611195 > 0.64105709727434201 > 7.2063511636478959 $$$$ CNC(=NN)C(C)c1ccccc1__wq6rj3ly6tpfo OpenBabel03232010343D 13 13 0 0 0 0 0 0 0 0999 V2000 14.4338 5.2556 21.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4367 5.9876 22.4497 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6321 5.5387 23.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5637 4.2999 23.9349 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2878 3.2495 23.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6808 6.6011 23.9904 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2130 6.2213 23.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8356 6.9320 25.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1205 8.0034 26.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2351 8.3010 27.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0753 7.5459 28.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7877 6.4772 27.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6545 6.1582 26.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 4 1 M END > -71.02184236,79.58968392,62.64532127 > 116.83983153,84.17670957,172.15495870,12.33655034,6.11329985,24.79465722 -1.12108116,-0.83611506,1.37346291 > CNC(=NN)C(C)c1ccccc1 > 3.03152e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401555/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.8931 > -13.9369 > 1 > -1.405 > 0 > 3 > -17.5599 > -1.07207 > -1.34693 > 0.0952756 > 2.72586 > 0 > 0 > 0 > 0 > -1.39457 > 0.689514 > -0.10361 > > 0 > -1.6092 > 0 > 2.36797 > -0.554738 > 0.106787 > -1.44101 > -0.123785 > 13 > -1.29947 > receptor > 0.995419 > 0.18245386192318785 > 0.031021369636504273 > 0.33388635420987145 > dataset_14281034.dat > 2 > 0.6692775380568643 > 0.034213356871819887 > 1.3043417192419089 $$$$ CC(Cc1cccnc1)NC(N)=NCc1ccccc1__d09d3lkuaoupt OpenBabel03232010343D 20 21 0 0 0 0 0 0 0 0999 V2000 12.0058 -0.8634 22.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2531 0.1466 23.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7488 -0.5113 24.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7510 -1.6316 24.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3816 -1.3413 24.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 -2.3693 24.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 -3.6685 24.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2200 -3.9919 24.1915 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 -2.9770 24.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1421 1.3061 23.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0105 2.5418 22.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0311 2.7992 22.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8829 3.5031 23.3590 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8581 4.8905 22.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0391 5.7076 23.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 5.9938 23.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9293 6.7735 24.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4921 7.2732 25.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8201 6.9865 25.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5908 6.2052 25.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 13 1 M END > -71.34303343,172.84098972,60.42753909 > -62.83742813,108.04223200,-90.97921149,91.68421867,-98.36392462,10.80260280 1.81408938,23.91921576,-1.88039685,0.51538078,0.18897033 > CC(Cc1cccnc1)NC(N)=NCc1ccccc1 > 4.42744e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400780/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9922 > -19.7497 > 1 > -1.90888 > 0 > 5 > -23.6595 > -0.987484 > 0.306935 > -0.0239405 > 5.73099 > 0 > 0 > 0 > 0 > 0.318905 > -2.36346 > 0.0153467 > > 0 > -2.54946 > 0 > 0.897902 > -0.649026 > -0.791721 > -0.127473 > 20 > -1.09961 > receptor > 0.995250 > 0.33136991382502362 > 0.0045882180965685438 > 0.65815160955347873 > dataset_14281034.dat > 2 > 3.4141957897728608 > 0.35599848754576552 > 6.4723930919999582 $$$$ CCN(CCCN)c1ccc(S(N)(=O)=O)cc1__mi7qswre4q6s3 OpenBabel03232010343D 17 17 0 0 0 0 0 0 0 0999 V2000 11.7319 -0.8392 22.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 0.1209 23.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3133 1.1981 22.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2991 2.5698 22.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5212 3.4341 22.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7878 2.9372 23.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9206 3.8127 22.8320 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1227 0.8206 21.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1460 0.0180 20.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 -0.2901 19.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 0.1861 20.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3206 -0.1413 19.1909 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -1.7647 18.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -0.0739 20.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.5790 17.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 0.9653 21.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 1.2742 22.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -73.50013292,80.82372892,-64.81147471 > -140.83652040,87.36923418,-73.65495762,-67.56139993,178.09459894,-59.05272911 44.13406108,152.25959989,8.56593697,0.81015602,21.04292337,-0.40720197,0.42921830 -2.97937707 > CCN(CCCN)c1ccc(S(N)(=O)=O)cc1 > 2.76692e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401150/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.4669 > -15.5163 > 1 > -1.60159 > 0 > 7 > -22.4709 > -0.912724 > -2.56479 > -0.497767 > 5.94661 > 0 > 0 > 0 > 0 > -2.31591 > 1.60388 > -0.15087 > > 0 > -1.38574 > 0 > 2.92746 > -0.5844 > 0.0895578 > -1.31031 > -0.0815144 > 17 > -1.14511 > receptor > 0.993158 > 0.40714798498892718 > 0.12154896826454771 > 0.69274700171330661 > dataset_14281034.dat > 3 > 3.6113184887212708 > 0.62574608070691862 > 6.5968908967356228 $$$$ [N-]=[N+]=NS(=O)(=O)c1cccc(S(N)(=O)=O)c1__mfchy5mjrfmwe OpenBabel03232010343D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5536 1.7927 23.3137 N 0 5 0 0 0 0 0 0 0 0 0 0 12.0723 0.7883 23.5584 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5445 -0.2865 23.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1867 -1.1054 22.5139 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2913 -0.9585 21.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7162 -2.4321 22.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8038 -0.2254 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1417 0.7409 22.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0251 1.3981 22.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 1.0897 20.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 0.1302 20.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6007 -0.2763 18.3921 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -1.0839 18.6431 N 0 5 0 0 0 0 0 0 0 0 0 0 7.3969 1.0368 17.7894 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6944 -1.0556 17.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3705 -0.5332 20.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 3 1 -1 2 1 13 -1 M END > -73.23673822,171.27467241,172.92089319 > 41.07135370,-12.18772638,-71.03074978,-39.21266185,9.52936964,-0.19004282 20.99923226,0.45419015,-0.71665949,0.65384534 > [N-]=[N+]=NS(=O)(=O)c1cccc(S(N)(=O)=O)c1 > 1.69336e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401134/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.9553 > -12.6866 > 1 > -0.781025 > 0 > 4 > -19.4311 > -0.792913 > 0.0231046 > 0.168579 > 2.64469 > 0 > 0 > 0 > 0 > -0.0611851 > -1.41995 > 0.00144404 > > 0 > -2.29181 > 0 > 1.47372 > -0.675736 > 0.00811149 > -0.771727 > -0.143238 > 16 > -0.934708 > receptor > 0.991127 > 0.35417424132468239 > 0.11115972762928454 > 0.59718875502008029 > dataset_14281034.dat > 11 > 3.6294019267467181 > 0.57054493021638364 > 6.6882589232770524 $$$$ CCCC(=O)NC(Cc1ccccc1)C(=O)NO__75pcmwcfu7dar OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 5.6580 2.7976 21.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8389 2.4538 22.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 2.9179 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3203 2.5442 23.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 1.7627 24.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5226 3.1076 22.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7414 2.8600 23.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4521 1.5413 23.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5760 0.3095 23.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2475 -0.3481 21.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4742 -1.5105 21.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0215 -2.0249 23.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3322 -1.3725 24.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1058 -0.2108 24.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6777 4.0737 23.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1098 4.6929 24.3724 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0385 4.4114 22.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8751 5.5372 21.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 6 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > -70.96262612,171.70690946,172.42575203 > -179.46044226,12.71260572,82.70864701,-51.68629424,124.06393576,110.96239274 38.03217074,10.65088792,1.99282679,23.00078805,2.36300907,0.11576580,3.01968504 > CCCC(=O)NC(Cc1ccccc1)C(=O)NO > 1.3284e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401506/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.7147 > -10.7421 > 1 > -1.56118 > 0 > 6 > -16.8341 > -0.596785 > 0.345598 > 1.7822 > 4.35531 > 0 > 0 > 0 > 0 > -0.545502 > -1.57352 > 0.0191999 > > 0 > -2.31819 > 0 > 1.22024 > -0.647369 > 0.00226786 > -0.738597 > -0.128788 > 18 > -0.706373 > receptor > 0.999556 > 0.375078197049733 > 0.19201685921574502 > 0.55813953488372092 > dataset_14281034.dat > 2 > 3.7207911347397125 > 1.2075319299930276 > 6.234050339486398 $$$$ N=C(NCCCc1ccccn1)NCc1ccccc1__ogplpxcjdmf4h OpenBabel03232010353D 20 21 0 0 0 0 0 0 0 0999 V2000 14.2571 4.3943 23.3370 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9140 4.4202 23.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3074 5.6249 23.3524 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0666 6.0052 24.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9188 6.2781 23.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 6.6232 23.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5816 7.1841 22.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1824 6.4915 21.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 7.0538 21.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 8.2820 21.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 8.8966 22.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 8.3733 23.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2707 3.2485 23.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9129 3.0052 23.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 1.5444 22.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3233 0.5708 23.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2226 -0.7819 23.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6204 -1.1675 22.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1221 -0.2067 21.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2217 1.1453 21.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 1 1 M END > -69.80735607,169.22947180,61.14727865 > -114.17228252,178.18430092,167.65712277,53.37012278,151.75580340,44.76659413 9.90147745,4.38199235,22.77952007,-0.94653610,-0.33108687,0.18590598 > N=C(NCCCc1ccccn1)NCc1ccccc1 > 4.50444e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400623/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1734 > -19.0774 > 1 > -1.68297 > 0 > 6 > -24.7553 > -0.953871 > 1.43157 > -0.345971 > 5.86311 > 0 > 0 > 0 > 0 > 1.60455 > -1.87857 > 0.0715784 > > 0 > -2.52758 > 0 > 1.05599 > -0.637362 > -0.888542 > -0.126379 > 20 > -1.00867 > receptor > 0.998281 > 0.35400223896823985 > 0.11170664099804373 > 0.59629783693843597 > dataset_14281034.dat > 2 > 2.7328437781924695 > 0.30651715392840667 > 5.1591704024565317 $$$$ Cc1ccncc1C=NNC(=N)N__pilyoidlm1l7v OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 10.6519 -2.1870 22.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8141 -1.2151 22.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6296 -1.6724 21.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8477 -0.7874 20.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 0.5108 20.7109 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2998 0.9409 21.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1522 0.1361 22.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3632 0.7475 22.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 2.0152 22.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7364 2.4990 23.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0477 3.8127 22.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2434 4.5577 22.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1438 4.3690 23.3613 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 13 1 M END > -72.32221264,171.77788784,60.66334262 > -177.87499780,175.60780976,10.84004167,1.15728568,22.20050863,-2.41684976 -0.54373387,-0.27555964 > Cc1ccncc1C=NNC(=N)N > 4.55687e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401354/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.8741 > -12.3477 > 1 > -1.62265 > 0.322679 > 2 > -15.844 > -0.949819 > 0.0236599 > 0.0530957 > 0.00064683 > -1.38142e-12 > -0.0576423 > 0 > 0 > -0.00288797 > -0.246427 > 0.00181999 > > 0 > -2.5501 > 0 > 1.08414 > -0.663785 > -0.835296 > -0.196161 > 13 > -1.14416 > receptor > 0.995405 > 0.24671603678344148 > 0.05019907996650369 > 0.44323299360037927 > dataset_14281034.dat > 12 > 2.6420499217510494 > 0.3093795681423957 > 4.9747202753597026 $$$$ CC(C)(CC(N)C(=O)O)c1ccc(S(N)(=O)=O)cc1__1w6pa7nbt41mi OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 2.1174 3.8126 21.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 2.7588 20.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 1.9205 21.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 3.4947 19.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 4.5002 18.6752 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9876 4.2889 17.2053 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 5.9388 18.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1121 6.6845 19.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 6.1863 18.4303 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8196 1.7816 20.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 0.9333 21.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 0.1086 20.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 0.1247 19.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 -0.8645 19.1281 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2909 0.2296 18.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1585 -1.1416 20.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -1.8947 18.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.9545 18.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 1.7632 18.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 9 -1 M END > -63.28188788,173.29342459,172.16308992 > 60.07178803,61.13822155,129.78517305,-44.67808220,110.75676508,-134.66042934 42.12461446,3.56740903,2.00618339,19.49463009,2.61189262,0.71689053,-0.82417787 > CC(C)(CC(N)C(=O)O)c1ccc(S(N)(=O)=O)cc1 > 4.52165e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401280/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.0082 > -16.4309 > 1 > -3.35037 > 0 > 7 > -17.4396 > -0.864785 > 3.59395 > 6.1215 > 3.36172 > 0 > 0 > 0 > 0 > 0.533203 > -0.835435 > 0.189155 > > 0 > -2.1712 > 0 > 0.602381 > -0.538338 > -0.642041 > -0.114274 > 19 > -0.789903 > receptor > 0.993147 > 0.43140427857137642 > 0.053523167975706942 > 0.80928538916704595 > dataset_14281034.dat > 14 > 1.4833089387430143 > 0.24194080911433352 > 2.7246770683716952 $$$$ Cc1ccnc(CN=C(N)NC(=N)N)c1__ainowe9gc0nbz OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 8.0546 -5.4550 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1909 -4.6234 22.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 -5.1997 21.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 -4.3710 20.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -3.0152 20.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3591 -2.4826 21.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3437 -0.9842 21.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1724 -0.3725 20.2886 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1643 -0.2870 19.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3733 -0.8424 19.6595 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0433 0.3060 18.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 1.2225 17.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 1.8704 18.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1671 1.5661 16.4599 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1660 -3.2375 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 8 1 14 1 M END > -71.58399909,170.88565022,172.54302143 > -33.89433496,-76.22829555,6.61340697,-1.62235309,20.13320532,-1.43712485 -0.68880129,-0.54024828 > Cc1ccnc(CN=C(N)NC(=N)N)c1 > 1.68066e+07 > /data/dnb02/galaxy_db/job_working_directory/007/401/7401352/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1907 > -17.4295 > 1 > -2.34605 > 0 > 2 > -16.8529 > -1.16197 > -0.449834 > 0.410397 > 3.24969 > 0.0543122 > -0.278003 > 0 > 0 > -0.839694 > -0.185016 > -0.0299889 > > 0 > -2.31137 > 0 > 1.34446 > -0.656879 > 0.00365576 > -0.768493 > -0.154092 > 15 > -1.34605 > receptor > 0.991602 > 0.3242374229696483 > 0.009019063626371426 > 0.63945578231292521 > dataset_14281034.dat > 14 > 1.5053405619570388 > 0.19907761835335691 > 2.8116035055607207 $$$$ NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1__9ulbzhebyqcq9 OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 13.9302 -2.3261 22.5538 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7238 -1.7706 23.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9709 -0.6511 23.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3387 0.0187 22.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 0.6425 23.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9117 0.4770 22.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6451 -0.7505 21.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6682 -0.8525 20.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9346 0.2745 20.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 0.1313 18.7757 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 0.9786 19.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 0.8863 17.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3224 -1.2458 18.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1747 1.5057 20.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 1.6019 21.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2946 -2.3692 24.8521 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1962 -1.9686 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 16 1 M END > 65.93051459,169.99861208,-59.68475000 > 145.66221290,-139.37796603,47.03157881,136.25602749,64.42425104,102.07311975 9.88696665,-0.33137891,21.45559055,-0.16902134,0.67278808,-2.52516849 > NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1 > 1.41352e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.3434 > -15.8664 > 1 > -1.12178 > 0 > 5 > -22.4523 > -0.933318 > -2.33416 > -1.88099 > 10.7462 > 0 > 0 > 0 > 0 > -1.39366 > 0.160377 > -0.137303 > > 0 > -12.1428 > 0 > 0.706521 > -3.2443 > 0.676691 > -4.8489 > -0.714283 > 17 > -1.7849 > receptor > 0.999997 > 0.44454780182058773 > 0.19084575451625094 > 0.69824984912492449 > dataset_14281034.dat > 11 > 3.7946511319966216 > 0.9189792141377946 > 6.6703230498554467 $$$$ Cc1ccncc1N/C(N)=N/O__88cwnlod7e6o0 OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 10.8422 -1.5098 21.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6739 -1.3593 22.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0178 -2.5231 23.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 -2.4161 24.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2190 -1.2404 25.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9020 -0.1339 24.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1290 -0.1096 23.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7534 1.0831 22.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0560 2.4401 22.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5705 2.8712 24.1487 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7747 3.3503 21.9622 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8710 4.7472 22.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 11 1 M END > -75.79822286,168.98033457,-59.63973524 > -179.15436519,-142.57226111,12.11235710,0.59210545,23.29087199,1.45454047 1.02523896,2.98285148 > Cc1ccncc1N/C(N)=N/O > 1.7969e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399843/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.3631 > -12.2913 > 1 > -1.06902 > 0 > 1 > -15.0566 > -1.02427 > -0.842352 > -2.9926 > 5.63564 > 0 > 0 > 0 > 0 > 0.653949 > 0.0276575 > -0.070196 > > 0 > -17.2295 > 0 > 1.79621 > -4.29331 > 0.457256 > -5.81665 > -1.43579 > 12 > -2.53026 > receptor > 0.999950 > 0.28033050829308648 > 0.18029984277127459 > 0.38036117381489842 > dataset_14281034.dat > 6 > 2.7859401097982839 > 0.64581594760196381 > 4.9260642719946039 $$$$ CN1CCCc2cc(C(=N)NO)ccc21__exg08hjn7b5lb OpenBabel03232010353D 15 16 0 0 0 0 0 0 0 0999 V2000 10.2544 9.6819 26.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 8.5805 25.4539 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3018 8.8703 24.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 7.5867 24.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3652 6.7434 23.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8033 6.6013 24.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5647 5.5285 23.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9151 5.3482 23.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7054 4.1997 23.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0215 4.3468 23.2198 N 0 3 0 0 0 0 0 0 0 0 0 0 12.0554 3.0842 23.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6706 1.9427 22.5057 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4851 6.2970 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7333 7.3693 25.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3796 7.5528 24.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 10 1 M END > -75.05121862,168.50189750,-59.64658648 > 153.21314411,170.31164398,10.86055527,6.17706935,24.17283192,-2.17339121 0.16811875,-2.63848441 > CN1CCCc2cc(C(=N)NO)ccc21 > 2.56204e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399554/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.5949 > -13.5766 > 1 > -1.51779 > 0.0853039 > 1 > -15.2427 > -0.905107 > -0.783496 > -0.864407 > 3.60253 > 0 > 0 > 0 > 0 > -0.351292 > 0.131927 > -0.0522331 > > 0 > -17.2348 > 0 > 1.74375 > -4.28786 > 0.456932 > -5.81261 > -1.14899 > 15 > -2.10633 > receptor > 0.999829 > 0.23686377098818237 > 0.0038708239444641868 > 0.46985671803190054 > dataset_14281034.dat > 13 > 0.98665959728438968 > 0.01141561874045258 > 1.9619035758283268 $$$$ CN(O)Cc1ccccc1S(N)(=O)=O__hiooi0d80bjmh OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 9.0037 4.4763 23.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9060 3.4132 22.5948 N 0 3 1 0 0 0 0 0 0 0 0 0 11.0160 3.2302 23.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 2.0884 22.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9364 1.1236 23.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 1.3539 24.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 0.6089 25.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 -0.3858 25.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4189 -0.6569 24.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7642 0.0841 23.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3192 -0.4179 22.9923 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8178 -1.6941 23.7836 N 0 5 0 0 0 0 0 0 0 0 0 0 10.8998 -0.6396 21.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1894 0.7425 23.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 M CHG 2 2 1 12 -1 M END > -73.47348011,168.79907064,-59.64469883 > 178.39366423,-78.18679575,79.34975215,-174.95182015,-57.57014751,10.00675280 0.88764004,23.45688069,-2.10672556,-0.52091224,2.82058778 > CN(O)Cc1ccccc1S(N)(=O)=O > 4.2332e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399604/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.4797 > -6.38986 > 1 > -1.61674 > 0 > 4 > -10.2929 > -0.456419 > -2.89466 > 0.315437 > 2.30573 > -0.38413 > -0.61587 > 0 > 0 > -1.74633 > -0.0941653 > -0.206761 > > 0 > -17.1952 > 0 > 1.51095 > -4.25416 > 0.457022 > -5.77165 > -1.22823 > 14 > -1.89141 > receptor > 0.999557 > 0.50248358722811015 > 0.38005614242775054 > 0.62491103202846976 > dataset_14281034.dat > 12 > 3.162378367691725 > 0.63478718307049764 > 5.6899695523129523 $$$$ NCC(O)Cc1ccc(S(N)(=O)=O)cc1__hoiwj1mcu3qe4 OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 14.9355 -2.5395 24.3984 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4063 -2.4298 25.0794 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6662 -3.5869 24.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6011 -2.1186 26.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7707 -0.9952 24.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2029 -1.0966 22.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7470 0.0593 22.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8358 1.3128 22.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3850 2.5787 22.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4298 3.6995 22.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3982 4.5366 21.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1786 4.6532 23.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9505 5.9003 23.2335 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3857 1.3891 24.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8471 0.2395 24.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -76.16613121,169.26038622,-59.72821971 > -165.66096036,83.12344396,-130.16615459,147.64181950,-59.24191275,-162.65489002 -72.38215461,12.75588086,0.56214567,23.77147387,-1.26517666,-1.06783936,-0.07175154 > NCC(O)Cc1ccc(S(N)(=O)=O)cc1 > 2.57023e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399758/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.7915 > -10.006 > 1 > -0.675224 > 0.169857 > 5 > -18.9595 > -0.667065 > -0.5588 > -1.36087 > 8.27952 > -0.0170264 > -0.257718 > 0 > 0 > 0.179525 > -0.908469 > -0.0372534 > > 0 > -17.2268 > 0 > 1.81943 > -4.29406 > 0.453032 > -5.80185 > -1.14845 > 15 > -1.85277 > receptor > 0.999440 > 0.37419072483872107 > 0.24331213455226114 > 0.50506931512518105 > dataset_14281034.dat > 2 > 3.0343566438902294 > 1.3038629094500642 > 4.7648503783303946 $$$$ N/N=C(/N)NCc1ncccn1__ys4gek2ecfmv1 OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 13.5569 4.7108 23.7878 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1761 4.7950 23.5533 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4776 3.6699 23.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1489 3.7663 23.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1232 2.5005 23.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5187 1.2144 22.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0643 0.0807 23.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1630 0.2945 24.8462 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6581 -0.7269 25.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0525 -1.9306 25.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9258 -2.0804 23.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4328 -1.0751 22.9201 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 2 1 12 1 M END > -75.14638297,68.88714777,-59.64671777 > 73.85853573,-135.35408197,44.84056724,12.18269866,1.38926071,23.69945370 -1.75293833,0.72136565,3.10061163 > N/N=C(/N)NCc1ncccn1 > 2.20323e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399023/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.502 > -14.3626 > 1 > -2.29002 > 0.27958 > 3 > -16.3744 > -1.19688 > 1.03562 > -0.11673 > 3.98659 > 0.163865 > -0.163865 > -0.00804202 > 0.00804202 > 0.577051 > -0.664432 > 0.0863015 > > 0 > -15.175 > 0 > 1.51046 > -3.61489 > 0.456926 > -5.92426 > -1.26459 > 12 > -2.37517 > receptor > 0.998675 > 0.2995469038716585 > 0.26018760201931596 > 0.3389062057240011 > dataset_14281034.dat > 6 > 2.6700371398948906 > 0.63405583323938153 > 4.7060184465503987 $$$$ N=C(N)NN=Cc1ccncn1__hytgtxzp5xbbh OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 12.5333 5.5397 21.9237 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7495 4.4308 22.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8538 4.3389 23.3856 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8600 3.3944 22.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1397 2.2964 23.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8486 1.1539 22.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 -0.1260 23.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6368 -0.1506 24.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8505 -1.4031 25.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5622 -2.5321 24.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0401 -2.3868 23.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7865 -1.2196 22.8044 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 3 1 M END > -75.10275397,70.01669624,-59.64690503 > -140.97471443,1.31087051,12.42953516,1.24179981,23.40364930,1.47031378,-0.90483598 -0.32514084 > N=C(N)NN=Cc1ccncn1 > 2.52681e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399056/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.9624 > -20.8944 > 1 > -3.40111 > 0.133508 > 2 > -17.3982 > -1.7412 > 1.09185 > 2.53193 > 0.00763511 > -2.65096e-12 > -0.0544644 > 0 > 0 > -0.174118 > -0.21639 > 0.0909873 > > 0 > -15.1599 > 0 > 1.60404 > -3.61415 > 0.456917 > -5.95835 > -1.26332 > 12 > -2.91353 > receptor > 0.997647 > 0.27211480964216966 > 0.078855658065502723 > 0.46537396121883656 > dataset_14281034.dat > 4 > 2.464612244795735 > 0.37758660771083258 > 4.5516378818806382 $$$$ C=C(CCN)c1ccc(S(N)(=O)=O)cc1__cqzj4yj6t60b8 OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 9.5994 2.2000 22.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9393 2.2475 22.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7577 3.4505 22.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4971 4.1217 23.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9594 4.1711 23.0340 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6681 1.0906 23.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3529 1.1930 24.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0092 0.0864 24.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0049 -1.1138 24.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8878 -2.5169 24.8539 S 0 0 0 0 0 0 0 0 0 0 0 0 12.7708 -3.6154 25.1170 N 0 5 0 0 0 0 0 0 0 0 0 0 14.8407 -2.8735 23.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4624 -1.9180 26.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3638 -1.2258 22.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6882 -0.1194 22.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 5 1 11 -1 M END > -72.98936496,170.65697044,-59.61627177 > 113.13480565,-111.66289638,122.98904029,-75.05252328,117.36974067,45.03051737 12.77112206,0.09859512,23.79196702,1.91340764,-0.45931769,-0.18539707 > C=C(CCN)c1ccc(S(N)(=O)=O)cc1 > 1.5323e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399703/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.5065 > -18.4028 > 1 > -2.2039 > 0 > 5 > -21.3095 > -1.22685 > 3.0366 > 4.00325 > 14.3299 > 0 > 0 > 0 > 0 > 1.03498 > -1.88336 > 0.20244 > > 0 > -17.1404 > 0 > 1.2764 > -4.21211 > 0.458361 > -5.7492 > -1.14269 > 15 > -2.1671 > receptor > 0.996505 > 0.35213872774191246 > 0.21947911008568627 > 0.4847983453981386 > dataset_14281034.dat > 2 > 3.2473258541406249 > 1.4085944625830467 > 5.0860572456982034 $$$$ CCNC(=N)Nc1cccc(S(N)(=O)=O)c1__zhf58bif5dva6 OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 10.6120 7.3210 25.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6466 6.3950 23.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0150 5.9333 23.6818 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2970 4.6658 23.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5146 4.1774 23.6044 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3848 3.9332 22.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2858 2.5222 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4055 1.8801 21.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2741 0.4890 21.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9888 -0.2567 22.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8107 0.4039 23.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6187 -0.5272 24.9842 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0146 -2.0663 24.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0277 -0.5505 24.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0878 -0.1001 26.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9756 1.7899 23.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 1 5 1 M END > 63.77190610,168.48446009,-59.65308193 > 139.29535524,-172.19725814,-3.14904600,-56.28286506,11.85948364,2.04173993 23.88211042,-1.80232788,0.95996937,-3.05365796 > CCNC(=N)Nc1cccc(S(N)(=O)=O)c1 > 1.95992e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399667/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.5111 > -19.5941 > 1 > -2.80925 > 0 > 4 > -19.4427 > -1.22463 > -1.69186 > -5.53619 > 9.17374 > 0 > 0 > 0 > 0 > 1.07623 > -1.23001 > -0.105741 > > 0 > -12.2251 > 0 > 0.754287 > -3.26621 > 0.650195 > -4.74812 > -0.764071 > 16 > -2.09444 > receptor > 0.995420 > 0.36926780639553131 > 0.15573635705403555 > 0.58279925573702707 > dataset_14281034.dat > 2 > 3.0615317049300126 > 0.69851273356236065 > 5.4245506762976641 $$$$ CC(=N)NCc1ccc(S(N)(=O)=O)cc1__91mumeuxufh2l OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 12.6293 5.8069 24.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8920 4.7954 23.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 5.1790 22.9246 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3869 3.5735 23.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7760 2.4609 22.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3624 1.1710 23.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2602 0.8070 24.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8007 -0.3979 25.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4436 -1.2366 24.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 -2.7993 24.7013 S 0 0 0 0 0 0 0 0 0 0 0 0 15.0436 -2.4111 25.9339 N 0 5 0 0 0 0 0 0 0 0 0 0 12.9284 -3.5536 25.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8296 -3.2800 23.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5734 -0.8838 22.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0338 0.3228 22.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 3 1 11 -1 M END > -73.90104162,169.64041727,-59.50460459 > -163.44349673,58.78863363,-52.80921001,-75.90856078,13.03614099,0.34552805 23.95864308,-2.38391111,1.15598416,-2.53475455 > CC(=N)NCc1ccc(S(N)(=O)=O)cc1 > 4.15415e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399637/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.733 > -16.6907 > 1 > -2.11072 > 0 > 4 > -18.9143 > -1.11271 > 0.0720482 > -0.0572293 > 4.6065 > 0 > 0 > 0 > 0 > 0.100663 > -1.16193 > 0.00480322 > > 0 > -17.1143 > 0 > 1.48105 > -4.21494 > 0.463538 > -5.84176 > -1.14096 > 15 > -2.24887 > receptor > 0.995007 > 0.41144259532742666 > 0.15748388913641523 > 0.66540130151843813 > dataset_14281034.dat > 13 > 2.9177161675162684 > 1.0562067050788702 > 4.7792256299536673 $$$$ CO[C@@H](C)CNC(=O)c1ccc(S(N)(=O)=O)cc1__e5wkmnmzaaiu5 OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 9.5049 6.6012 24.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 6.0923 24.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0752 5.0663 25.4107 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9546 5.6878 26.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8475 4.1909 25.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 3.4917 23.7633 N 0 5 0 0 0 0 0 0 0 0 0 0 5.9038 2.8317 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8147 2.8001 23.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 2.0335 22.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3533 1.7284 21.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5461 0.9833 20.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 0.5446 19.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -0.4400 18.2329 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9031 -1.7979 18.4369 N 0 5 0 0 0 0 0 0 0 0 0 0 6.1609 0.3981 17.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1587 -0.5920 18.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 0.8620 20.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 1.6071 21.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 6 -1 14 -1 M END > -64.98315398,70.16957861,-59.72732327 > 81.89839239,62.87148782,-173.60303603,2.44337039,17.12590742,123.71329408 23.31511807,6.83806355,2.17950177,21.65826667,-1.41016500,-0.47713107,-2.19663326 > CO[C@@H](C)CNC(=O)c1ccc(S(N)(=O)=O)cc1 > 2.56163e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399699/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.8427 > -7.62668 > 1 > -1.52839 > 0 > 7 > -14.8301 > -0.423704 > -2.46546 > -0.0367169 > 5.59653 > 0 > 0 > 0 > 0 > -2.44711 > 3.30076 > -0.13697 > > 0 > -14.7505 > 0 > 0.671783 > -3.39698 > 0.453076 > -5.80206 > -0.819474 > 18 > -1.38015 > receptor > 0.994148 > 0.44485423835881044 > 0.22939966654505053 > 0.66030881017257037 > dataset_14281034.dat > 14 > 2.0838665304091708 > 0.87541799399425835 > 3.2923150668240835 $$$$ Cc1ccncc1CNO__oz8yn8s5wbbmj OpenBabel03232010353D 10 10 0 0 0 0 0 0 0 0999 V2000 10.9979 -2.0024 22.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7777 -1.5172 23.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4918 -2.4568 24.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2144 -2.0267 25.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2677 -0.7401 25.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6073 0.1580 25.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8457 -0.1628 24.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1445 0.9485 23.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0779 1.9967 22.7748 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4612 2.9309 23.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M CHG 1 9 1 M END > -75.40414004,168.78686774,-59.70950109 > -120.21105379,-80.99278663,91.71262844,12.19126671,-0.15945691,24.05500251 1.42602319,0.97959141,2.97950693 > Cc1ccncc1CNO > 3.67041e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399901/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.1065 > -10.7912 > 1 > -0.979796 > 0 > 2 > -14.8599 > -1.07912 > 0.926996 > 1.08613 > 1.52259 > 0 > 0 > 0 > 0 > 0.383931 > -1.20411 > 0.0926996 > > 0 > -17.2423 > 0 > 1.76155 > -4.28846 > 0.453933 > -5.81196 > -1.72423 > 10 > -2.71065 > receptor > 0.992328 > 0.23108123076947673 > 0.070722552241901257 > 0.39143990929705219 > dataset_14281034.dat > 6 > 2.5629583832786413 > 0.56771070883280306 > 4.5582060577244796 $$$$ CCC(CC)CNc1ccc(S(N)(=O)=O)cc1__wom6pdjzvvp5a OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 8.4407 -0.7005 24.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 0.1394 25.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 1.0788 24.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 1.4908 25.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.3399 26.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4083 2.2662 24.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8048 2.9408 23.1107 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7737 2.1360 21.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 1.9862 21.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 1.2049 19.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 0.5826 19.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 -0.4117 18.0868 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -1.6336 18.4355 N 0 5 0 0 0 0 0 0 0 0 0 0 6.2266 0.5194 17.1066 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -0.7394 17.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 0.7146 20.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9636 1.5011 21.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 7 1 13 -1 M END > -67.51640509,169.07996092,-59.72484120 > 157.50162635,-55.41565791,157.44792805,-66.85263252,130.23541130,-66.67531992 -29.75857914,6.72474426,0.67548827,21.49587735,-1.66518059,1.03328784,-1.67114281 > CCC(CC)CNc1ccc(S(N)(=O)=O)cc1 > 4.58669e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399581/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.0427 > -7.07653 > 1 > -1.62214 > 0 > 7 > -13.9612 > -0.416266 > 0.0188943 > 3.78627 > 2.6434 > 0 > 0 > 0 > 0 > -1.87424 > 1.53898 > 0.00111143 > > 0 > -16.985 > 0 > 0.898128 > -4.12236 > 0.453195 > -5.68403 > -0.999119 > 17 > -1.41427 > receptor > 0.991595 > 0.42151857530648823 > 0.22273810213087405 > 0.62029904848210238 > dataset_14281034.dat > 14 > 2.2904586397427873 > 0.72636853906807997 > 3.8545487404174947 $$$$ CCOC(=O)[C@@H](N)CCc1ccc(S(N)(=O)=O)cc1__b3wj98vvwiut2 OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 0.1953 6.7961 27.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 6.3435 26.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 5.3299 25.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 4.7838 25.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1646 5.0322 25.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 3.7342 24.0424 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1607 4.2685 23.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 3.3936 22.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9469 2.3814 21.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 2.0205 20.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 1.2865 21.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 0.9608 20.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 1.3671 19.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 0.9571 18.0355 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -0.4601 17.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 1.9271 16.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5486 0.5824 18.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 2.1188 18.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 2.4431 19.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 6 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > -72.03945539,-76.04157453,-59.65516433 > -177.57694569,4.87969784,45.11624505,-32.51932491,-178.53145876,-176.62529572 68.26808519,94.56986847,49.77229049,3.57076040,2.81081671,21.56219129,-2.07773694 0.01906518,-2.10085183 > CCOC(=O)[C@@H](N)CCc1ccc(S(N)(=O)=O)cc1 > 3.50289e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399652/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1094 > -5.25969 > 1 > -1.28949 > 0 > 9 > -15.2754 > -0.276826 > -3.82312 > -6.45377 > 11.1217 > -0.22616 > 0 > 0 > 0 > 0.172708 > -0.501371 > -0.201217 > > 0 > -11.0266 > 0 > 1.9291 > -3.5574 > 1.05509 > -5.17147 > -0.580348 > 19 > -1.05839 > receptor > 0.991343 > 0.40978296745778781 > 0.034658569348472106 > 0.7849073655671035 > dataset_14281034.dat > 14 > 1.5303419817799546 > 0.23017440940093098 > 2.8305095541589789 $$$$ NS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1__f4qm2omhorrki OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 13.7678 -3.6040 25.3621 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8089 -1.9912 24.9039 S 0 0 0 0 0 0 0 0 0 0 0 0 14.0930 -1.2286 26.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6602 -1.9377 23.7334 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1380 -1.7047 24.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3529 -0.7575 25.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 -0.5703 24.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4825 -1.3205 23.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0508 -1.0847 23.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3526 -0.4560 24.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 -1.6765 21.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2241 -1.3468 20.8395 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5044 -3.0377 21.9822 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 -1.2870 21.7062 F 0 0 0 0 0 0 0 0 0 0 0 0 10.2959 -2.2369 22.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6210 -2.4296 23.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 M END > -76.12837498,168.48387844,-59.69886036 > 39.80460444,118.63199926,-13.99992888,-54.06649976,10.54119999,-1.71925349 23.63210900,-0.29088950,0.31293419,-2.18650436 > NS(=O)(=O)c1ccc(C(=O)C(F)(F)F)cc1 > 3.20429e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399587/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.3899 > -10.6932 > 1 > -1.0179 > 0 > 4 > -16.6324 > -0.668328 > -2.46735 > -4.01932 > 7.03609 > 0 > 0 > 0 > 0 > -0.457687 > -0.931672 > -0.154209 > > 0 > -17.2293 > 0 > 1.89339 > -4.30574 > 0.454444 > -5.80873 > -1.07683 > 16 > -1.89937 > receptor > 0.990601 > 0.2683174448771154 > 0.24631808288113261 > 0.29031680687309824 > dataset_14281034.dat > 7 > 2.6616728787189339 > 0.68736968790856279 > 4.6359760695293062 $$$$ N/C(=N/O)c1cccc(S(N)(=O)=O)c1__dlizyc2olc9jn OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 12.2654 -0.1330 26.2234 N 0 5 0 0 0 0 0 0 0 0 0 0 12.4480 -0.6199 24.7274 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8140 -0.5224 24.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7487 -1.8493 24.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6200 0.6154 23.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4963 0.2930 22.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0302 1.2117 22.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7153 2.4187 21.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8360 2.7644 22.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6514 3.9741 22.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7244 4.4097 21.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3019 4.6515 23.2833 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4014 4.2126 24.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2538 1.8505 23.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 1 -1 12 1 M END > -75.73121329,169.53837899,-59.71306394 > -164.21869014,-115.00280916,-29.51568496,-91.00087399,12.18500464,1.47303523 23.56011434,-1.67479721,-0.79498816,-0.50146398 > N/C(=N/O)c1cccc(S(N)(=O)=O)c1 > 2.21756e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399645/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.4263 > -12.9669 > 1 > -0.919626 > 0 > 3 > -18.2402 > -0.926209 > -2.24813 > -3.29478 > 8.84189 > 0 > 0 > 0 > 0 > -0.600743 > -0.297967 > -0.160581 > > 0 > -17.2113 > 0 > 1.73154 > -4.28399 > 0.453762 > -5.78026 > -1.22938 > 14 > -2.31617 > receptor > 0.999972 > 0.32655414127594035 > 0.19795028998682493 > 0.45515799256505574 > dataset_14281034.dat > 4 > 2.7497426150395219 > 0.67895285058023958 > 4.820532379498804 $$$$ CC(C)(CNC(=N)NN)c1ccccc1__qvnhkbf34osgd OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 12.3407 0.2812 24.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 0.2329 23.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1894 -0.5425 24.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1011 1.6767 23.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2514 2.5989 23.1352 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1361 3.9287 22.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9328 4.5153 22.8297 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2786 4.6864 22.8519 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2018 6.0700 22.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3050 -0.4263 22.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7217 -1.2769 21.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4844 -1.8641 20.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8477 -1.6127 20.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4515 -0.7763 21.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6918 -0.1947 22.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 7 1 M END > -74.71241233,168.70535734,-59.80474646 > 51.93349081,143.16036880,-170.93824050,166.84052428,12.34449132,1.30028954 22.67843509,1.50877541,-0.72504629,-2.99972823 > CC(C)(CNC(=N)NN)c1ccccc1 > 3.87603e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399991/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.0147 > -5.1885 > 1 > -1.6668 > 0.00451545 > 4 > -8.94397 > -0.3459 > 0.286117 > 0.448692 > 3.80462 > 0 > 0 > 0 > 0 > 0.0617708 > 1.5736 > 0.0190744 > > 0 > -17.1123 > 0 > 1.67725 > -4.26943 > 0.449308 > -5.68144 > -1.14082 > 15 > -1.46765 > receptor > 0.999623 > 0.38262438834137036 > 0.15962697089057706 > 0.60562180579216363 > dataset_14281034.dat > 6 > 3.6326741519324024 > 0.75816701373658946 > 6.5071812901282149 $$$$ N=C(N)Cc1ccc(S(N)(=O)=O)cc1__rihly1f04k7zb OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 9.8222 -2.3622 21.8844 N 0 5 0 0 0 0 0 0 0 0 0 0 9.8716 -1.6938 23.3198 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -1.4176 23.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8420 -2.2805 24.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5669 -0.0442 23.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9320 0.1738 23.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4632 1.4280 22.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6280 2.4631 22.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2250 3.7785 22.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1223 4.4303 23.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5746 4.8142 24.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4049 4.6097 22.8430 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2483 2.2344 22.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7181 0.9778 22.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 1 -1 12 1 M END > -75.75186139,168.71550399,-59.74092779 > 170.61424353,-94.64080716,-53.62966800,-64.22508735,11.16744457,0.93988834 23.08572662,-2.07832834,-0.19460684,-0.14377319 > N=C(N)Cc1ccc(S(N)(=O)=O)cc1 > 2.74799e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399594/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.578 > -13.0877 > 1 > -1.46088 > 0 > 4 > -17.5207 > -0.934835 > -0.271164 > -0.192082 > 3.28273 > 0 > 0 > 0 > 0 > -0.175123 > -1.20673 > -0.0193689 > > 0 > -17.2191 > 0 > 1.81654 > -4.29302 > 0.452419 > -5.79322 > -1.22994 > 14 > -2.18414 > receptor > 0.999393 > 0.32695413980389121 > 0.11193618218522386 > 0.54197209742255859 > dataset_14281034.dat > 12 > 3.0837595661526467 > 0.69824444512370165 > 5.4692746871815912 $$$$ N#Cc1ccc(NCCNC(=N)N)nc1__tgubrqrpd10bh OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 7.6701 -4.1795 21.7124 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4882 -3.4252 22.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4972 -2.4931 22.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9965 -2.4401 23.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0128 -1.5321 24.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4829 -0.7045 23.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6204 0.1618 23.2703 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2514 1.5328 23.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8183 2.4546 22.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5907 3.8542 23.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5699 4.6884 23.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8472 4.3042 23.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2601 5.9327 23.7985 N 0 3 0 0 0 0 0 0 0 0 0 0 11.0171 -0.7263 21.7798 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 -1.6174 21.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 7 1 13 1 M END > -75.36045444,168.49945530,-59.64166336 > -91.82566280,-80.65815403,-173.69342802,67.78773748,11.17070843,0.56457549 22.92901251,2.05942648,0.47206730,3.05766202 > N#Cc1ccc(NCCNC(=N)N)nc1 > 3.77896e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399470/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.6564 > -15.586 > 1 > -1.73569 > 0.00116272 > 4 > -19.0905 > -1.03907 > -0.836065 > -0.23557 > 4.73633 > 0 > 0 > 0 > 0 > -0.718281 > 0.0570393 > -0.0557377 > > 0 > -17.2343 > 0 > 1.78568 > -4.29223 > 0.457165 > -5.81942 > -1.14896 > 15 > -2.24376 > receptor > 0.999302 > 0.30607153076056909 > 0.078186675228303207 > 0.53395638629283493 > dataset_14281034.dat > 2 > 3.0479719736483277 > 0.42135599504806837 > 5.6745879522485874 $$$$ CC(CC(=N)N)C(=O)OCc1ccccc1__jibl0l204su48 OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 9.3544 5.0234 23.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2449 4.1058 22.8675 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5877 3.8109 23.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6367 4.8818 23.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3508 6.1623 23.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8946 4.4882 23.5057 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5347 2.8117 22.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2298 2.5008 21.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1382 2.1626 23.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 0.8275 23.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7782 -0.0190 22.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6007 -0.8666 21.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6528 -1.6565 21.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8896 -1.6144 22.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0720 -0.7817 23.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0213 0.0143 23.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 6 1 M END > -76.14488327,168.64984781,-59.64943837 > -76.50448446,114.76798106,33.29977317,-170.56698509,64.99568329,-132.87527146 10.73690897,2.11677409,22.94932853,1.34735173,-0.07562121,0.16657966 > CC(CC(=N)N)C(=O)OCc1ccccc1 > 2.60504e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400085/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.6384 > -12.8884 > 1 > -2.63945 > 0.0165366 > 6 > -15.397 > -0.805526 > -3.51378 > -7.38769 > 12.2525 > 0.206889 > -0.206889 > 0 > 0 > -0.523355 > 0.633814 > -0.219611 > > 0 > -17.2362 > 0 > 1.87854 > -4.3059 > 0.456797 > -5.81942 > -1.07727 > 16 > -2.1024 > receptor > 0.997741 > 0.385262535249977 > 0.14522900228583749 > 0.62529606821411654 > dataset_14281034.dat > 12 > 3.6317441743534982 > 1.1179378528474746 > 6.1455504958595188 $$$$ CCC(=N)NCCc1ccc(S(N)(=O)=O)cc1__vqpaimpebo4pi OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 13.2140 4.4058 23.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 5.0076 22.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 4.1581 23.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8475 4.6025 23.8550 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7440 3.0153 22.3895 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5693 2.1480 22.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 0.7345 21.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8199 -0.0018 22.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1599 0.4347 22.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1297 -0.2995 23.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7650 -1.4728 24.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0813 -2.4087 24.9433 S 0 0 0 0 0 0 0 0 0 0 0 0 13.3960 -3.7457 25.4542 N 0 5 0 0 0 0 0 0 0 0 0 0 15.0429 -2.6046 23.8614 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4995 -1.4859 25.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4421 -1.9146 24.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4691 -1.1759 23.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 4 1 13 -1 M END > -72.20750828,71.57493649,-59.69925716 > 108.59718041,-165.63245666,63.38263222,-62.71517978,-174.51504111,-83.52771715 12.17932788,0.35689858,23.73755304,-2.04212254,0.41361685,3.05376635 > CCC(=N)NCCc1ccc(S(N)(=O)=O)cc1 > 2.51862e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399656/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.2398 > -13.2875 > 1 > -0.797143 > 0.129305 > 6 > -22.6237 > -0.781616 > -1.87672 > 0.237131 > 5.78815 > 0 > 0 > 0 > 0 > -1.99528 > 0.26621 > -0.110395 > > 0 > -15.0757 > 0 > 1.40112 > -3.55741 > 0.454425 > -5.95316 > -0.886804 > 17 > -1.77881 > receptor > 0.993081 > 0.4221273902977456 > 0.30024152929402409 > 0.54401325130146705 > dataset_14281034.dat > 12 > 4.0987011699811813 > 2.0707525048532487 > 6.126649835109113 $$$$ Cc1csc(-c2nnc(O)o2)c1__kov3qhtyu2gil OpenBabel03232010353D 12 13 0 0 0 0 0 0 0 0999 V2000 13.0034 -2.0372 23.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2229 -0.7850 23.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8754 -0.7303 22.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2966 0.8701 22.5524 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8441 1.5307 22.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0718 2.9453 22.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2217 3.5508 23.0721 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0371 4.8690 23.0237 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7806 5.0586 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1357 6.1905 22.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0742 3.8998 22.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7769 0.5361 23.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 M CHG 2 7 1 8 1 M END > -75.56806362,167.82083584,-59.64313656 > -178.35945567,178.84452228,11.78278262,2.13794134,22.84577565,-1.57118333 -0.19916319,-0.01995416 > Cc1csc(-c2nnc(O)o2)c1 > 2.90241e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399425/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.1488 > -15.9702 > 1 > -2.34856 > 0 > 1 > -14.3851 > -1.33085 > 0.0434467 > -0.022904 > 0.0494222 > 0 > 0 > 0 > 0 > 0.0548987 > -0.822468 > 0.00362056 > > 0 > -17.222 > 0 > 1.8871 > -4.30453 > 0.457095 > -5.81568 > -1.43517 > 12 > -2.7624 > receptor > 0.991593 > 0.40090332795741213 > 0.22611192343867326 > 0.57569473247615099 > dataset_14281034.dat > 2 > 3.5070957683862947 > 1.5920589332406858 > 5.4221326035319031 $$$$ N#CCC(CN)c1ccc(S(N)(=O)=O)cc1__zgh37oqox6pql OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 6.7493 1.3549 20.2486 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6236 0.6586 20.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6775 -0.1807 21.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0439 0.3943 22.9336 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8582 0.2854 23.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1349 0.8809 25.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2961 -0.2997 23.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3984 0.4575 23.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5551 -0.1728 24.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6107 -1.5664 24.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1444 -2.3636 24.9768 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7382 -3.8325 25.4129 N 0 5 0 0 0 0 0 0 0 0 0 0 14.9837 -2.3165 23.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5681 -1.4890 26.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -2.3342 24.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3669 -1.7013 23.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 12 -1 M END > -75.26053808,170.25568006,-59.68739440 > 67.27565621,-176.89834491,127.16270708,-57.51543058,159.84650643,152.83854682 11.21164446,-0.91945274,23.83366828,-2.83221352,-0.50275746,1.39782218 > N#CCC(CN)c1ccc(S(N)(=O)=O)cc1 > 3.2817e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399598/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.5336 > -9.56002 > 1 > -1.13104 > 0 > 6 > -17.1145 > -0.597501 > 0.212742 > 0.505985 > 2.23868 > 0 > 0 > 0 > 0 > -0.0402507 > -1.36629 > 0.0132964 > > 0 > -17.1863 > 0 > 1.60017 > -4.26766 > 0.454992 > -5.75133 > -1.07414 > 16 > -1.65835 > receptor > 0.990580 > 0.40977019857427571 > 0.27741290871098856 > 0.54212748843756287 > dataset_14281034.dat > 11 > 3.6802124261162832 > 1.5453772742568463 > 5.8150475779757214 $$$$ CC(C)(NC(=O)NCc1ccccc1)C(N)=NO__x7xep60chk5h7 OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 6.6913 -0.5841 21.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 0.4612 20.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 1.8454 21.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 0.3213 20.6124 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5791 0.9501 21.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2694 1.9233 21.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6380 0.3286 22.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8921 -1.1013 22.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3431 -1.4202 23.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2020 -1.6443 21.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5646 -1.8631 22.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0810 -1.8552 23.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2387 -1.6292 24.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8755 -1.4109 24.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8955 0.2309 19.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8436 0.2072 18.1469 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.0920 18.7768 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1862 -0.1205 17.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 17 1 M END > -167.56243348,169.61483783,-59.68214856 > -86.86061569,-130.48846770,-104.81094107,47.86535992,96.27669760,-93.52216115 83.57775369,9.35044618,-0.24359029,21.26602757,2.72283233,0.49328552,-1.99697137 > CC(C)(NC(=O)NCc1ccccc1)C(N)=NO > 4.4761e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400077/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.3281 > -16.9258 > 1 > -1.9759 > 0.01039 > 6 > -21.6597 > -0.940323 > -4.74133 > -2.97149 > 7.44167 > 0.354102 > -0.489199 > 0 > 0 > -4.45953 > 3.31895 > -0.263407 > > 0 > -11.6609 > 0 > 1.30733 > -3.24983 > 0.455243 > -3.54139 > -0.647829 > 18 > -1.85156 > receptor > 0.999855 > 0.47054265205140372 > 0.139798095735953 > 0.80128720836685441 > dataset_14281034.dat > 11 > 4.2395390673316848 > 1.1588323270508438 > 7.3202458076125252 $$$$ NS(=O)(=O)c1ccccc1NO__bkw16fsar4j86 OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 13.3367 -1.6460 26.1201 N 0 5 0 0 0 0 0 0 0 0 0 0 13.4199 -1.5999 24.5325 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2908 -0.5451 24.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6137 -2.8995 23.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7672 -1.1332 23.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8924 -2.2005 23.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 -1.9557 23.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2090 -0.6457 22.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 0.4154 23.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3813 0.1956 23.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2072 1.3051 24.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6163 2.1840 22.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 1 -1 M END > -75.02360133,169.10846528,-59.72911797 > -3.30372426,-90.71853554,120.09362196,-141.19921082,12.14400558,-0.75903895 23.94150112,0.50058680,0.32145206,2.93657521 > NS(=O)(=O)c1ccccc1NO > 3.11377e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399671/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.4538 > -11.4414 > 1 > -1.79693 > 0.00863763 > 3 > -13.775 > -0.953447 > 2.21359 > 1.34111 > 2.25106 > 0.615158 > -0.706491 > 0 > 0 > -0.548509 > -0.719669 > 0.184465 > > 0 > -17.226 > 0 > 1.6776 > -4.27592 > 0.452989 > -5.79163 > -1.4355 > 12 > -2.20448 > receptor > 0.999822 > 0.25985625832822168 > 0.11442617304410854 > 0.40528634361233484 > dataset_14281034.dat > 4 > 3.0079624884230194 > 0.67018897133226818 > 5.3457360055137677 $$$$ CN(O)Cc1ccc(S(N)(=O)=O)cc1__8pww5ae1pgxjv OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 13.0929 5.0738 22.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8624 4.0998 23.2441 N 0 3 1 0 0 0 0 0 0 0 0 0 12.8141 4.8281 24.4966 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6615 3.1995 23.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9421 1.7490 23.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 0.7733 22.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8604 -0.5736 22.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4359 -0.9439 23.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7050 -2.7028 24.1494 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1052 -2.7948 25.6808 N 0 5 0 0 0 0 0 0 0 0 0 0 11.4095 -3.2890 23.8336 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7750 -3.0030 23.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7774 0.0065 24.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5324 1.3537 24.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 2 1 10 -1 M END > -74.95515912,168.91429795,-59.70936917 > 78.39605227,132.24665135,-127.04380758,-169.77102792,37.59481332,12.51262398 0.30543824,23.71368756,1.58785717,-1.22127480,-0.10833741 > CN(O)Cc1ccc(S(N)(=O)=O)cc1 > 3.92723e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399669/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.0443 > -10.5148 > 1 > -1.49389 > 0 > 4 > -14.8356 > -0.751061 > 0.709589 > 2.34907 > 3.17743 > 0 > 0 > 0 > 0 > -0.464946 > -0.370655 > 0.0506849 > > 0 > -17.239 > 0 > 1.68813 > -4.27877 > 0.45394 > -5.80496 > -1.23136 > 14 > -1.93173 > receptor > 0.999749 > 0.37757961326980216 > 0.23472778078146289 > 0.52043144575814149 > dataset_14281034.dat > 2 > 3.0893500243313969 > 1.2188291436258685 > 4.9598709050369241 $$$$ ONC(c1ccccc1)c1ccncc1__ewtqeujg4s8qd OpenBabel03232010353D 15 16 0 0 0 0 0 0 0 0999 V2000 11.5468 3.9406 22.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2529 2.7063 22.7629 N 0 3 0 0 0 0 0 0 0 0 0 0 11.4858 1.5121 23.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3451 1.2002 22.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3496 2.1508 22.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2551 1.8104 21.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1426 0.5251 20.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1297 -0.4205 20.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 -0.0887 21.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3441 0.2893 23.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2504 -0.2181 22.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0417 -1.3293 22.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9443 -1.9118 24.1906 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1065 -1.4638 25.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2943 -0.3546 24.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 2 1 13 1 M END > -77.14625318,167.16963967,-59.62893666 > -92.38967578,75.60361139,-58.74392818,-52.13272977,11.36431087,0.62514942 22.78683611,-2.66690360,0.55756734,-3.10545073 > ONC(c1ccccc1)c1ccncc1 > 2.29252e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399244/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.5766 > -18.755 > 1 > -2.14126 > 0 > 3 > -19.8747 > -1.25034 > 1.3888 > 1.04955 > 1.79736 > 0 > 0 > 0 > 0 > 0.864022 > -2.4552 > 0.0925865 > > 0 > -17.2104 > 0 > 2.18535 > -4.3351 > 0.457766 > -5.85256 > -1.14736 > 15 > -2.30511 > receptor > 0.998654 > 0.30313784666044491 > 0.040530100181299586 > 0.56574559313959027 > dataset_14281034.dat > 12 > 3.2525294061178984 > 0.49204836752325659 > 6.013010444712541 $$$$ N=C(NN)NCc1ncccn1__e5l2vep8v640n OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 10.3821 5.0252 23.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7781 5.1052 23.3713 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5072 3.9525 23.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8396 4.0477 23.1137 N 0 3 0 0 0 0 0 0 0 0 0 0 11.8843 2.7601 23.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5298 1.4430 23.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5247 0.3680 22.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9520 -0.6303 21.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0419 -1.5812 21.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7428 -1.5667 22.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3734 -0.5163 22.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2696 0.4327 23.2170 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 4 1 12 1 M END > -75.96010317,166.98682026,-59.71018003 > -145.21600194,-163.22677136,144.57816013,11.42359935,1.71444975,22.86818456 1.29276258,0.13592500,0.23267713 > N=C(NN)NCc1ncccn1 > 3.94157e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399074/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.5568 > -11.5175 > 1 > -2.17748 > 0 > 3 > -12.5141 > -0.959791 > 0.191404 > 0.000541758 > 3.99634 > 0.0653556 > -0.162669 > -0.0218639 > 0.0218639 > 0.0782437 > -0.66306 > 0.0159503 > > 0 > -17.2307 > 0 > 2.03592 > -4.31949 > 0.453901 > -5.8319 > -1.43589 > 12 > -2.37973 > receptor > 0.998073 > 0.32138319083811695 > 0.094758948267189974 > 0.5480074334090439 > dataset_14281034.dat > 2 > 2.8414455688632683 > 0.32853774926673585 > 5.3543533884598027 $$$$ Cc1ccncc1CNC(=N)NN__cec3aidd17mei OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 11.5079 -1.5859 21.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2943 -1.3733 23.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 -2.4648 23.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6907 -2.3209 24.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7077 -1.1332 25.5730 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0608 -0.0562 25.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3210 -0.1349 23.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5693 1.0919 23.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3264 2.3067 23.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4556 3.3486 22.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 3.3473 21.6540 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1970 4.4447 23.2484 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3527 5.5320 22.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 2 5 1 11 1 M END > -76.89163057,169.18021381,-59.71288954 > -145.48721164,138.17855251,-166.25295482,12.64532073,0.98629676,23.48717178 1.52802063,0.98278304,2.92370815 > Cc1ccncc1CNC(=N)NN > 3.58726e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399899/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -39.2514 > -22.3721 > 1 > -2.80125 > 0 > 3 > -21.2478 > -1.72093 > 0.333685 > -0.178798 > 3.86511 > -0.00584184 > -0.0141731 > 0 > 0 > 0.442946 > -0.924947 > 0.025668 > > 0 > -17.213 > 0 > 1.93153 > -4.30844 > 0.453771 > -5.79893 > -1.32408 > 13 > -3.01934 > receptor > 0.995974 > 0.28550694487310008 > 0.038128294563245034 > 0.53288559518295509 > dataset_14281034.dat > 4 > 2.7793513589488192 > 0.6294967600515966 > 4.9292059578460421 $$$$ NC[C@H](O)c1ccccc1S(N)(=O)=O__e2i3wlzk5731f OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 9.1326 1.1610 23.9844 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1743 2.1254 22.6137 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4593 1.9319 21.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9394 1.8548 21.9158 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 3.7794 23.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8991 4.1396 23.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7187 5.3811 24.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7683 6.2851 24.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9943 5.9475 23.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2288 4.6816 23.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6340 4.4327 22.8137 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0171 5.4449 21.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7031 4.4888 23.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0580 4.3751 23.3113 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 14 1 M END > -74.91973584,69.14489697,-59.62431164 > -64.15143091,-70.61067391,124.39307187,-59.22018173,-174.13149041,145.65804993 10.07115298,3.76946592,23.15771029,-2.61224015,0.17657413,0.34254151 > NC[C@H](O)c1ccccc1S(N)(=O)=O > 3.51476e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399712/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.9427 > -15.2936 > 1 > -3.18548 > 0.0600418 > 4 > -14.1632 > -1.0924 > -2.48721 > -5.2348 > 9.71698 > 0.111632 > -0.196801 > 0 > 0 > -0.249353 > -1.09389 > -0.177658 > > 0 > -15.1618 > 0 > 1.502 > -3.60528 > 0.457983 > -5.94479 > -1.08299 > 14 > -2.35305 > receptor > 0.994701 > 0.23888588670528177 > 0.013217530660832089 > 0.46455424274973145 > dataset_14281034.dat > 13 > 1.455273508826302 > 0.14074742887459085 > 2.7697995887780138 $$$$ COC(C#N)Cc1ccc(S(N)(=O)=O)cc1__ihpkem9bm96rm OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 10.3195 4.6374 23.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5366 3.4400 22.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4206 2.5330 22.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2422 3.1017 21.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 3.5769 21.4058 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8096 1.2164 21.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7893 0.3681 22.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4566 -0.9385 23.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3919 -1.7376 23.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6625 -1.2293 24.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8799 -2.3190 24.8229 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0700 -3.6139 25.2691 N 0 5 0 0 0 0 0 0 0 0 0 0 14.8416 -2.5693 23.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3694 -1.4930 25.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9997 0.0786 23.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0602 0.8755 23.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 6 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 12 -1 M END > -75.48872406,168.41192898,-59.71477888 > 66.73410290,72.16969827,120.87293793,-10.19723399,-160.15981606,11.64829739 0.14767920,23.52508880,-2.32003119,0.46753250,3.11185901 > COC(C#N)Cc1ccc(S(N)(=O)=O)cc1 > 3.84613e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399583/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.7317 > -9.00766 > 1 > -0.197058 > 6.68012e-05 > 5 > -18.738 > -0.562979 > 0.498593 > 0.661968 > 2.28426 > 0 > 0 > 0 > 0 > 0.16761 > -0.772526 > 0.0311621 > > 0 > -17.2226 > 0 > 1.81214 > -4.29428 > 0.45368 > -5.79654 > -1.07641 > 16 > -1.60823 > receptor > 0.992664 > 0.35719720015030382 > 0.16672465816670648 > 0.54766974213390118 > dataset_14281034.dat > 12 > 3.7889029295069423 > 1.8776146826064621 > 5.7001911764074222 $$$$ NCC=Cc1ccccc1S(N)(=O)=O__200nk4dtrw4pg OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 14.4686 -1.9212 23.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6724 -0.9458 22.2718 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1338 0.4003 22.5117 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8333 -1.5696 20.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 -1.0382 22.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5114 -2.2938 23.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1909 -2.4427 23.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 -1.3433 23.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8037 -0.0902 23.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1231 0.0810 22.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5189 1.4283 22.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8985 2.3660 23.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4627 3.6888 22.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3887 4.1911 23.9371 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 14 1 M END > -75.19402746,169.90835423,-59.69407242 > 65.49229870,-40.27621022,-97.69283859,-150.74622539,48.26547398,12.35438315 0.00226621,22.87862379,-1.74338649,0.25336385,0.12316255 > NCC=Cc1ccccc1S(N)(=O)=O > 2.21756e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399645/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.9021 > -15.1549 > 1 > -1.74008 > 0.129009 > 4 > -19.2837 > -1.08249 > -1.53405 > -3.24163 > 19.3707 > 0 > 0 > 0 > 0 > 0.0867614 > -1.77086 > -0.109575 > > 0 > -17.2132 > 0 > 1.62313 > -4.27086 > 0.454673 > -5.77716 > -1.22951 > 14 > -2.42158 > receptor > 0.991805 > 0.41047700805101728 > 0.24681823934235103 > 0.57413577675968352 > dataset_14281034.dat > 2 > 3.9710665661681723 > 1.4659526316340068 > 6.4761805007023376 $$$$ CN(C=O)c1ccc(S(N)(=O)=O)cc1__70fj543k6i9ah OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 8.5886 -2.0661 24.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 -0.7814 23.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8305 0.0268 24.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 -0.2455 25.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 -0.4335 22.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 0.6178 21.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 0.9317 20.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 0.1962 19.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5339 0.6135 18.2123 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -0.7511 17.6144 N 0 5 0 0 0 0 0 0 0 0 0 0 5.4888 1.5792 18.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6963 1.1628 17.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6788 -0.8397 20.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 -1.1574 21.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 10 -1 M END > -77.29331186,168.55652907,-59.65689215 > -164.26109881,148.87119235,-110.86154024,7.74370350,-0.01047218,20.83670143 0.93629185,0.76982010,2.25259601 > CN(C=O)c1ccc(S(N)(=O)=O)cc1 > 4.53836e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399600/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.5717 > -10.6268 > 1 > -1.81476 > 0 > 3 > -12.8567 > -0.75906 > 0.285604 > -0.0693477 > 3.10577 > 0 > 0 > 0 > 0 > 0.320278 > 1.00711 > 0.0204003 > > 0 > -17.2305 > 0 > 2.05442 > -4.32731 > 0.456444 > -5.82707 > -1.23075 > 14 > -1.96941 > receptor > 0.991503 > 0.37251977714710527 > 0.28051431603088545 > 0.46452523826332515 > dataset_14281034.dat > 16 > 2.7661760863299523 > 0.5129230946212362 > 5.0194290780386686 $$$$ CCOC(=O)[C@H](N)CCc1ccc(S(N)(=O)=O)cc1__gzskr9e0ucjw4 OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 6.6544 -5.0828 21.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0574 -3.7475 21.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 -2.7097 21.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -1.4428 21.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -1.1531 20.9373 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 -0.4165 22.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7021 0.8042 22.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 -0.1496 21.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4889 -1.3885 20.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5396 -1.5709 21.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1700 -1.8641 23.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1463 -2.0437 24.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4943 -1.9277 23.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7386 -2.1563 25.2464 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7291 -3.7061 25.5921 N 0 5 0 0 0 0 0 0 0 0 0 0 14.9739 -1.7056 24.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2405 -1.2846 26.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8791 -1.6236 22.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8991 -1.4466 21.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 6 0 0 0 6 4 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 1 15 -1 M END > -74.61483738,70.96873730,-59.73478611 > 177.83492463,6.61722642,-64.62010467,68.21123882,-147.11796766,-83.64149119 66.17855174,71.23414248,113.65861057,10.14016925,-1.85052431,23.00858761 3.02731966,-0.44128293,-0.18429997 > CCOC(=O)[C@H](N)CCc1ccc(S(N)(=O)=O)cc1 > 3.50289e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399652/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.407 > -10.2582 > 1 > -1.01967 > 0 > 9 > -21.1913 > -0.539907 > -2.01993 > -2.7436 > 9.57354 > 0 > 0 > 0 > 0 > -0.648132 > -0.61808 > -0.106312 > > 0 > -15.1288 > 0 > 1.63138 > -3.6011 > 0.452715 > -5.96434 > -0.796253 > 19 > -1.44247 > receptor > 0.991304 > 0.29047157001587925 > 0.065742817905726739 > 0.51520032212603173 > dataset_14281034.dat > 11 > 2.9933803312078 > 0.65372627990788568 > 5.333034382507714 $$$$ CC(CNC(N)=NN)COCc1ccccc1__etahsieyo9d0r OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 12.2497 0.4218 24.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1597 0.7660 23.4092 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2376 2.2237 22.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6309 2.6949 22.9329 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0115 3.9074 22.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1097 4.8177 22.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3512 4.2106 22.4434 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7618 5.4615 21.9608 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2351 -0.1760 22.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9535 -0.4032 21.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3662 0.7687 21.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 0.5082 20.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9333 1.4090 21.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5938 1.1922 20.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 0.0754 20.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -0.8254 19.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5430 -0.6135 20.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -76.06165106,169.65605569,-59.68463964 > 32.93677124,148.76308058,175.42925862,115.49440209,64.77264682,-167.36504833 130.82719390,10.25814986,1.62929228,21.82735532,-0.36176383,0.44747641,2.80091526 > CC(CNC(N)=NN)COCc1ccccc1 > 3.17848e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400002/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.6769 > -15.8392 > 1 > -2.24124 > 0 > 7 > -20.619 > -0.931717 > 6.35378 > 5.56903 > 4.38723 > -0.00495817 > -0.0101246 > 0 > 0 > 3.58613 > -0.266506 > 0.373752 > > 0 > -17.1915 > 0 > 1.76638 > -4.29031 > 0.455124 > -5.76326 > -1.01126 > 17 > -1.56923 > receptor > 0.999875 > 0.3386055698655725 > 0.058450382416170711 > 0.61876075731497426 > dataset_14281034.dat > 3 > 3.3393356188402823 > 0.40745459450497767 > 6.2712166431755874 $$$$ Cc1ccnc(N(C)CC/C(N)=N/O)c1__2sagkzmk7fpa6 OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 14.4749 -2.0036 25.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8591 -1.5151 24.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2545 -2.0150 23.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6648 -1.4863 22.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7471 -0.4877 22.2198 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3396 -0.0098 23.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4629 1.0796 23.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0232 0.8275 23.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0007 2.2226 22.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3869 3.3784 23.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3172 4.3818 22.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5376 3.9974 22.5537 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8099 5.6028 22.7825 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5451 6.6795 22.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8771 -0.5160 24.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 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 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -74.62335637,169.07847462,-59.69979607 > 87.68996982,-107.97344627,161.69473960,-64.04869246,-70.32086987,12.95743576 1.49576328,23.27975036,-1.53275014,-0.18625697,-0.19143352 > Cc1ccnc(N(C)CC/C(N)=N/O)c1 > 1.30047e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399723/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -40.4804 > -20.4905 > 1 > -2.26523 > 0 > 4 > -22.1887 > -1.36604 > -2.77228 > -0.845714 > 6.24165 > 0.912342 > -0.912342 > 0 > 0 > -5.45138 > 4.39497 > -0.184818 > > 0 > -17.2176 > 0 > 1.62784 > -4.27131 > 0.454399 > -5.78105 > -1.14784 > 15 > -2.69869 > receptor > 0.999853 > 0.33554617102078921 > 0.12629765104199325 > 0.54479469099958522 > dataset_14281034.dat > 2 > 2.8903873261353605 > 0.44341062464889108 > 5.3373640276218293 $$$$ N/C(=N/O)NCc1ccc(Br)cc1__ege1k8zb7bnen OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 13.7475 -1.6940 25.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6499 -1.6222 24.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9746 -0.6122 23.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3080 0.4595 24.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 0.8511 23.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0981 1.8918 22.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9397 2.2676 22.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7393 1.6093 22.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1722 2.1238 21.3704 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.6864 0.5794 23.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8442 0.2041 23.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2574 -2.6053 23.5240 N 0 3 0 0 0 0 0 0 0 0 0 0 14.2847 -2.7350 22.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -76.44018321,168.76878562,-59.64199730 > -145.48287235,-92.24750202,-67.64976944,10.34025883,0.52076058,22.78681137 0.05891967,-0.61932087,1.12092235 > N/C(=N/O)NCc1ccc(Br)cc1 > 3.06298e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399124/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.8002 > -11.2585 > 1 > -1.11688 > 0 > 2 > -14.8611 > -0.866037 > -2.31025 > -3.4706 > 7.14823 > 0 > 0 > 0 > 0 > -0.574954 > -0.322844 > -0.177712 > > 0 > -17.2315 > 0 > 1.9082 > -4.30757 > 0.457149 > -5.82556 > -1.3255 > 13 > -2.36925 > receptor > 0.999679 > 0.29371310724429472 > 0.038006920817103287 > 0.54941929367148612 > dataset_14281034.dat > 12 > 2.67389123040804 > 0.28996706343273854 > 5.0578153973833402 $$$$ CC(N)C(O)Cc1ccc(S(N)(=O)=O)cc1__uxhiizn6qkzlg OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 11.5809 5.8575 23.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4667 5.0254 22.1436 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6831 5.8588 21.8484 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9781 3.7222 22.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 13.5843 4.0932 24.0562 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9011 2.6423 22.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4761 1.3180 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3999 0.9116 24.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9475 -0.3058 25.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5581 -1.1262 24.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2409 -2.7072 24.7479 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0186 -3.5078 25.3655 N 0 5 0 0 0 0 0 0 0 0 0 0 14.7689 -3.2765 23.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2459 -2.2681 25.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6457 -0.7406 22.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1023 0.4822 22.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 3 1 12 -1 M END > -75.52475798,-73.18080080,-59.54999981 > -64.43021608,-52.27383350,69.03662110,170.62232903,101.37070624,59.29070659 178.50436712,13.34410698,0.76588766,23.78185427,1.88160566,0.94287091,-0.51407339 > CC(N)C(O)Cc1ccc(S(N)(=O)=O)cc1 > 1.5196e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399695/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.2729 > -15.6075 > 1 > -1.11691 > 0.0161297 > 5 > -22.2907 > -0.975472 > -2.67032 > -6.03058 > 9.23417 > 0.0760756 > -0.0760756 > 0 > 0 > 0.0863135 > 0.51909 > -0.166895 > > 0 > -10.995 > 0 > 1.99595 > -3.59709 > 1.11128 > -5.31929 > -0.687191 > 16 > -1.82956 > receptor > 0.999498 > 0.39082013547473121 > 0.15779453493642601 > 0.62384573601303639 > dataset_14281034.dat > 13 > 2.7006904738468394 > 0.94323452951073872 > 4.45814641818294 $$$$ N#Cc1cncc(CS/C(N)=N/N)c1__umon33mnbmck6 OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 8.3544 -2.1471 21.3905 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3653 -1.8005 21.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5687 -1.3179 22.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5631 -2.1967 22.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7121 -1.7971 23.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8778 -0.4718 23.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9243 0.4978 23.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2459 1.9462 23.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4430 3.1492 22.4523 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3160 4.6234 22.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1185 5.4179 23.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2372 4.8600 21.7192 N 0 3 0 0 0 0 0 0 0 0 0 0 14.0907 5.9529 21.8183 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7575 0.0484 22.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -76.26816025,68.97441625,-59.69050739 > 150.86491391,-164.22101576,-79.73722962,55.12907482,11.72188209,1.53112149 22.64531419,1.93618263,0.40975579,2.99783933 > N#Cc1cncc(CS/C(N)=N/N)c1 > 3.72776e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399531/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.6233 > -14.892 > 1 > -1.80903 > 0 > 4 > -18.1413 > -1.06371 > 0.444326 > 0.286238 > 1.89782 > 0 > 0 > 0 > 0 > 0.301207 > -1.33034 > 0.0317376 > > 0 > -15.1756 > 0 > 1.67253 > -3.63382 > 0.454843 > -5.93114 > -1.08397 > 14 > -2.11595 > receptor > 0.994844 > 0.48403157621732495 > 0.41112475791069225 > 0.55693839452395766 > dataset_14281034.dat > 2 > 3.8246820623397744 > 1.8020976850711448 > 5.8472664396084042 $$$$ CC(CCCCN)CCCOCc1ccccc1__1fkxrrie5gohx OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 7.8362 0.6332 20.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3421 1.6697 21.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8619 1.8415 21.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5489 2.7823 22.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0275 3.0182 22.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6444 4.1208 23.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0934 4.2122 22.8324 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6030 3.0134 21.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8121 3.9878 22.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2174 5.3599 22.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6931 6.2783 23.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2213 7.6033 23.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8562 8.5002 24.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0445 8.1106 24.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6475 8.9398 25.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0706 10.1666 26.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 10.5625 25.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2832 9.7342 24.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 7 1 M END > 68.29623340,-71.57566522,-59.63149646 > -176.27636330,166.59225537,-174.83465156,170.75244574,175.15804344,177.90952432 171.90237342,-167.60375058,178.43495766,-176.22520691,21.80417888,9.16549682 5.46803074,23.29381977,1.34997276,0.12846566,-2.67951515 > CC(CCCCN)CCCOCc1ccccc1 > 2.60504e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400085/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -13.8387 > -8.85129 > 1 > -2.07625 > 0 > 10 > -17.192 > -0.491739 > 0.953276 > 2.22578 > 0.814567 > 0 > 0 > 0 > 0 > -0.159614 > 0.507531 > 0.0529598 > > 0 > -5.94071 > 0 > 1.02506 > -2.586 > 1.38642 > -4.59297 > -0.33004 > 18 > -0.768818 > receptor > 0.993848 > 0.17644513530313591 > 0.023405845257184883 > 0.32948442534908695 > dataset_14281034.dat > 13 > 1.2911388845763541 > 0.11270077803774387 > 2.4695769911149643 $$$$ NC(=NCc1cccnc1)NCc1ccccc1__r6x5kc1jjguis OpenBabel03232010353D 18 19 0 0 0 0 0 0 0 0999 V2000 14.0637 4.6313 22.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8188 4.8511 23.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9143 3.8603 23.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2313 2.4378 23.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0903 1.6386 22.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8110 0.3684 23.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7485 -0.3808 22.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 0.1324 21.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 1.4012 21.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 2.1541 21.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5131 6.0916 23.6043 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2339 6.4665 24.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5312 7.2651 25.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6136 6.9503 26.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8849 7.7497 27.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0656 8.8373 27.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0087 9.1671 26.8288 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7577 8.3655 25.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -76.53021804,168.80368686,-59.66168874 > -156.26853888,-148.80505956,133.14210555,-37.81096747,11.47307564,4.58381361 24.04681024,-1.78352462,0.30621559,0.58637688 > NC(=NCc1cccnc1)NCc1ccccc1 > 1.48233e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399324/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.0852 > -12.2937 > 1 > -0.715687 > 0 > 4 > -19.2604 > -0.682985 > 1.43852 > -0.12353 > 5.83126 > 0 > 0 > 0 > 0 > 1.50029 > -1.954 > 0.079918 > > 0 > -17.23 > 0 > 1.91745 > -4.31133 > 0.456216 > -5.81131 > -0.957224 > 18 > -1.56029 > receptor > 0.992164 > 0.27467119252278188 > 0.084053128847216635 > 0.46528925619834716 > dataset_14281034.dat > 2 > 2.2536370316045669 > 0.18066486395895626 > 4.3266091992501785 $$$$ CCOC(=O)C(C)(N)Cc1ccc(S(N)(=O)=O)cc1__ksfhyp796gmpa OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 4.6082 3.4712 22.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 3.4412 23.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0595 2.1568 23.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 1.9874 24.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 2.8771 24.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 0.5727 25.3536 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8401 0.6580 26.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 0.1178 25.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9680 -0.4353 24.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 -0.2440 22.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6750 -1.0082 22.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -0.9848 20.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3674 -0.1699 20.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2815 -0.2536 18.4284 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -1.5063 18.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 0.9342 17.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -0.7241 17.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3235 0.6438 20.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4658 0.6136 22.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > -156.37452412,168.92234866,-59.68609925 > -178.59953233,6.38311709,-143.18521503,70.78233091,-39.51235887,-95.43306545 -4.79342098,53.44681209,7.04717135,0.60971296,22.01046229,1.65766876,-1.07418061 1.36719651 > CCOC(=O)C(C)(N)Cc1ccc(S(N)(=O)=O)cc1 > 3.72202e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399622/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1814 > -8.02658 > 1 > -2.10628 > 0.0253418 > 8 > -14.3919 > -0.422452 > -4.21558 > -4.9193 > 10.1175 > 0 > 0 > 0 > 0 > -1.75593 > 0.210437 > -0.221873 > > 0 > -11.9393 > 0 > 3.05955 > -3.25876 > 0.455054 > -4.66453 > -0.628382 > 19 > -1.27271 > receptor > 0.991256 > 0.3565209720294451 > 0.14440323067577701 > 0.56863871338311323 > dataset_14281034.dat > 3 > 2.2334550137666653 > 0.71029444422218069 > 3.7566155833111492 $$$$ COC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O__pyzo64kd5dq0y OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 7.1918 2.9516 25.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 2.3059 24.8752 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0801 0.8588 24.8955 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8646 0.2786 24.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6882 0.4960 22.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6385 1.2337 22.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 1.3728 20.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4607 0.7687 19.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 0.8693 18.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 -0.4914 17.5863 N 0 5 0 0 0 0 0 0 0 0 0 0 5.4541 2.0396 17.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6866 1.0448 17.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 0.0442 20.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -0.0804 21.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4175 0.1680 24.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5838 -1.0405 24.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1734 0.8855 23.7513 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 M CHG 2 10 -1 17 -1 M END > -77.18355529,168.56896705,-59.65892719 > 71.48980178,62.27470708,160.41724467,-115.01387748,-98.27914037,-46.54747941 7.26002596,0.83043512,21.56092517,1.15083867,-0.64588114,1.29168382 > COC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O > 3.51476e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399712/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.9173 > -5.07634 > 1 > -0.974378 > 0 > 6 > -13.1635 > -0.298608 > -0.611099 > 0.516859 > 3.722 > 0 > 0 > 0 > 0 > -0.869528 > -0.660753 > -0.035947 > > 0 > -17.2298 > 0 > 2.03687 > -4.32524 > 0.456348 > -5.82421 > -1.01352 > 17 > -1.34808 > receptor > 0.990977 > 0.40264022386636755 > 0.14936033361005324 > 0.65592011412268181 > dataset_14281034.dat > 3 > 2.7330960215643363 > 0.4766136402551715 > 4.9895784028735024 $$$$ Cc1ccnc(CN=C(N)NN)c1__61m563echs3q7 OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 14.0004 -1.8795 25.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6820 -1.1248 24.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 -1.5827 23.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8199 -0.8358 22.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1286 0.3320 22.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6569 0.7322 23.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8611 2.0121 23.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3505 2.9524 22.4019 N 0 3 0 0 0 0 0 0 0 0 0 0 13.2158 3.9632 22.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6948 4.2269 23.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6158 4.7378 21.5601 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4777 5.8232 21.7413 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9350 0.0533 24.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 8 1 M END > -75.66487156,168.64539936,-59.62063166 > -32.75766897,-96.86685429,-23.10134907,13.36472921,1.63212497,23.17691892 -1.48077246,-1.55724311,-0.23299743 > Cc1ccnc(CN=C(N)NN)c1 > 2.18971e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399804/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.6861 > -20.2932 > 1 > -2.25524 > 0 > 3 > -21.0254 > -1.56101 > 4.83167 > 0.156041 > 3.87691 > 1.12681 > -1.12681 > 0 > 0 > 0.922485 > -1.07435 > 0.371667 > > 0 > -17.2246 > 0 > 1.81217 > -4.29057 > 0.458157 > -5.83348 > -1.32497 > 13 > -2.51431 > receptor > 0.990493 > 0.25668303327877795 > 0 > 0.5133660665575559 > dataset_14281034.dat > 13 > 2.1295734752296576 > 0.14578171487463851 > 4.113365235584677 $$$$ CC(=O)N(CC/C(N)=N/O)c1ccccc1__x37mug4mz9i90 OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 9.2807 1.8400 21.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1171 0.7586 22.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5996 -0.3575 22.2601 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4272 1.0288 22.6071 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2170 2.2956 22.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0213 3.3376 23.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8678 4.5555 23.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1677 4.3656 23.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2377 5.7226 23.5579 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9035 6.9414 23.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1375 -0.0843 23.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5549 -0.8524 24.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2756 -1.8839 24.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5720 -2.1793 24.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1540 -1.4370 23.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4451 -0.3909 22.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 9 1 M END > -74.61807563,69.85588763,-59.71199932 > 81.26696498,-50.15786956,-178.64522600,-53.24693630,-92.92547024,12.11040759 1.63988127,23.20825648,1.66536871,0.40773591,3.08176508 > CC(=O)N(CC/C(N)=N/O)c1ccccc1 > 4.36755e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399987/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.4706 > -14.7059 > 1 > -1.59922 > 0 > 4 > -18.6686 > -0.919122 > -4.6171 > -4.70775 > 14.512 > 0 > 0 > 0 > 0 > -2.26323 > 1.68258 > -0.288569 > > 0 > -15.1475 > 0 > 1.52489 > -3.60295 > 0.453813 > -5.92902 > -0.946721 > 16 > -2.15441 > receptor > 0.999969 > 0.39005878639592806 > 0.20215943524379978 > 0.57795813754805636 > dataset_14281034.dat > 5 > 3.5509855693705124 > 1.0507552920172192 > 6.0512158467238066 $$$$ CC(NCC/C(N)=N/O)c1cccc(Br)c1__xicg4kctz8nni OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 9.1466 0.8380 23.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6074 0.7003 23.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4128 1.9315 23.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0488 3.0509 22.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2977 3.7327 21.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9369 4.7080 22.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1173 4.3855 23.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2594 5.8320 23.0053 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7306 6.8481 23.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2934 -0.5719 23.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7261 -1.8232 23.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3013 -3.0045 23.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4589 -2.9571 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0438 -1.7276 24.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6152 -1.6485 25.8189 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.4738 -0.5449 24.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 8 1 M END > -75.72813362,68.92628235,-59.72013715 > -71.41276338,55.94943520,-134.43061959,-80.81668018,111.09590582,62.80151442 12.64001712,0.72712657,24.06737690,1.74864141,-0.48198180,-0.21829793 > CC(NCC/C(N)=N/O)c1cccc(Br)c1 > 4.02185e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399149/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.1622 > -15.9828 > 1 > -1.68443 > 0 > 5 > -20.6558 > -0.998927 > 1.00443 > 0.333328 > 6.15964 > 0.69985 > -0.887398 > 0 > 0 > -1.54172 > 2.0703 > 0.0627772 > > 0 > -15.1838 > 0 > 1.59278 > -3.62222 > 0.453422 > -5.93173 > -0.948987 > 16 > -1.88514 > receptor > 0.999900 > 0.31536789027052425 > 0.099181880272064468 > 0.53155390026898408 > dataset_14281034.dat > 2 > 3.3080050538575536 > 1.049899932130707 > 5.5661101755844005 $$$$ Cc1ccnc(CNCC(N)=NO)c1__cz815omf8kv3f OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 14.1146 -2.6764 25.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7271 -1.8850 24.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2313 -2.2048 23.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8397 -1.4348 22.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9950 -0.3841 22.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5294 -0.0631 23.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5900 1.1219 23.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0035 2.2214 22.5527 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7461 3.5288 23.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8314 4.5475 22.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9434 4.3858 23.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5735 5.4627 21.9543 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5081 6.4194 21.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8598 -0.7969 24.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -74.76035314,169.37371146,-59.70326156 > -39.30687688,-143.50154590,142.24195641,-76.92168646,66.25345137,13.04115312 1.47080700,23.12752577,-1.14150018,-1.34233356,0.19139368 > Cc1ccnc(CNCC(N)=NO)c1 > 2.7996e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399822/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -38.2715 > -20.8026 > 1 > -2.47866 > 0.135702 > 4 > -22.4537 > -1.4859 > -0.257847 > -0.16512 > 6.04388 > 0.1212 > -0.15145 > 0 > 0 > -0.587366 > -0.720132 > -0.0184176 > > 0 > -17.2111 > 0 > 1.61653 > -4.26963 > 0.454233 > -5.77374 > -1.22936 > 14 > -2.73368 > receptor > 0.999851 > 0.28642607056288716 > 0 > 0.57285214112577432 > dataset_14281034.dat > 13 > 2.4429233543763424 > 0.14153222209708255 > 4.7443144866556022 $$$$ CCC(Nc1ccc(Br)cc1)/C(N)=N/O__ll4y0gmn6zwah OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 10.4628 5.9084 23.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1304 4.5833 23.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3326 3.6322 23.0307 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9118 2.4739 22.1290 N 0 3 0 0 0 0 0 0 0 0 0 0 10.0858 1.4238 22.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 1.2061 22.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 0.1549 22.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6628 -0.7026 23.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6941 -2.1393 24.6075 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.0091 -0.5289 24.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7213 0.5380 23.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5635 4.4030 22.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4110 5.3398 21.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7554 4.0742 23.0072 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8796 4.7123 22.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 4 1 14 1 M END > -75.26214306,170.58531433,-59.65311177 > -170.21354268,-77.22205366,-40.69253291,112.91269841,83.46462500,10.06759813 1.37197552,23.42124724,0.95849773,0.08515440,-0.20509619 > CCC(Nc1ccc(Br)cc1)/C(N)=N/O > 1.7457e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399151/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.5421 > -17.9995 > 1 > -3.37742 > 0 > 4 > -15.9162 > -1.19996 > 0.660549 > -0.668257 > 3.74977 > 0 > 0 > 0 > 0 > 0.994678 > -1.35697 > 0.0440366 > > 0 > -17.2031 > 0 > 1.57111 > -4.2649 > 0.456623 > -5.77116 > -1.14688 > 15 > -2.3028 > receptor > 0.999591 > 0.33711466607603108 > 0.16197034619633732 > 0.51225898595572483 > dataset_14281034.dat > 12 > 2.4924024851758331 > 0.23491527323969724 > 4.7498896971119677 $$$$ ONCc1cc2[nH]ccc2cc1F__h3u568zl3s30k OpenBabel03232010353D 13 14 0 0 0 0 0 0 0 0999 V2000 11.5808 3.9978 22.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2346 2.7200 22.8671 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2545 1.6086 23.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9385 0.3408 23.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7371 0.2886 24.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3160 -0.9449 24.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1267 -1.2910 26.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4477 -2.6199 25.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8543 -3.1455 24.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1388 -2.0985 24.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3527 -2.0291 23.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7702 -0.8090 22.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9715 -0.7390 21.6454 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M END > -75.77117317,69.42303851,-59.62976736 > -69.79461506,-160.31899655,58.04131010,12.52839126,-0.21350664,23.79215993 -2.27010163,0.93710129,-3.01928443 > ONCc1cc2[nH]ccc2cc1F > 2.22944e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399933/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -37.0898 > -22.191 > 1 > -3.19956 > 0 > 2 > -18.7125 > -1.707 > 0.264961 > 0.905835 > 0.754271 > 0 > 0 > 0 > 0 > -0.187957 > -0.252976 > 0.0203816 > > 0 > -15.1638 > 0 > 1.64158 > -3.62178 > 0.457727 > -5.95912 > -1.16644 > 13 > -2.85306 > receptor > 0.998643 > 0.28469359902199098 > 0.070316134411840855 > 0.49907106363214115 > dataset_14281034.dat > 4 > 3.0148336725031579 > 1.1912491114596846 > 4.8384182335466317 $$$$ CNC(=N)Nc1ccc(S(N)(=O)=O)cc1__xrijv0pizw1rg OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 12.2844 6.9316 24.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 5.9113 23.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 4.7125 23.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3771 4.4029 23.9643 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3662 3.8525 22.8949 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5014 2.4392 22.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3271 1.8435 23.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3989 0.4604 24.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6366 -0.3201 23.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7575 -2.1141 23.3206 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0040 -2.5232 22.4302 N 0 5 0 0 0 0 0 0 0 0 0 0 11.9574 -2.2959 24.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4588 -2.5329 22.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8077 0.2602 22.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 1.6505 22.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 4 1 11 -1 M END > -75.93757912,168.48945986,-59.70930654 > 7.53044324,-86.23542802,-53.89456893,11.82562112,1.20928068,23.40287270,-1.49688937 0.74860510,-3.10034958 > CNC(=N)Nc1ccc(S(N)(=O)=O)cc1 > 2.56163e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399699/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.8257 > -15.9343 > 1 > -2.39957 > 0 > 3 > -16.1758 > -1.06229 > 0.354444 > -2.71748 > 4.08842 > 0 > 0 > 0 > 0 > 1.71318 > -0.808867 > 0.0236296 > > 0 > -17.2458 > 0 > 1.866 > -4.30158 > 0.453943 > -5.82312 > -1.14972 > 15 > -2.18838 > receptor > 0.996707 > 0.38603331767048343 > 0.19034506254606787 > 0.581721572794899 > dataset_14281034.dat > 5 > 3.5367537599503476 > 1.1368309315219691 > 5.9366765883787265 $$$$ CC(C)(CCN)c1ccc(S(N)(=O)=O)cc1__lb24rj845geey OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 7.7104 -5.4278 22.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 -4.2183 22.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -4.7379 23.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5957 -3.7701 24.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 -2.5260 24.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 -2.8520 25.2545 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 -3.0491 21.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -3.0062 20.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 -1.9779 19.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7147 -0.9624 19.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 0.3062 18.5335 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -0.2994 17.3656 N 0 5 0 0 0 0 0 0 0 0 0 0 6.0300 1.4395 19.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 0.4764 18.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7032 -0.9517 20.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7501 -1.9872 21.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 12 -1 M END > -79.40721014,168.94556214,-59.71598155 > 176.66676810,84.06301466,71.52154005,-164.10255577,-17.48201345,-97.94401754 6.70056297,-1.87629100,21.02999611,-1.45870742,1.54622002,-1.01439437 > CC(C)(CCN)c1ccc(S(N)(=O)=O)cc1 > 1.95992e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399667/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.6985 > -10.1555 > 1 > -1.42656 > 0 > 6 > -16.7052 > -0.634722 > 1.62922 > 1.9274 > 2.1531 > 0 > 0 > 0 > 0 > 0.665517 > 1.33616 > 0.101826 > > 0 > -17.1722 > 0 > 2.3406 > -4.34906 > 0.453622 > -5.82379 > -1.07326 > 16 > -1.60616 > receptor > 0.994076 > 0.28599244519592543 > 0.011768381596181036 > 0.56021650879566987 > dataset_14281034.dat > 14 > 1.5034653140932268 > 0.20640238735770641 > 2.8005282408287471 $$$$ CC(C)(O)CNC(=O)c1ccc(S(N)(=O)=O)cc1__j9rzeie6ouxzt OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 12.8086 5.3198 21.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8726 5.1508 22.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4710 5.8505 24.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6210 5.7882 22.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5901 3.6680 23.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4704 3.1061 22.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9673 1.8585 22.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7794 1.5657 22.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9392 0.8468 23.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2427 0.8746 22.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 -0.0198 23.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8644 -0.9292 24.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0883 -2.0526 24.8382 S 0 0 0 0 0 0 0 0 0 0 0 0 13.1488 -3.3708 25.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9065 -2.5035 23.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6505 -1.5280 26.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5630 -0.9761 24.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5997 -0.0822 24.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > -74.40941669,-72.63262738,-59.65745282 > 179.65202427,-87.25675181,-171.59504992,145.75083207,-34.51792171,-150.12067592 56.02236338,12.20453225,1.04652316,23.69566590,-1.92464396,0.23243475,2.93187983 > CC(C)(O)CNC(=O)c1ccc(S(N)(=O)=O)cc1 > 2.55302e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399585/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.2718 > -15.2145 > 1 > -1.15576 > 0.178595 > 6 > -23.5779 > -0.845249 > 0.985435 > 0.6844 > 8.30689 > 0 > 0 > 0 > 0 > 0.643235 > -0.346053 > 0.0547464 > > 0 > -11.0427 > 0 > 1.78358 > -3.60329 > 1.11609 > -5.26375 > -0.613484 > 18 > -1.40399 > receptor > 0.992155 > 0.35808431796648765 > 0.12849287083785541 > 0.58767576509511987 > dataset_14281034.dat > 2 > 3.6329751124031553 > 1.5337028554383572 > 5.7322473693679541 $$$$ CCCCN(CCO)c1ccc(S(N)(=O)=O)cc1__8uo86rs7yywm7 OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 5.7401 5.1585 24.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1676 4.8438 24.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 3.5593 24.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 2.2817 24.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4996 1.0491 24.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6272 0.4250 24.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6751 -1.1090 24.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 -1.7148 25.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4025 0.7822 22.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -0.1716 22.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -0.4645 20.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 0.2119 20.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2338 -0.2085 18.2448 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -1.3022 18.1134 N 0 5 0 0 0 0 0 0 0 0 0 0 6.9018 1.0681 17.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5837 -0.6929 17.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 1.1721 20.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2361 1.4531 21.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 14 -1 M END > -68.65628785,71.97227129,-59.65676137 > -66.69101600,-174.78164167,86.21751467,147.92440116,-105.27322442,-59.37718637 63.22658240,2.08625804,72.88250520,7.35440355,0.81739842,21.81119937,1.51192490 -1.35505383,1.12242345 > CCCCN(CCO)c1ccc(S(N)(=O)=O)cc1 > 1.95992e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399667/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.8148 > -3.16836 > 1 > -1.26499 > 0.139817 > 8 > -12.9665 > -0.17602 > -0.700314 > -1.65045 > 5.03138 > 0 > 0 > 0 > 0 > 0.124909 > -1.27985 > -0.0389063 > > 0 > -14.9461 > 0 > 1.09662 > -3.48565 > 0.45645 > -5.92546 > -0.830339 > 18 > -1.04527 > receptor > 0.990748 > 0.34513381908013618 > 0.12769588155866513 > 0.5625717566016073 > dataset_14281034.dat > 3 > 2.3147384320311106 > 0.62066308701609829 > 4.0088137770461234 $$$$ CN(CC/C(N)=N/O)C(=O)c1ccccc1__3vtrjhcfow6qt OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 10.2813 -0.0059 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4451 0.2272 22.9124 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7074 1.6615 23.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0147 2.6811 22.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3634 4.0346 22.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5253 4.1568 23.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4508 4.9874 22.6813 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6136 6.2817 23.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2871 -0.6163 24.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2009 -0.4981 24.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3980 -1.4153 24.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5004 -0.7136 25.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5811 -1.4042 25.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5641 -2.7953 25.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4708 -3.4993 25.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 -2.8156 24.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 2 1 7 1 M END > -75.82671905,168.30788035,-59.64989552 > -60.55914671,-52.42019411,-175.55678904,70.17686169,-93.53677374,63.39822772 12.24411680,0.81560604,23.87107418,1.76110724,-0.50489290,-0.21381288 > CN(CC/C(N)=N/O)C(=O)c1ccccc1 > 3.14162e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400010/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -36.5945 > -17.5742 > 1 > -2.21375 > 0 > 5 > -20.4475 > -1.09839 > -1.79793 > 2.18773 > 11.038 > 0 > 0 > 0 > 0 > -2.8918 > 3.11461 > -0.112371 > > 0 > -17.2224 > 0 > 1.86996 > -4.30482 > 0.456776 > -5.80487 > -1.0764 > 16 > -2.28716 > receptor > 0.999986 > 0.35211983297148775 > 0.15605072292242905 > 0.54818894302054644 > dataset_14281034.dat > 5 > 2.9176945561881578 > 0.5581385584391908 > 5.2772505539371251 $$$$ C[C@H](CCN)c1ccc(S(N)(=O)=O)cc1__jw04if6eghnea OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 9.3802 1.1268 21.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3295 1.6544 22.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2471 2.7834 21.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 3.7816 23.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2649 4.9869 22.4029 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2012 0.5656 23.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0115 0.8789 24.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9329 -0.0451 24.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0326 -1.3046 24.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3157 -2.4178 24.6976 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4443 -3.7094 25.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9962 -2.9026 23.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0211 -1.8321 25.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1921 -1.6639 23.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2734 -0.7376 22.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 5 1 M END > -75.86502336,168.27360536,-59.64371497 > -173.14629467,151.96732173,-165.75592833,-71.99638490,118.28180694,168.43793363 12.57085309,-0.11369173,23.63956096,2.12324696,-0.54879937,-0.08930682 > C[C@H](CCN)c1ccc(S(N)(=O)=O)cc1 > 1.41352e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.8711 > -13.9078 > 1 > -0.917243 > 0 > 5 > -21.1892 > -0.92719 > -0.742846 > 1.15065 > 4.7404 > 0 > 0 > 0 > 0 > -1.31817 > 1.7401 > -0.0495231 > > 0 > -17.2204 > 0 > 1.87897 > -4.3044 > 0.457068 > -5.8103 > -1.14803 > 15 > -2.12474 > receptor > 0.996664 > 0.32936463439502139 > 0.17960566399467282 > 0.47912360479536997 > dataset_14281034.dat > 2 > 3.5989438177679007 > 1.6307434634182187 > 5.5671441721175832 $$$$ COC(=O)c1cccc(CC(N)C(C)O)c1__yyhrmc3bu2n94 OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 13.8795 -1.4922 25.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0892 -0.5505 24.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9807 -1.0729 24.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5687 -2.2197 24.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2851 -0.0578 23.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -0.3436 22.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5260 0.6343 21.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1147 1.9004 21.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2989 2.1993 22.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9413 3.5648 22.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8580 4.4139 23.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2146 4.5299 24.2314 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3700 5.8612 23.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8988 5.9833 23.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6646 6.5452 24.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8662 1.2204 23.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 11 10 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 M CHG 1 12 1 M END > -74.60859143,168.99740624,-59.60589113 > 4.19851062,179.66173763,110.95990756,108.12211683,-167.63992604,70.56166613 -58.17249567,11.60561400,2.01628593,23.54558356,-1.44559983,-0.70721304,-0.00849760 > COC(=O)c1cccc(CC(N)C(C)O)c1 > 2.65706e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399541/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -37.2592 > -18.1375 > 1 > -2.10552 > 0 > 5 > -21.3788 > -1.1336 > -1.91364 > -3.21974 > 9.6379 > 0.190023 > -0.190023 > 0 > 0 > -0.949848 > 2.56358 > -0.119602 > > 0 > -17.208 > 0 > 1.6344 > -4.26337 > 0.458849 > -5.82397 > -1.0755 > 16 > -2.3287 > receptor > 0.995537 > 0.34826797266440634 > 0.10461884688321681 > 0.59191709844559592 > dataset_14281034.dat > 2 > 3.2302581722070287 > 0.74428530655822001 > 5.7162310378558381 $$$$ C[C@@H](NC(N)=NCc1ccccc1)c1ccncc1__y2cb57xbhx9lk OpenBabel03232010353D 19 20 0 0 0 0 0 0 0 0999 V2000 13.3981 5.6408 22.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0679 5.1195 22.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2531 3.8449 23.4031 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8786 2.6418 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9513 2.5713 21.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4504 1.5257 23.3960 N 0 3 0 0 0 0 0 0 0 0 0 0 12.2311 0.1620 22.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9153 -0.8200 23.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6594 -1.8824 23.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3195 -2.7874 24.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2512 -2.6436 25.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5244 -1.5913 26.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8630 -0.6832 25.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4250 6.1330 23.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1531 6.6614 24.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5136 7.5063 25.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 7.8639 25.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5295 7.3589 24.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0820 6.5111 23.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 6 1 M END > -75.33272683,168.78331263,-59.54552573 > -105.90801591,-53.06574888,-173.43804407,-136.03383747,12.18671050,2.82570497 23.88272214,2.97860889,-1.27981320,1.37543221 > C[C@@H](NC(N)=NCc1ccccc1)c1ccncc1 > 1.5708e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399287/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -39.1469 > -22.6091 > 1 > -1.16668 > 0 > 4 > -28.0424 > -1.18995 > 0.65913 > -0.0023394 > 6.41584 > 0 > 0 > 0 > 0 > 0.6603 > -1.27921 > 0.0346911 > > 0 > -17.1969 > 0 > 1.75282 > -4.26366 > 0.461657 > -5.88516 > -0.9051 > 19 > -2.06036 > receptor > 0.993842 > 0.32252966960319779 > 0.0031674473145037051 > 0.64189189189189189 > dataset_14281034.dat > 13 > 2.4874068014502897 > 0.22679620302768988 > 4.7480173998728903 $$$$ COC(C)CN(C)C(=O)c1ccc(S(N)(=O)=O)cc1__73mxhg52jzxnb OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 7.7015 3.7101 27.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9277 2.3387 28.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 1.4987 27.1197 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6094 0.1240 27.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 1.2962 26.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6993 0.8350 25.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 -0.5854 24.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 1.7672 24.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 2.9446 24.3066 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9839 1.3564 22.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9437 0.6216 22.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0179 0.2102 20.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1023 0.6029 19.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 0.0597 18.2446 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 -1.1296 18.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 1.1095 17.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4369 -0.6249 18.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 1.3926 20.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0588 1.7695 21.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > -72.42152172,169.04666832,-59.71883605 > 167.38772436,161.42665849,101.07703117,49.70551599,-12.83652648,-51.55148697 7.20952540,0.94587902,22.61637156,-1.33082443,-1.30215656,-1.53922374 > COC(C)CN(C)C(=O)c1ccc(S(N)(=O)=O)cc1 > 3.70728e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399630/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.7055 > -5.82676 > 1 > -0.73302 > 0 > 6 > -14.7345 > -0.306671 > -1.67747 > 1.0056 > 10.5393 > 0 > 0 > 0 > 0 > -2.18027 > 1.81312 > -0.0882881 > > 0 > -17.2013 > 0 > 1.36122 > -4.22791 > 0.453485 > -5.77442 > -0.905331 > 19 > -1.30029 > receptor > 0.992143 > 0.34671594218677732 > 0.12771431175347989 > 0.56571757262007472 > dataset_14281034.dat > 3 > 2.0459247129483202 > 0.63846540542062125 > 3.4533840204760189 $$$$ CCC(=N)NCc1ccc(S(N)(=O)=O)cc1__q89ypvxw1fehg OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 12.3089 6.4607 24.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0052 6.0507 23.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9592 4.9932 23.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8170 5.2498 23.8626 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2326 3.8670 22.6231 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3173 2.7238 22.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9869 1.4865 23.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2374 0.4739 23.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 -0.6996 24.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2324 -0.8558 23.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0094 -2.3945 24.4348 S 0 0 0 0 0 0 0 0 0 0 0 0 14.3404 -2.5226 23.5805 N 0 5 0 0 0 0 0 0 0 0 0 0 13.2344 -2.1578 25.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 -3.3694 24.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9973 0.1482 23.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3740 1.3219 22.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 4 1 12 -1 M END > -72.86507203,169.49737232,-59.60705556 > 54.63825198,-124.67876107,148.56471042,157.38430650,-176.85305082,11.91711147 1.00406797,23.78709281,-1.80960800,0.35310146,3.11759633 > CCC(=N)NCc1ccc(S(N)(=O)=O)cc1 > 3.50289e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399652/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.3617 > -13.099 > 1 > -1.77637 > 0.0239609 > 5 > -17.5792 > -0.81869 > 0.894866 > -0.231465 > 5.78689 > 0 > 0 > 0 > 0 > 1.0106 > -1.4953 > 0.0559291 > > 0 > -17.1575 > 0 > 1.36848 > -4.22375 > 0.458794 > -5.77498 > -1.07234 > 16 > -1.8351 > receptor > 0.990432 > 0.37960020730440019 > 0.07791148961556997 > 0.68128892499323046 > dataset_14281034.dat > 13 > 3.5748343853854672 > 1.1969250225885486 > 5.9527437481823862 $$$$ C[C@@H](NCC/C(N)=N/O)c1cccc(Br)c1__duj5cuv1r4xcm OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 7.6707 3.2489 23.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7146 3.1207 22.8565 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0353 3.6968 23.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0514 5.1730 23.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4065 5.7106 23.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5708 5.1747 22.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4183 5.0993 21.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6291 4.7945 23.6376 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7725 4.2468 23.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8269 1.7272 22.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9915 0.9661 22.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1318 -0.3048 21.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1077 -0.8455 21.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9450 -0.1112 20.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.8379 19.8887 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 1.1619 21.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 8 1 M END > -75.78585757,168.51645693,-59.66902339 > -74.71367402,-111.48331177,176.89241132,54.93629824,42.24587952,-96.19821253 9.37795225,1.91411154,21.85024607,0.84387968,0.04431931,0.52665641 > C[C@@H](NCC/C(N)=N/O)c1cccc(Br)c1 > 4.02185e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399149/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.307 > -14.6412 > 1 > -2.17532 > 0 > 5 > -17.6452 > -0.915078 > -1.43741 > -3.66029 > 6.20099 > 0.63712 > -0.830517 > 0 > 0 > -1.77348 > 1.87406 > -0.0898382 > > 0 > -17.2284 > 0 > 1.84218 > -4.30172 > 0.455868 > -5.80295 > -1.07677 > 16 > -2.08169 > receptor > 0.999896 > 0.24196212923073274 > 0.0023150630591666091 > 0.48160919540229885 > dataset_14281034.dat > 3 > 2.3141933295717294 > 0.13219896891874514 > 4.4961876902247138 $$$$ CC(C)(C)C(=O)NC(C(N)=NO)c1ccccc1__x1wb2dkw66fvr OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 6.8678 2.2437 21.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 2.8694 22.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9852 4.3941 22.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 2.5411 24.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3772 2.3384 22.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4998 1.4581 21.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4932 2.9913 22.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8346 2.5709 22.0946 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7187 3.8284 22.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1955 4.9973 21.8042 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 3.6451 22.6088 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8802 4.6846 22.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3665 1.3910 22.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2532 1.4231 24.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7043 0.3572 25.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2769 -0.7562 24.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3936 -0.8083 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9369 0.2513 22.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -74.83339254,68.92237293,-59.71378582 > -6.01706273,152.00164387,-37.54000701,-47.45501972,83.32022454,11.23743315 2.34302469,22.75106084,2.90068057,-0.09904726,-0.31322357 > CC(C)(C)C(=O)NC(C(N)=NO)c1ccccc1 > 4.30898e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399989/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.6694 > -14.4239 > 1 > -2.46645 > 0.00406269 > 4 > -15.4582 > -0.801326 > -2.08625 > -4.87888 > 7.67808 > 0.17432 > -0.17432 > 0 > 0 > -0.239493 > -1.20978 > -0.115903 > > 0 > -15.1593 > 0 > 1.47148 > -3.60675 > 0.453727 > -5.90076 > -0.842185 > 18 > -1.75941 > receptor > 0.999864 > 0.39055198204590003 > 0.25727185595805574 > 0.52383210813374437 > dataset_14281034.dat > 12 > 3.3004478332812663 > 1.3062540994407961 > 5.2946415671217357 $$$$ CC(N)(C(=O)NO)c1ccccc1__vl6cmqokidq3y OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 12.7471 -0.0948 23.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7030 -1.5312 23.1631 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6871 -1.6381 22.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1696 -2.5099 24.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5130 -3.4722 24.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4000 -2.2205 24.8315 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8662 -3.0434 25.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2651 -1.8172 22.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8005 -1.3870 21.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4581 -1.5256 21.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 -2.0999 21.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9833 -2.5413 23.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3265 -2.3952 23.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > -75.33931002,168.90322963,-59.65051048 > -64.85584974,124.88219395,81.68942461,3.81554247,11.94318036,-2.04484340 23.34513293,-0.50480558,-0.25961669,-0.92428961 > CC(N)(C(=O)NO)c1ccccc1 > 3.01178e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400004/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.8356 > -9.51162 > 1 > 0 > 0 > 3 > -17.9116 > -0.731663 > -0.0904748 > -0.502778 > 1.92668 > 0 > 0 > 0 > 0 > 0.160914 > 0.711517 > -0.0069596 > > 0 > -17.2335 > 0 > 1.74104 > -4.28886 > 0.456747 > -5.80562 > -1.32565 > 13 > -2.06428 > receptor > 0.999579 > 0.26133684817746128 > 0.04226033418236786 > 0.4804133621725547 > dataset_14281034.dat > 8 > 2.6628815326779711 > 0.25796510649112753 > 5.067797958864813 $$$$ CN1CCCc2cc(CNO)ccc21__6zrtk8iuob2uz OpenBabel03232010353D 14 15 0 0 0 0 0 0 0 0999 V2000 9.9842 -1.9114 23.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5749 -0.7133 22.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1272 -0.4993 22.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 0.4987 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 1.8244 21.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9334 1.6436 22.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7791 2.7634 22.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1256 2.6840 22.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0140 3.8868 22.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5899 4.3384 23.7472 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5802 4.9167 24.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6129 1.4590 23.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7648 0.3465 23.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4086 0.4036 22.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 10 1 M END > -75.19597969,168.41928357,-59.64142428 > 119.13067842,-70.31550834,-175.35812046,10.81555267,1.60914783,22.85576640 -2.37097333,-0.39024828,-0.15135992 > CN1CCCc2cc(CNO)ccc21 > 1.32955e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399526/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.6487 > -14.5932 > 1 > -2.13767 > 0 > 2 > -14.7252 > -1.04237 > 0.178779 > 0.0496894 > 1.00838 > 0 > 0 > 0 > 0 > 0.153935 > -1.02332 > 0.0127699 > > 0 > -17.2343 > 0 > 1.77189 > -4.29024 > 0.457176 > -5.81927 > -1.23102 > 14 > -2.26062 > receptor > 0.999015 > 0.30476598855816189 > 0.0095794604971405784 > 0.59995251661918325 > dataset_14281034.dat > 12 > 2.9022414591743821 > 0.39268613231536759 > 5.4117967860333955 $$$$ N=C(NCCCS(N)(=O)=O)NCc1ccccc1__1wdtqwpy8fgj6 OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 14.0789 -2.5947 24.8463 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3539 -1.6763 23.6704 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2982 -0.6761 23.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8038 -2.6294 22.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9975 -0.8925 24.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4215 0.2817 23.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3310 1.5071 23.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6926 2.6665 23.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0993 3.9465 23.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3742 4.2519 23.4688 N 0 3 0 0 0 0 0 0 0 0 0 0 11.2340 4.9617 22.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7913 4.8422 23.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2450 6.1467 23.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 6.6918 23.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 7.9412 23.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2858 8.6312 24.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4158 8.0749 25.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8951 6.8400 24.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 10 1 M END > 66.76463120,170.99435030,-59.64554372 > 49.33879911,164.68840992,-71.59022016,-173.58900732,162.27911938,147.14333300 132.18133312,11.44746890,2.70562574,23.72462075,-1.11776461,0.01904646,0.02084067 > N=C(NCCCS(N)(=O)=O)NCc1ccccc1 > 1.5749e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400027/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.1383 > -17.3341 > 1 > -2.52844 > 0 > 7 > -21.1374 > -0.963007 > 5.32508 > 1.08665 > 5.16198 > 1.00369 > -1.00369 > 0 > 0 > 1.3692 > -2.61603 > 0.295838 > > 0 > -12.1292 > 0 > 0.669844 > -3.22977 > 0.688881 > -4.92733 > -0.673845 > 18 > -1.34101 > receptor > 0.998619 > 0.4217250364569885 > 0.15342687105782851 > 0.69002320185614852 > dataset_14281034.dat > 4 > 3.0196468327616683 > 0.56738129144342064 > 5.4719123740799152 $$$$ N[C@H](CO)Cc1ccc(S(N)(=O)=O)cc1__4123aefqkjuzt OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 13.3734 -0.1283 23.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0810 -1.0834 23.7880 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4515 -2.4546 23.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7057 -0.6154 25.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8371 -0.6087 22.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2224 -1.5880 21.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2845 -1.2140 20.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9302 0.1346 20.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9548 0.6007 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8949 -0.4222 19.1989 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3550 0.0367 17.8658 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6803 -0.4665 20.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 0.7961 20.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5605 1.1018 21.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5072 0.7336 22.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 6 0 0 0 10 9 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 1 M END > -73.55625930,69.81668221,-59.61436240 > 64.83966978,124.27761958,27.11738540,66.54311018,-66.50290819,-160.95167651 -178.03119147,9.57676540,-0.40454109,21.68479478,0.30770720,-0.58797625,0.77300293 > N[C@H](CO)Cc1ccc(S(N)(=O)=O)cc1 > 3.85678e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399606/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.8437 > -13.5565 > 1 > -1.23468 > 0 > 5 > -19.7585 > -0.903764 > -4.17349 > -8.8162 > 12.4525 > 0.15161 > -0.317009 > 0 > 0 > -0.280868 > -0.43254 > -0.278233 > > 0 > -15.1137 > 0 > 1.38705 > -3.57731 > 0.458451 > -5.93663 > -1.00758 > 15 > -2.18958 > receptor > 0.998345 > 0.41557673502123482 > 0.11984633291335975 > 0.71130713712910987 > dataset_14281034.dat > 11 > 3.9181073043545802 > 0.62964059117350446 > 7.2065740175356563 $$$$ CC(C)(CC(O)C(=O)O)c1ccc(S(N)(=O)=O)cc1__xz0js3z68dcc0 OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 7.8455 1.9620 21.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6212 2.1062 22.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0946 3.5811 22.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 1.8024 23.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 2.8092 24.2562 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5479 2.1912 25.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 4.0388 25.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 5.1787 24.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7387 3.7114 26.1148 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8365 1.1357 22.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6737 -0.2608 22.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7610 -1.1348 22.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0398 -0.6200 23.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4190 -1.7680 23.2810 S 0 0 0 0 0 0 0 0 0 0 0 0 12.8437 -2.9562 24.1584 N 0 5 0 0 0 0 0 0 0 0 0 0 13.7929 -2.1692 21.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3955 -0.9220 23.9587 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2465 0.7527 23.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1556 1.6182 22.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 2 0 0 0 0 18 19 2 0 0 0 0 M CHG 2 9 -1 15 -1 M END > -75.02005158,-73.34637757,-59.63572299 > -67.57685356,-61.11397694,159.32069985,-62.49401534,129.88543581,-38.01000813 -46.90831295,10.06580578,0.93436418,23.52525627,2.74140986,-0.58415288,1.15836434 > CC(C)(CC(O)C(=O)O)c1ccc(S(N)(=O)=O)cc1 > 1.39222e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399650/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.38 > -3.49788 > 1 > 0 > 0 > 6 > -14.8979 > -0.184099 > -2.81475 > -3.54585 > 8.42639 > 0 > 0 > 0 > 0 > -1.04182 > 3.3029 > -0.148145 > > 0 > -11.0674 > 0 > 1.94702 > -3.60992 > 1.1043 > -5.28864 > -0.582492 > 19 > -0.914736 > receptor > 0.997291 > 0.40979524166794823 > 0.14624615149521772 > 0.67334433184067877 > dataset_14281034.dat > 12 > 3.5945905619157528 > 1.0144668222682112 > 6.174714301563295 $$$$ NS(=O)(=O)c1ccc(CC(O)C(=O)O)cc1__xl3j971yfjors OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 14.3207 -2.3761 23.3849 N 0 5 0 0 0 0 0 0 0 0 0 0 13.6678 -1.4034 22.3102 S 0 0 0 0 0 0 0 0 0 0 0 0 13.9662 0.0114 22.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8350 -1.8595 20.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8775 -1.4826 22.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3473 -2.5833 23.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9629 -2.6927 23.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1069 -1.7051 22.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6016 -1.8516 23.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -1.5491 24.4058 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6662 -2.4186 25.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 -0.0817 24.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 0.8252 24.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 0.0072 25.2067 O 0 5 0 0 0 0 0 0 0 0 0 0 9.6648 -0.5815 22.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0477 -0.4680 22.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 1 -1 14 -1 M END > -75.17913769,69.59908567,-59.65877984 > -136.41760719,-20.61073482,76.88063979,-57.85948927,-178.86464611,94.98850367 10.52670622,-1.25935263,23.25708852,0.04656437,-0.35398129,3.00026323 > NS(=O)(=O)c1ccc(CC(O)C(=O)O)cc1 > 3.13097e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399602/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.5615 > -5.35293 > 1 > 0 > 0 > 5 > -15.7529 > -0.334558 > -3.04197 > -3.31743 > 7.53176 > 0 > 0 > 0 > 0 > -1.38326 > -0.510698 > -0.190123 > > 0 > -15.1666 > 0 > 1.57622 > -3.61724 > 0.456355 > -5.93787 > -0.947913 > 16 > -1.47259 > receptor > 0.996197 > 0.35148541231640745 > 0.15687153385267308 > 0.54609929078014185 > dataset_14281034.dat > 6 > 3.2586680587054748 > 0.71958723315621187 > 5.7977488842547382 $$$$ N=C(N)Cc1ccccc1S(N)(=O)=O__b9slqbnabrgbd OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 13.4301 -1.6648 23.9686 N 0 5 0 0 0 0 0 0 0 0 0 0 12.9036 -0.6633 22.8700 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6081 0.6112 22.8716 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 -1.2021 21.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1879 -0.2406 23.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4836 -1.2526 23.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1606 -1.0534 24.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5376 0.1568 24.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2283 1.1563 23.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5615 0.9717 22.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2318 2.0947 22.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5532 3.3619 22.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8093 4.4435 22.8749 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6272 3.3468 23.7439 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M CHG 2 1 -1 14 1 M END > -75.99319188,169.23802259,-59.66212530 > -54.34674249,-30.74384316,-109.68141886,-101.15439095,11.52410578,0.63585707 23.17760505,-1.26742822,0.24054851,-0.08564770 > N=C(N)Cc1ccccc1S(N)(=O)=O > 2.88644e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399686/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.0835 > -9.80911 > 1 > -1.62775 > 0.0156755 > 4 > -13.7531 > -0.70065 > -3.04851 > -0.00252872 > 3.18171 > -0.582993 > -0.406243 > 0 > 0 > -1.06507 > -0.714362 > -0.217751 > > 0 > -17.2259 > 0 > 1.79752 > -4.2965 > 0.456196 > -5.79752 > -1.23042 > 14 > -2.14882 > receptor > 0.995910 > 0.42086738154351538 > 0.17807680584237515 > 0.66365795724465559 > dataset_14281034.dat > 12 > 3.6516989519700491 > 0.69822020959977971 > 6.6051776943403189 $$$$ N=C(N)NCCc1ccccc1Br__8p1q2ogxlj4yp OpenBabel03232010353D 13 13 0 0 0 0 0 0 0 0999 V2000 11.6148 4.1092 22.3951 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0626 4.8317 23.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0464 4.3309 24.1778 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5198 6.0348 23.6781 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9492 6.9074 24.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7605 7.5085 25.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 8.3015 26.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1053 9.3768 26.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6014 10.1165 27.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2272 9.7934 28.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3522 8.7327 29.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8511 7.9903 28.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6709 6.5594 28.4731 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 3 1 M END > -75.14422565,69.06170520,-59.72430547 > -135.37422011,175.17449874,58.25746838,11.09588074,6.99301652,26.66139423 1.26094298,-0.85207667,-2.36328230 > N=C(N)NCCc1ccccc1Br > 3.55572e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399125/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.487 > -10.7087 > 1 > -2.24776 > 0 > 3 > -11.4663 > -0.823746 > 0.398011 > 0.0110433 > 3.16528 > 0 > 0 > 0 > 0 > 0.39249 > -0.661714 > 0.0306163 > > 0 > -15.1763 > 0 > 1.52458 > -3.61155 > 0.453221 > -5.92542 > -1.16741 > 13 > -1.96054 > receptor > 0.994455 > 0.18025689420094254 > 0.14075228925367386 > 0.21976149914821119 > dataset_14281034.dat > 5 > 0.63160381346591343 > 0.20968516666895498 > 1.0535224602628719 $$$$ COC(=O)c1ccc(S(=O)(=O)NN)cc1__94fnlq74mca2k OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 5.2497 5.7932 25.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 4.8952 24.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 4.1072 23.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 4.1359 24.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 3.1795 22.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 2.2841 22.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9336 1.3747 21.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2944 1.3631 20.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 0.1685 19.6773 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9859 0.7590 18.9292 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0403 -1.1001 20.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 0.0333 18.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 -0.8963 17.5333 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 2.2513 21.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6981 3.1587 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > -77.67468027,69.00705138,-59.72270168 > 1.44534421,179.26526759,146.57373918,179.10243220,53.24424859,5.94532885 1.91116586,21.34765704,-1.80291680,-0.06644919,-2.33198825 > COC(=O)c1ccc(S(=O)(=O)NN)cc1 > 2.45226e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399558/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.2024 > -5.97904 > 1 > -1.47503 > 0 > 5 > -11.3639 > -0.398603 > -0.0549038 > -0.0791872 > 1.30222 > 0 > 0 > 0 > 0 > -0.0153102 > 0.764587 > -0.00366025 > > 0 > -15.1685 > 0 > 1.88093 > -3.6542 > 0.453298 > -5.95114 > -1.01123 > 15 > -1.41349 > receptor > 0.992114 > 0.30984915652300554 > 0.050432258000139479 > 0.56926605504587158 > dataset_14281034.dat > 14 > 1.4212177798188166 > 0.21457931617445269 > 2.6278562434631807 $$$$ CC(CC(=N)N)N(C)OCc1ccccc1__tjnceqoue3hfj OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 9.7718 4.1999 23.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 3.1136 22.4533 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9985 2.9439 22.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7756 4.2159 22.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3532 5.1579 21.9702 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8824 4.3534 23.4862 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7525 1.7859 22.5130 N 0 3 1 0 0 0 0 0 0 0 0 0 8.8639 1.4847 21.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6897 0.6488 22.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6167 -0.0184 23.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8883 -0.7810 24.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4441 -1.5895 23.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6483 -2.2601 23.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3056 -2.1331 24.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7537 -1.3525 25.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5516 -0.6764 25.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 7 1 M END > -75.34003605,68.56445112,-59.53507843 > -57.62197246,95.92802724,-21.00102700,112.11013817,-158.66713698,-46.47305517 11.80868828,1.31863326,23.28327569,1.90012965,-0.36830913,-0.19989263 > CC(CC(=N)N)N(C)OCc1ccccc1 > 2.60504e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400085/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.8384 > -20.5439 > 1 > -2.64517 > 0 > 6 > -22.9503 > -1.28399 > 3.82182 > 5.06799 > 2.3853 > 0 > 0 > 0 > 0 > 1.28782 > 1.57238 > 0.238864 > > 0 > -15.1164 > 0 > 1.51065 > -3.58986 > 0.4654 > -5.99316 > -0.944773 > 16 > -1.9899 > receptor > 0.991665 > 0.3271103677742182 > 0.083770434656135123 > 0.57045030089230131 > dataset_14281034.dat > 2 > 3.1748928415435689 > 0.52864802150455048 > 5.8211376615825872 $$$$ CC(C)(CN)Cc1ccc(S(N)(=O)=O)cc1__c8v50z3ehdmck OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 6.4694 0.2897 21.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5627 -0.2919 22.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 0.5496 24.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1953 -1.7563 23.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 -2.6897 22.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9326 -0.1633 22.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1555 -0.6814 22.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9734 0.2072 23.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1248 -0.2439 24.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4497 -1.5996 24.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9273 -2.1517 24.9501 S 0 0 0 0 0 0 0 0 0 0 0 0 13.4305 -3.6224 25.5916 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9223 -2.4679 23.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2106 -1.3006 26.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6372 -2.5074 23.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4895 -2.0463 22.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > -76.80792781,169.21252935,-59.66783687 > 65.89167536,-179.73831267,59.20580439,-97.30112097,141.95778360,-91.42637385 10.85662967,-1.38389904,23.75103892,-2.98097509,0.37834584,-2.96801556 > CC(C)(CN)Cc1ccc(S(N)(=O)=O)cc1 > 2.47069e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399624/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.6592 > -6.99843 > 1 > -0.255386 > 0.00149268 > 6 > -17.5376 > -0.437402 > -0.442399 > -1.24499 > 4.32732 > 0 > 0 > 0 > 0 > 0.180097 > -1.6983 > -0.0276499 > > 0 > -17.2184 > 0 > 1.91628 > -4.31012 > 0.455924 > -5.8017 > -1.07615 > 16 > -1.5412 > receptor > 0.990927 > 0.36948889222225356 > 0.24509368578800023 > 0.49388409865650695 > dataset_14281034.dat > 11 > 3.4400430086352718 > 1.3196098803118383 > 5.5604761369587052 $$$$ COC(=O)c1ccc(C[C@@H](N)CO)cc1__c13z8gn25r00t OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 3.8090 2.8004 22.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 3.5234 22.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 2.8956 21.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0973 1.8990 21.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3626 3.6106 22.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3488 5.0094 22.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5065 5.7315 22.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6927 5.0656 22.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9547 5.8452 23.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2218 4.9959 22.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2557 5.6851 22.1278 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8902 4.6836 24.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2138 4.2331 24.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7000 3.6643 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 2.9439 22.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 1 M END > -71.48758090,171.04785435,-59.71162899 > 10.39246388,-40.52951769,-160.28049701,130.45932620,-33.63282902,-164.04616164 79.22728718,9.13200720,4.16939377,22.56733369,-2.89159038,-0.18920005,-0.01259313 > COC(=O)c1ccc(C[C@@H](N)CO)cc1 > 4.03373e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399578/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.0356 > -8.59374 > 1 > -1.72486 > 0.0658555 > 5 > -13.4585 > -0.572916 > 5.67318 > 7.80037 > 7.62941 > 0.0978507 > -0.0978507 > 0 > 0 > 1.4403 > 0.868276 > 0.378212 > > 0 > -17.115 > 0 > 1.07349 > -4.18131 > 0.453831 > -5.70443 > -1.141 > 15 > -1.3357 > receptor > 0.990426 > 0.18768016207345847 > 0.00032654949141845934 > 0.37503377465549848 > dataset_14281034.dat > 13 > 1.0556087304460067 > 0.0039507461557277109 > 2.1072667147362862 $$$$ CN1CCCc2cc(CC(N)=NO)ccc21__c098fhqec51nd OpenBabel03232010353D 16 17 0 0 0 0 0 0 0 0999 V2000 5.8087 0.5724 19.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8327 0.2197 20.9462 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -1.1669 20.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0321 -1.5158 22.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2370 -0.6016 22.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8723 0.8507 22.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7404 1.8444 22.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4197 3.2025 22.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 4.2653 23.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7992 4.1157 22.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4130 3.0737 23.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3782 5.0806 22.2761 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7442 5.1198 22.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2269 3.5533 21.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3866 2.5670 21.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6889 1.1985 21.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 12 1 M END > -73.87121633,168.65212714,-59.65556332 > 42.12783377,-63.00336978,-89.08602199,9.41920583,2.06365404,22.02262639,2.47805567 0.38700042,3.00518936 > CN1CCCc2cc(CC(N)=NO)ccc21 > 2.21674e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399529/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.7854 > -15.2899 > 1 > -2.35955 > 0 > 2 > -14.6675 > -0.955622 > -2.28989 > -3.75945 > 5.7183 > 0 > 0 > 0 > 0 > -0.41017 > -0.484966 > -0.143118 > > 0 > -17.2056 > 0 > 1.57528 > -4.26615 > 0.456507 > -5.77086 > -1.07535 > 16 > -2.17409 > receptor > 0.999957 > 0.25445402298850572 > 0 > 0.50890804597701145 > dataset_14281034.dat > 3 > 2.315739431723701 > 0.083905698484586899 > 4.5475731649628139 $$$$ N=C(N)NCc1ccc(S(N)(=O)=O)cc1__5gixrkk30y47l OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 14.3611 -2.7180 26.1503 N 0 5 0 0 0 0 0 0 0 0 0 0 13.7268 -2.8795 24.7048 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6629 -3.2991 23.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4391 -3.5650 24.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3095 -1.2071 24.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8161 -0.3119 25.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4494 0.9726 24.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5676 1.3589 23.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1157 2.7202 22.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2841 3.5880 22.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2606 4.7838 22.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1438 5.2853 21.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3797 5.5147 22.1537 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1072 0.4571 22.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4735 -0.8305 22.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 1 -1 13 1 M END > -76.08068639,168.98043650,-59.62739859 > -77.89724710,-37.67538133,100.61848860,167.39243218,13.27265306,0.37159341 23.66356721,1.48336837,-0.53340539,2.77742495 > N=C(N)NCc1ccc(S(N)(=O)=O)cc1 > 3.70973e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399750/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -31.5067 > -14.2845 > 1 > -1.61376 > 0 > 4 > -18.1977 > -0.9523 > 0.00190394 > 0.105527 > 4.33944 > 0 > 0 > 0 > 0 > -0.0508596 > -1.0156 > 0.000126929 > > 0 > -17.2241 > 0 > 1.8357 > -4.29515 > 0.457838 > -5.82762 > -1.14827 > 15 > -2.10044 > receptor > 0.999847 > 0.32266413800360499 > 0.11776070843964249 > 0.52756756756756751 > dataset_14281034.dat > 13 > 2.5367705777038028 > 0.81023313033383093 > 4.2633080250737754 $$$$ CC(CCNC(=N)N)c1ccccc1__v7okvx5tpgr4d OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 9.8144 -1.3162 23.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8296 0.1434 23.4184 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2752 0.6592 23.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3159 2.1456 22.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6851 2.6806 22.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9644 3.9742 23.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0048 4.8715 23.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2352 4.3860 23.1560 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0216 0.3233 22.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0329 1.3176 22.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3184 1.5325 20.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 0.7548 19.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 -0.2420 19.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2672 -0.4574 21.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 8 1 M END > 61.93860624,168.81629626,-59.71418544 > -175.76104284,128.37836620,171.37692999,-153.47622166,10.39544282,1.55948997 22.33153746,-2.74128484,-0.63914204,-0.45323931 > CC(CCNC(=N)N)c1ccccc1 > 1.73833e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400000/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.6802 > -12.7294 > 1 > -1.6511 > 0 > 4 > -16.5157 > -0.909245 > 0.253618 > 0.476358 > 3.19479 > 0 > 0 > 0 > 0 > 0.0154393 > -0.181899 > 0.0181156 > > 0 > -12.2044 > 0 > 0.668202 > -3.25795 > 0.6221 > -4.57193 > -0.871741 > 14 > -1.76287 > receptor > 0.999576 > 0.32785167390107683 > 0.16735891392965127 > 0.48834443387250237 > dataset_14281034.dat > 12 > 3.0665599155350227 > 0.65320978181953127 > 5.4799100492505133 $$$$ COC(=O)c1cccc(CN(C)O)c1__u7i8viykq3fif OpenBabel03232010353D 14 14 0 0 0 0 0 0 0 0999 V2000 8.7241 -3.0059 22.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8961 -1.5892 22.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1083 -1.1294 22.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1023 -1.7937 22.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1090 0.3593 22.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0562 1.1143 22.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1221 2.5061 22.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2484 3.1558 22.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3223 2.4205 23.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5538 3.1375 23.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1099 4.1545 22.5757 N 0 3 1 0 0 0 0 0 0 0 0 0 12.4019 5.4795 22.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5303 4.3255 22.8176 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2265 1.0178 23.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 M CHG 1 11 1 M END > -76.57710491,168.53934681,-59.68964257 > 10.48306922,-10.24454777,-49.35641419,80.49196640,153.96517769,10.97211044 1.44822403,22.60103712,-2.12053795,-0.20177775,-0.05348434 > COC(=O)c1cccc(CN(C)O)c1 > 2.65706e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399541/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.7292 > -3.89184 > 1 > 0 > 0.080638 > 4 > -13.695 > -0.277988 > 0.398748 > 2.08678 > 1.12054 > 0 > 0 > 0 > 0 > -0.644643 > 1.91632 > 0.028482 > > 0 > -17.2361 > 0 > 1.95149 > -4.31333 > 0.454885 > -5.82089 > -1.23115 > 14 > -1.48065 > receptor > 0.998827 > 0.27843697495972231 > 0.039616154156530921 > 0.51725779576291364 > dataset_14281034.dat > 12 > 2.7047283369835218 > 0.51705589839343991 > 4.8924007755736039 $$$$ NCC(O)Cc1ccccc1S(N)(=O)=O__edutodaneg0ij OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 11.8920 -1.8840 24.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3127 -0.2623 24.3502 S 0 0 0 0 0 0 0 0 0 0 0 0 12.0004 0.1345 25.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6379 -0.1610 23.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 0.5441 23.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9941 -0.1936 22.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 0.3363 22.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 1.6129 21.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3096 2.3577 21.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3332 1.8418 22.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5436 2.7398 22.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2447 3.9378 23.8469 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4486 4.5716 24.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4924 5.0697 23.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3423 6.1784 24.1272 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 15 1 M END > -76.55116720,-74.87173273,-59.64022893 > 176.81970755,20.20547529,-108.70588646,163.72325364,62.97413079,-177.11077972 75.34933416,11.61364457,1.67440156,23.54936253,-1.62415598,-0.63203745,-0.07760924 > NCC(O)Cc1ccccc1S(N)(=O)=O > 3.11377e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399671/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.6195 > -12.6487 > 1 > -1.21028 > 0 > 5 > -18.9337 > -0.843245 > 0.102191 > -2.37365 > 5.76022 > 0.323435 > -0.323435 > 0 > 0 > 0.189339 > -1.30876 > 0.00681274 > > 0 > -11.073 > 0 > 2.34961 > -3.63766 > 1.07674 > -5.26341 > -0.738198 > 15 > -1.57463 > receptor > 0.998565 > 0.38130995056459582 > 0.19915240886912972 > 0.56346749226006199 > dataset_14281034.dat > 2 > 3.3953585295325861 > 0.73474678887288103 > 6.0559702701922911 $$$$ CC(NC(=N)N)c1ncccn1__m1s2fzqvz3vz0 OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 10.4282 2.2168 22.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9519 2.2379 22.5633 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4457 3.2917 23.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1664 4.6059 23.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4163 5.1564 22.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6657 5.4076 24.4070 N 0 3 0 0 0 0 0 0 0 0 0 0 12.4503 0.8675 23.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5413 0.3589 22.3973 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0120 -0.8203 22.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4123 -1.5218 23.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2861 -0.9635 24.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8285 0.2262 24.0402 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 2 6 1 12 1 M END > -76.12917836,69.31971555,-59.64783483 > -55.56126093,138.21305058,12.34690280,1.87497469,23.31096533,1.79575382,-0.49585327 0.07392588 > CC(NC(=N)N)c1ncccn1 > 4.46749e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399075/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.6807 > -15.9517 > 1 > -1.73938 > 0 > 2 > -17.4378 > -1.3293 > 1.44288 > -0.099204 > 3.20185 > 0.0744981 > -0.0744981 > 0 > 0 > 1.23919 > -0.722297 > 0.12024 > > 0 > -15.1719 > 0 > 1.68252 > -3.63239 > 0.456873 > -5.94742 > -1.26433 > 12 > -2.47339 > receptor > 0.995135 > 0.32331216900819953 > 0.0028184285558407068 > 0.64380590946055838 > dataset_14281034.dat > 13 > 2.7527167122125715 > 0.45951363646321847 > 5.0459197879619264 $$$$ NCCC(CC(=O)O)c1ccc(S(N)(=O)=O)cc1__mk4x3j569u00r OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 6.5168 -1.9622 23.7469 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 -0.5864 23.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 -0.1890 22.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4032 -1.0330 21.5459 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7306 -0.4354 20.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5226 -0.2655 19.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6560 0.5948 18.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5529 -1.0380 19.4939 O 0 5 0 0 0 0 0 0 0 0 0 0 9.6615 -1.1777 22.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5536 -0.0974 22.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7351 -0.2161 23.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0310 -1.4250 23.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5593 -1.6385 24.7883 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7278 -3.3090 24.7722 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6341 -1.1083 23.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3695 -1.2457 26.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1527 -2.5030 23.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 -2.3684 23.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 -1 M END > -74.69285364,169.33448450,-59.65168062 > -72.29092912,-61.68901688,-173.16405785,-56.29143223,-76.46273377,157.40899215 -156.99420154,-64.40841720,10.25770574,-1.16181894,22.79755240,2.51361997 -0.04839373,-1.21877108 > NCCC(CC(=O)O)c1ccc(S(N)(=O)=O)cc1 > 2.57023e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399758/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.7292 > -9.90257 > 1 > -1.49061 > 0 > 8 > -18.2345 > -0.550143 > 0.397963 > 0.232492 > 3.80691 > 0 > 0 > 0 > 0 > 0.281716 > -1.19591 > 0.022109 > > 0 > -17.2246 > 0 > 1.61167 > -4.27178 > 0.456691 > -5.78985 > -0.956922 > 18 > -1.48496 > receptor > 0.994340 > 0.38465960269308602 > 0.15892177463546955 > 0.61039743075070252 > dataset_14281034.dat > 11 > 3.6588270603004056 > 1.1078738556251877 > 6.2097802649756213 $$$$ C[C@H](NC(N)=NCc1ccccc1)c1ccccn1__tow7tskuu13ws OpenBabel03232010353D 19 20 0 0 0 0 0 0 0 0999 V2000 10.3808 1.7073 22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6212 2.0664 23.4468 C 0 0 2 0 0 0 0 0 0 0 0 0 12.5659 2.9693 22.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9087 4.2335 23.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0622 4.6894 22.5281 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1629 5.0140 23.8500 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5232 6.3726 24.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4829 6.9084 25.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8267 7.3277 26.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8563 7.8199 27.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 7.9174 26.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 7.5405 25.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1480 7.0443 24.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3386 0.8166 23.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0898 0.0677 23.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8257 -1.0117 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7939 -1.3103 24.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0072 -0.5276 25.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2627 0.5287 25.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 6 1 M END > -74.96977393,-73.46349211,-59.68695240 > 74.86942776,114.41424030,-176.96959946,122.14640065,11.99673664,3.68753887 24.43625045,-0.93521888,1.06607643,-0.31517042 > C[C@H](NC(N)=NCc1ccccc1)c1ccccn1 > 2.17087e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399330/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.0347 > -15.5351 > 1 > -1.2947 > 0 > 4 > -20.5331 > -0.817638 > 4.55025 > -0.497296 > 6.92826 > 1.08773 > -1.08773 > 0 > 0 > 1.10064 > -2.49234 > 0.239487 > > 0 > -11.0498 > 0 > 1.95417 > -3.61131 > 1.09977 > -5.24725 > -0.581568 > 19 > -1.15972 > receptor > 0.994001 > 0.3305863280194542 > 0 > 0.6611726560389084 > dataset_14281034.dat > 13 > 2.5455410550880089 > 0.28278868866244472 > 4.8082934215135733 $$$$ COC(=O)c1ccc([C@@H](N)[C@@H](C)O)cc1__4fzo3yd8avlg4 OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 9.3993 -2.3614 21.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1353 -1.1757 22.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4006 -0.0377 22.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 0.0489 21.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 1.1372 22.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5657 0.9076 22.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3890 1.9766 23.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9099 3.2987 23.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8237 4.4152 23.6402 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1830 4.2651 23.0272 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3852 5.8760 23.3514 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3297 6.7598 24.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3429 6.3875 22.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 3.5239 22.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 2.4519 22.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 10 1 M END > -74.64683336,70.68535671,-59.69675594 > -0.84043625,-4.99011265,46.02148239,-48.08722144,124.04124182,-73.40834099 11.29566866,2.52829671,22.78222429,-2.06624779,-0.10139401,0.14699269 > COC(=O)c1ccc([C@@H](N)[C@@H](C)O)cc1 > 4.03373e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399578/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -30.6447 > -18.2718 > 1 > -2.97774 > 0.000101493 > 4 > -17.548 > -1.21812 > 2.76578 > 0.549138 > 6.20234 > 0.298697 > -0.298697 > 0 > 0 > 1.47565 > 2.56438 > 0.184386 > > 0 > -15.1387 > 0 > 1.60745 > -3.60466 > 0.454544 > -5.95927 > -1.00924 > 15 > -2.04298 > receptor > 0.991614 > 0.34490518378452817 > 0.17598486421335166 > 0.51382550335570465 > dataset_14281034.dat > 13 > 2.7289930891896592 > 0.80329063182955851 > 4.6546955465497595 $$$$ CNCC(O)c1ccc(S(N)(=O)=O)cc1__6cone3to2wnw6 OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 5.1131 -4.1940 22.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 -3.1891 22.0125 N 0 3 0 0 0 0 0 0 0 0 0 0 7.2122 -3.1069 22.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6035 -1.8676 22.8933 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8941 -1.9438 24.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0905 -1.7482 23.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -1.4106 24.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9551 -1.3091 24.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8463 -1.5547 23.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5901 -1.4392 23.8573 S 0 0 0 0 0 0 0 0 0 0 0 0 14.1442 -2.8393 23.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1150 -0.3371 23.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8336 -1.5921 25.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3762 -1.8671 22.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0019 -1.9712 22.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 2 1 M END > -74.00730905,168.56138390,-59.65215464 > -102.46135332,51.87819436,-72.16230971,-135.86084286,133.63962368,92.38776186 10.34105409,-1.99708321,23.34418614,-2.93410529,0.12338561,1.14271757 > CNCC(O)c1ccc(S(N)(=O)=O)cc1 > 3.58112e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399626/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.6129 > -12.8363 > 1 > -2.10213 > 0.0222685 > 5 > -16.2004 > -0.855752 > 1.43093 > -1.24476 > 8.57942 > 0.0903338 > -0.0903338 > 0 > 0 > 1.74617 > -1.20322 > 0.0953953 > > 0 > -17.2075 > 0 > 1.60185 > -4.26919 > 0.456669 > -5.77655 > -1.14717 > 15 > -1.90753 > receptor > 0.991377 > 0.2863696241768397 > 0.15818525774335082 > 0.4145539906103286 > dataset_14281034.dat > 1 > 2.807008249180337 > 0.75900236152118483 > 4.8550141368394879 $$$$ CC(NCCc1ccc(S(N)(=O)=O)cc1)C(C)(C)C__sw9b4m7vxztmf OpenBabel03232010353D 19 19 0 0 0 0 0 0 0 0999 V2000 7.7944 4.7467 26.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4032 4.0995 26.5468 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5796 2.7261 26.0364 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 2.6436 24.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7305 1.1887 24.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 0.9623 22.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 0.9689 21.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 0.6816 20.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2698 0.4454 19.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 0.0975 18.1359 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -1.0026 17.8673 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 1.2677 17.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7111 -0.6362 17.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 0.4667 20.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 0.7260 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 4.1196 27.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 5.5696 28.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 3.5273 27.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3349 3.3196 29.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 M END > -78.01311534,169.17999661,-59.61889051 > -84.69265635,58.99705426,-175.80707762,-176.87338448,-82.73949340,-44.80884743 -175.23586535,6.77006111,1.77546342,22.78723501,-1.71300453,-0.15234538,-2.00440479 > CC(NCCc1ccc(S(N)(=O)=O)cc1)C(C)(C)C > 3.92928e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399628/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0422 > -4.01502 > 1 > -1.30033 > 0 > 7 > -11.9939 > -0.211317 > -1.82602 > -1.94277 > 5.17556 > 0 > 0 > 0 > 0 > -0.854637 > 2.78577 > -0.0961064 > > 0 > -17.2011 > 0 > 2.09923 > -4.32169 > 0.458238 > -5.8482 > -0.905323 > 19 > -1.21275 > receptor > 0.990727 > 0.34038076719337723 > 0.081047657419658733 > 0.59971387696709577 > dataset_14281034.dat > 3 > 1.8038683141301732 > 0.37619702450818404 > 3.2315396037521626 $$$$ COCC(N)Cc1ccc(S(N)(=O)=O)cc1__741mk90kld60g OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 6.2498 -3.6645 25.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -2.6964 24.7362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -3.3029 23.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 -2.1946 22.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2811 -1.7737 21.9465 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3036 -0.9767 23.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7130 -1.2723 23.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3600 -0.4166 24.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6694 -0.6732 24.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3310 -1.8016 24.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9878 -2.1314 24.9542 S 0 0 0 0 0 0 0 0 0 0 0 0 13.8317 -3.7183 25.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8506 -2.1689 23.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2887 -1.3422 26.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6996 -2.6736 23.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3886 -2.4129 23.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > -74.60478147,168.48348032,-59.69105129 > 172.61675659,-72.30849881,171.96701534,65.35592322,-160.69822716,127.45657401 153.12783233,10.61935682,-2.11214954,24.23097714,3.01445805,-0.14884749,-0.90023598 > COCC(N)Cc1ccc(S(N)(=O)=O)cc1 > 1.39222e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399650/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.5501 > -11.1011 > 1 > -1.49554 > 0 > 7 > -18.4163 > -0.693819 > 0.783038 > -0.666041 > 4.36801 > 0.0642781 > -0.0642781 > 0 > 0 > 0.897512 > -1.37717 > 0.0489398 > > 0 > -17.232 > 0 > 1.68657 > -4.27928 > 0.454817 > -5.79983 > -1.077 > 16 > -1.72188 > receptor > 0.990398 > 0.27680610634546937 > 0.265700910831139 > 0.28791130185979974 > dataset_14281034.dat > 7 > 2.6090270937883209 > 0.79323500979015538 > 4.4248191777864863 $$$$ N/C(=N/O)NCc1ncccn1__lox5f484holhz OpenBabel03232010353D 12 12 0 0 0 0 0 0 0 0999 V2000 10.7355 3.1403 22.2247 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0513 3.1010 22.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5862 2.0210 23.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8296 0.8137 23.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7771 -0.2394 24.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3004 -1.1146 23.1273 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1213 -2.0515 23.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4250 -2.1395 24.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8394 -1.1950 25.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0146 -0.2366 25.3414 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8063 4.1927 22.1868 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1804 4.3718 22.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 11 1 M END > -75.39132276,168.75059377,-59.65345337 > 175.41153373,-90.25649230,-100.17636281,12.95396990,1.04663990,23.51128194 1.79608735,-0.22249326,-0.36329049 > N/C(=N/O)NCc1ncccn1 > 3.0855e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399047/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -38.8144 > -19.9195 > 1 > -2.51083 > 0 > 2 > -18.7826 > -1.65995 > -1.6587 > -3.90038 > 7.10763 > 0.257351 > -0.257351 > 0 > 0 > -0.583506 > 0.03562 > -0.138225 > > 0 > -17.2363 > 0 > 1.76371 > -4.29247 > 0.456607 > -5.80677 > -1.43636 > 12 > -3.23454 > receptor > 0.999925 > 0.25061944723484542 > 0.062016852330306738 > 0.43922204213938409 > dataset_14281034.dat > 4 > 2.1274310453300185 > 0.2028730102512164 > 4.0519890804088199 $$$$ Cc1ccnc(CNCCC(N)=NO)c1__gt3sph6vqickq OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 14.2842 -2.8318 26.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8610 -2.0897 24.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2433 -2.5129 23.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8233 -1.7780 22.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0574 -0.6552 22.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6972 -0.2654 23.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8543 0.9815 23.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6617 1.6415 22.5111 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8175 2.8719 22.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4758 3.9953 23.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5956 4.6484 22.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2699 5.5772 21.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8255 4.2461 22.8809 N 0 3 0 0 0 0 0 0 0 0 0 0 14.9648 4.7638 22.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0694 -0.9446 24.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 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 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 2 8 1 13 1 M END > -75.23189063,-73.08321712,-59.62941697 > -4.82496979,179.17341370,64.91214026,75.85914982,81.95336213,-38.13569136 12.97489817,1.32127301,23.26521512,-1.42490684,-0.04762878,-0.28877179 > Cc1ccnc(CNCCC(N)=NO)c1 > 2.26139e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399908/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.883 > -18.2442 > 1 > -1.56312 > 0 > 5 > -23.3296 > -1.21628 > -0.57486 > -0.47075 > 5.98472 > 0 > 0 > 0 > 0 > -0.339485 > -0.759653 > -0.038324 > > 0 > -11.0639 > 0 > 1.94434 > -3.61218 > 1.10932 > -5.30127 > -0.737593 > 15 > -1.9922 > receptor > 0.999713 > 0.3547328220038875 > 0.10108726562939659 > 0.60837837837837838 > dataset_14281034.dat > 13 > 2.5773744036837374 > 0.32737455041768815 > 4.8273742569497884 $$$$ CN1CCCc2cccc(C(N)=NO)c21__bvbawjebxloli OpenBabel03232010353D 15 16 0 0 0 0 0 0 0 0999 V2000 10.3416 6.0432 23.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5915 4.8233 23.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1207 5.0241 23.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 3.9841 23.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 2.6422 23.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1543 2.4341 23.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5362 1.0903 22.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8337 0.7647 22.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7518 1.7882 22.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4118 3.1682 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5447 4.0920 22.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3359 5.2094 21.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7255 3.8719 22.8387 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8223 4.6572 22.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0771 3.5285 22.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -75.88669843,168.80202493,-59.65322483 > 137.36538645,96.41901636,10.70844140,3.63507452,22.81581707,0.17848596,0.18248114 0.05971384 > CN1CCCc2cccc(C(N)=NO)c21 > 1.32955e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399526/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -35.7521 > -18.0977 > 1 > -2.95991 > 0 > 1 > -14.434 > -1.20652 > -0.418082 > -1.65637 > 7.94199 > 0 > 0 > 0 > 0 > 0.410101 > 0.0612191 > -0.0278722 > > 0 > -17.2363 > 0 > 1.82663 > -4.30044 > 0.456618 > -5.81121 > -1.14909 > 15 > -2.38347 > receptor > 0.999641 > 0.28952031044326776 > 0.048926676231082523 > 0.53011394465545303 > dataset_14281034.dat > 13 > 1.8005565222788193 > 0.17892661786686151 > 3.4221864266907773 $$$$ CC(NCc1cccc(Br)c1)/C(N)=N/O__vuofwtl4tpu8c OpenBabel03232010353D 15 15 0 0 0 0 0 0 0 0999 V2000 12.6150 4.9837 22.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4533 4.1933 23.2817 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1329 4.8576 22.9188 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7903 6.1173 23.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 6.5315 23.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 6.9769 22.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6771 7.3534 21.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 7.2842 22.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 6.8382 24.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 6.7479 25.5185 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.4019 6.4578 24.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5616 2.7087 22.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7442 2.2704 21.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4537 1.9644 23.5088 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6260 0.6015 23.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 3 1 14 1 M END > -75.75983280,168.55233310,-59.70834898 > -75.39025182,-103.80287220,-170.06299671,-67.34816688,-81.38863871,8.27311665 5.34759494,23.76507135,-0.28119164,0.54342120,-0.63247041 > CC(NCc1cccc(Br)c1)/C(N)=N/O > 3.26409e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399175/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -33.0176 > -13.4196 > 1 > -2.32472 > 0.00463783 > 4 > -14.9387 > -0.894638 > -2.37842 > -2.94008 > 5.71199 > 0 > 0 > 0 > 0 > -0.908382 > -0.358355 > -0.158562 > > 0 > -17.2196 > 0 > 1.83469 > -4.29778 > 0.453989 > -5.79439 > -1.14797 > 15 > -2.20117 > receptor > 0.999181 > 0.31945272870276459 > 0.092371872296276372 > 0.54653358510925276 > dataset_14281034.dat > 13 > 1.6573956549161823 > 0.25640452109422313 > 3.058386788738142 $$$$ N/C(Cc1ncccn1)=N/O__o2l8tt7jw4vp7 OpenBabel03232010353D 11 11 0 0 0 0 0 0 0 0999 V2000 12.6846 3.8020 23.7428 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8119 5.0335 23.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9105 6.1417 23.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4325 6.0164 23.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0014 6.3054 22.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6652 6.2704 22.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7631 5.9250 23.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2640 5.6292 24.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5923 5.6918 24.4902 N 0 3 0 0 0 0 0 0 0 0 0 0 13.7478 5.3117 22.3791 N 0 3 0 0 0 0 0 0 0 0 0 0 13.9062 6.6157 21.9156 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M CHG 2 9 1 10 1 M END > -75.74094565,168.66600138,-59.65804780 > -62.68663540,-77.71657813,86.34991354,11.02347491,5.68476603,23.13792873 -0.03667781,-0.15743448,2.27230391 > N/C(Cc1ncccn1)=N/O > 2.20323e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399023/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -32.2362 > -15.4137 > 1 > -2.86642 > 0 > 2 > -13.0678 > -1.40124 > 0.413429 > -0.78042 > 2.67339 > 0.430376 > -0.652102 > 0 > 0 > -0.659641 > -0.438562 > 0.0375844 > > 0 > -17.236 > 0 > 1.8204 > -4.29989 > 0.456389 > -5.80851 > -1.56691 > 11 > -2.93056 > receptor > 0.998977 > 0.20029261483254923 > 0.013714097031253944 > 0.38687113263384454 > dataset_14281034.dat > 13 > 0.71546057923229878 > 0.03545905146207802 > 1.3954621070025193 $$$$ NCC(F)(F)Cc1ccc(S(N)(=O)=O)cc1__g7o7bm7xpy91j OpenBabel03232010353D 16 16 0 0 0 0 0 0 0 0999 V2000 14.3562 -2.8604 24.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8771 -2.5625 24.7426 S 0 0 0 0 0 0 0 0 0 0 0 0 11.9498 -3.5481 24.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1595 -2.3749 26.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4272 -0.9970 24.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1746 -0.4583 24.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8048 0.7641 23.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6812 1.4587 22.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2397 2.7648 22.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3178 3.8371 22.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4714 3.4227 22.8258 F 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 4.0699 20.9309 F 0 0 0 0 0 0 0 0 0 0 0 0 11.9415 5.1903 22.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1218 6.1204 22.7165 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9355 0.8952 22.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3123 -0.3272 23.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 14 1 M END > -75.47271410,169.22831053,-59.64909949 > -68.26159190,174.50433100,140.64970279,-3.61816482,178.97153366,-172.94825611 12.56270737,0.79208024,23.44024040,-1.52795424,0.03229175,-0.32843772 > NCC(F)(F)Cc1ccc(S(N)(=O)=O)cc1 > 1.58514e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399611/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.5354 > -11.3347 > 1 > -1.15333 > 0 > 5 > -17.8133 > -0.708417 > 3.02851 > 3.16325 > 3.91455 > 0 > 0 > 0 > 0 > 1.44689 > -2.00601 > 0.189282 > > 0 > -17.2293 > 0 > 1.72655 > -4.28662 > 0.456813 > -5.8021 > -1.07683 > 16 > -1.59596 > receptor > 0.995483 > 0.39498317581930836 > 0.21638222596685153 > 0.5735841256717652 > dataset_14281034.dat > 2 > 3.3948477225057756 > 1.3920257761932731 > 5.3976696688182795 $$$$ CC(CN=C(N)NCc1ccccc1)C(F)(F)F__etjxkz08y9zok OpenBabel03232010353D 18 18 0 0 0 0 0 0 0 0999 V2000 13.7279 -0.6846 22.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1496 -0.3629 23.7679 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9978 0.6459 23.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4600 2.0434 23.5484 N 0 3 0 0 0 0 0 0 0 0 0 0 11.7569 3.0155 22.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5711 2.7510 22.3522 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2766 4.2610 22.8829 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4747 5.4766 22.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 6.2661 23.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4601 6.5868 24.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3732 7.3800 25.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1382 7.8704 26.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9907 7.5719 25.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0762 6.7795 24.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6716 -1.6280 24.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7070 -2.2743 23.8062 F 0 0 0 0 0 0 0 0 0 0 0 0 13.7029 -2.4822 24.6610 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1799 -1.3390 25.7139 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 15 1 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 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M CHG 1 4 1 M END > -75.46044336,168.53330740,-59.68989507 > -79.93925763,-60.21366889,150.90707794,105.48397754,50.92257136,11.99289845 2.52434640,24.08680954,0.49279322,1.36559990,-1.99719709 > CC(CN=C(N)NCc1ccccc1)C(F)(F)F > 1.73833e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400000/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -38.0244 > -16.7773 > 1 > -1.83844 > 0 > 5 > -20.9265 > -0.932069 > -4.00979 > -1.78962 > 9.33453 > 0 > 0 > 0 > 0 > -3.11497 > 2.43645 > -0.222766 > > 0 > -17.2373 > 0 > 1.79558 > -4.2942 > 0.454873 > -5.80923 > -0.95763 > 18 > -2.11247 > receptor > 0.993987 > 0.35125443687298324 > 0.011320514813064245 > 0.6911883589329022 > dataset_14281034.dat > 13 > 2.8838614746909643 > 0.23986010267379226 > 5.5278628467081381 $$$$ CC(C)(CN)C(O)c1ccc(S(N)(=O)=O)cc1__d673x772sn2px OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 12.5541 -0.0166 24.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2263 -1.0613 23.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6550 -0.3497 22.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5119 -1.5773 24.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2674 -1.9117 25.8749 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3011 -2.2824 23.4166 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2024 -3.0947 24.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9183 -2.0132 22.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7841 -1.4787 21.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5210 -1.2294 21.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3800 -1.5141 21.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7767 -1.1544 21.1039 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9199 -2.5346 21.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1944 -0.0727 21.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 -1.1412 19.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4904 -2.0442 23.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7518 -2.3140 23.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 5 1 M END > -75.17008118,168.84308231,-59.69482993 > 46.33972838,-72.75313474,-79.62298026,-170.38747554,68.11812600,136.89549610 101.02634435,10.10137829,-1.49573592,22.68826531,-0.38567544,-0.25139694 -0.94674115 > CC(C)(CN)C(O)c1ccc(S(N)(=O)=O)cc1 > 4.58669e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399581/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -36.097 > -17.7238 > 1 > -1.72528 > 0 > 5 > -22.2578 > -1.04258 > -1.14455 > -3.19956 > 10.2977 > 0.054425 > -0.721847 > 0 > 0 > 0.270185 > -0.492467 > -0.0673264 > > 0 > -17.2287 > 0 > 1.72417 > -4.2847 > 0.454637 > -5.79599 > -1.01345 > 17 > -2.12335 > receptor > 0.991985 > 0.27675489605865539 > 0.077196471291794813 > 0.47631332082551592 > dataset_14281034.dat > 1 > 3.3787561713014131 > 0.49220190782288459 > 6.2653104347799413 $$$$ NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1__ppymjks6kr2j1 OpenBabel03232010353D 17 17 0 0 0 0 0 0 0 0999 V2000 5.8446 -1.3446 18.2761 N 0 5 0 0 0 0 0 0 0 0 0 0 6.9602 -0.2151 18.3165 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3030 -0.6821 17.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 1.0277 17.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1248 0.2504 20.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 -0.0886 20.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 0.3235 22.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 1.0743 22.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 1.5229 24.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 2.2358 24.5288 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 0.9899 25.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 1.6675 24.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 1.2141 25.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -0.0188 25.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3248 2.1473 26.6036 O 0 5 0 0 0 0 0 0 0 0 0 0 8.3144 1.3731 21.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2408 0.9621 20.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 2 1 -1 15 -1 M END > -71.44511783,167.96490355,-59.63276979 > 67.24391522,-18.01906191,-176.51778476,-76.84589721,-176.27315771,-58.81619183 6.37783854,0.65486580,21.92203629,1.23726971,-0.33395109,-1.89002235 > NS(=O)(=O)c1ccc(C(=O)CCC(=O)O)cc1 > 2.47069e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399624/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.1922 > -6.8031 > 1 > -1.77727 > 0 > 6 > -12.1604 > -0.400182 > -2.23586 > -3.11486 > 7.39961 > 0 > 0 > 0 > 0 > -0.678426 > 0.392882 > -0.131521 > > 0 > -17.1532 > 0 > 1.36737 > -4.22111 > 0.457585 > -5.77307 > -1.00901 > 17 > -1.54072 > receptor > 0.991608 > 0.36847336343191195 > 0.1559861286469704 > 0.58096059821685353 > dataset_14281034.dat > 3 > 2.0311353621728769 > 0.74302118366753001 > 3.3192495406782245 $$$$ CC(CCNC(=N)N)N(C)Cc1ccccc1__ztt80lk7b6tjh OpenBabel03232010363D 17 17 0 0 0 0 0 0 0 0999 V2000 7.5571 4.2223 24.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 5.0209 23.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5746 4.3182 23.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7408 5.2926 23.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0351 4.6048 23.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1000 4.8152 22.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0705 5.6967 21.6358 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2285 4.1305 22.8526 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3977 5.3027 22.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8545 4.0916 21.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 6.2494 22.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 7.0641 21.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 6.9131 21.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 7.6888 20.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 8.6242 19.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 8.7747 20.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 7.9978 21.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 8 1 M END > -75.91624013,166.37522712,-59.63749673 > -134.79016192,-57.07376437,157.63918748,136.12659815,155.12117716,117.07385703 8.40513398,5.84902650,22.26289271,0.42787132,-0.08733344,2.34607571 > CC(CCNC(=N)N)N(C)Cc1ccccc1 > 2.60504e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400085/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.357 > -8.65324 > 1 > -1.43054 > 0.00578103 > 6 > -15.2183 > -0.509014 > 2.51134 > 6.9885 > 3.45524 > 0 > 0 > 0 > 0 > -0.982911 > 3.19583 > 0.147726 > > 0 > -17.2151 > 0 > 2.10284 > -4.32509 > 0.457362 > -5.84803 > -1.01265 > 17 > -1.37394 > receptor > 0.999844 > 0.18561099657431732 > 0.052737396978776184 > 0.31848459616985847 > dataset_14281034.dat > 2 > 0.72771951016870462 > 0.07635125273017683 > 1.3790877676072322 $$$$ NC(=NO)c1c[nH]c2ccc(F)cc12__f1uqgz1fx2w8c OpenBabel03232010363D 14 15 0 0 0 0 0 0 0 0999 V2000 10.3742 4.4085 23.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3895 3.5557 23.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6494 3.8255 23.3258 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1202 5.0902 23.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0697 2.1642 22.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2084 1.7377 21.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1986 0.3667 21.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0279 -0.0983 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3120 -1.4197 23.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1891 -1.6184 24.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7451 -0.5351 24.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5787 -0.7462 25.9068 F 0 0 0 0 0 0 0 0 0 0 0 0 12.4566 0.7789 24.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5859 1.0108 23.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 3 1 M END > -76.17540064,168.76989861,-59.64387190 > 40.42847265,107.31827885,11.76899090,1.39932939,23.50239631,1.74085422,-0.76644931 -0.13002685 > NC(=NO)c1c[nH]c2ccc(F)cc12 > 4.5871e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399942/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -34.0028 > -14.1188 > 1 > -1.54721 > 0.0500092 > 1 > -15.5083 > -1.00848 > -2.65103 > -3.65799 > 4.79672 > 0 > 0 > 0 > 0 > -0.822033 > -0.127614 > -0.189359 > > 0 > -17.233 > 0 > 1.87046 > -4.30354 > 0.457061 > -5.82153 > -1.23093 > 14 > -2.42877 > receptor > 0.999754 > 0.37671436565736888 > 0.24056032118605364 > 0.51286841012868412 > dataset_14281034.dat > 2 > 3.5168122982011396 > 1.6161665903854339 > 5.4174580060168447 $$$$ CC(Sc1ccccc1)/C(N)=N/O__khiaubas7htdt OpenBabel03232010363D 13 13 0 0 0 0 0 0 0 0999 V2000 12.6547 -0.1974 25.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1441 -1.3040 24.8483 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5020 -0.6039 23.2610 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1517 -1.7002 22.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9921 -2.8639 23.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8978 -3.7061 23.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9508 -3.3881 22.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0997 -2.2301 21.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1952 -1.3860 21.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2910 -2.2607 24.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4352 -3.3196 25.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0512 -1.9825 23.4988 N 0 3 0 0 0 0 0 0 0 0 0 0 15.1152 -2.8022 23.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 12 1 M END > -75.34938156,169.43440193,-59.71925822 > -145.92755047,92.56969820,-8.92170793,89.90663891,11.43633750,-2.00200721 23.56952105,0.13224633,-0.33951588,0.13208315 > CC(Sc1ccccc1)/C(N)=N/O > 3.56064e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399961/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.9283 > -5.5909 > 1 > -0.182773 > 0.0740307 > 3 > -13.7396 > -0.430069 > -1.10384 > -1.32064 > 6.19017 > 0 > 0 > 0 > 0 > -0.443522 > -0.0523063 > -0.0849107 > > 0 > -17.2335 > 0 > 1.68929 > -4.27819 > 0.453464 > -5.79965 > -1.32566 > 13 > -1.84064 > receptor > 0.999708 > 0.28535886191333881 > 0.14458801181543907 > 0.42612971201123861 > dataset_14281034.dat > 1 > 2.4483065507895958 > 0.33006693043679075 > 4.5665461711424005 $$$$ CC(O)(C(=N)N)c1ccccc1__d2f1v5x41hyjt OpenBabel03232010363D 12 12 0 0 0 0 0 0 0 0999 V2000 7.1085 1.5174 20.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 0.1648 20.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2767 0.1220 20.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 -0.0030 18.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 -0.4779 18.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4243 0.3805 17.7602 N 0 3 0 0 0 0 0 0 0 0 0 0 7.1823 -0.9850 21.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2709 -0.8393 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7124 -1.9073 22.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0748 -3.1407 22.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 -3.3065 21.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5451 -2.2399 21.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 6 1 M END > -75.32422139,-74.23538161,-59.71769490 > -62.99335404,87.01637347,-25.33376085,7.20954765,-0.81962695,20.49800679 1.95654451,0.87526063,-1.17278302 > CC(O)(C(=N)N)c1ccccc1 > 2.35109e+07 > /data/dnb02/galaxy_db/job_working_directory/007/400/7400008/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.9697 > -13.6797 > 1 > -2.19338 > 0 > 2 > -13.6222 > -1.13998 > -5.20348 > -6.86943 > 8.81896 > -0.0379642 > -0.0622766 > 0 > 0 > -1.63969 > 2.32178 > -0.433623 > > 0 > -11.0865 > 0 > 2.09659 > -3.61529 > 1.08445 > -5.26506 > -0.923876 > 12 > -2.49748 > receptor > 0.997093 > 0.30875696836375638 > 0.0042304404652930734 > 0.61328349626221967 > dataset_14281034.dat > 3 > 1.8049508230549396 > 0.21457228014152027 > 3.3953293659683585 $$$$ N/C(CNC(=O)Cc1cccc(Br)c1)=N/O__s6llie499hbie OpenBabel03232010363D 16 16 0 0 0 0 0 0 0 0999 V2000 12.2440 6.1651 24.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3422 5.5478 23.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3855 4.4104 23.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0235 4.9269 23.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 4.0133 23.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 3.7214 24.5431 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 3.4685 22.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8630 2.0886 21.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 1.2820 20.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5129 -0.0233 20.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6756 -0.5406 21.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4268 0.2496 22.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9946 -0.4548 22.8191 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.0300 1.5558 22.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2638 5.9114 22.5394 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3714 5.3009 21.2906 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 15 1 M END > -74.20939574,72.00290194,-59.71895628 > 58.66504427,-161.33739299,92.91100913,101.12513029,158.72455581,-88.50871725 10.82448811,2.29592837,22.60418365,-1.38629735,0.14251727,-2.97498557 > N/C(CNC(=O)Cc1cccc(Br)c1)=N/O > 4.105e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399155/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.5117 > -11.5842 > 1 > -1.04566 > 0 > 5 > -18.429 > -0.724013 > -0.831465 > -3.95984 > 7.9332 > 0.800764 > -0.802897 > 0 > 0 > -1.57414 > 0.284913 > -0.0519666 > > 0 > -15.096 > 0 > 1.68753 > -3.59482 > 0.453479 > -5.98476 > -0.943499 > 16 > -1.71948 > receptor > 0.996509 > 0.31978158851568661 > 0.10170487524662479 > 0.53785830178474847 > dataset_14281034.dat > 13 > 2.6655757632867667 > 0.29115648596721394 > 5.0399950406063194 $$$$ CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)[C@@H](C)CO__ivkbghoouwd0r OpenBabel03232010363D 19 19 0 0 0 0 0 0 0 0999 V2000 7.2258 3.8366 26.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1926 3.9715 25.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 3.4613 24.2014 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2993 2.0819 23.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0724 1.2435 24.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 1.5043 22.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7839 0.1402 22.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 -0.4811 21.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 0.2617 19.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 -0.5317 18.3333 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -1.8886 18.5224 N 0 5 0 0 0 0 0 0 0 0 0 0 5.9428 0.4418 17.4828 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 -0.6768 18.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 1.6049 20.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 2.2014 21.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 4.5099 23.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4806 5.4127 22.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9237 5.4322 23.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2536 6.2822 22.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 11 -1 M END > -65.16658500,168.66561508,-59.71686183 > 78.35009863,-65.02969008,157.31777057,44.64110625,-33.13048716,171.80980699 -178.42521791,6.66298735,1.91803228,21.69514161,1.40576303,1.36776980,1.03258669 > CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)[C@@H](C)CO > 4.48634e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399705/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.2005 > -7.38072 > 1 > -1.63845 > 0 > 6 > -13.21 > -0.388459 > -1.99624 > -0.892322 > 7.63042 > 0 > 0 > 0 > 0 > -1.55008 > 1.86972 > -0.105065 > > 0 > -16.8235 > 0 > 0.796121 > -4.07471 > 0.45358 > -5.63547 > -0.885449 > 19 > -1.37897 > receptor > 0.993172 > 0.40622427442828712 > 0.22386676362775687 > 0.58858178522881732 > dataset_14281034.dat > 14 > 1.9731152009351445 > 0.87918121855425668 > 3.0670491833160325 $$$$ NC1=NCCCCN1__4z1ugud0zfubr OpenBabel03232010363D 8 8 0 0 0 0 0 0 0 0999 V2000 15.4859 -1.7423 25.9319 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3510 -1.6275 25.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3856 -0.8261 25.6850 N 0 3 0 0 0 0 0 0 0 0 0 0 11.9823 -0.8678 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 -0.4743 23.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1745 -1.5825 22.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6681 -1.8244 22.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2674 -2.3314 24.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 3 1 M END > -75.95502725,168.39662869,-59.63900345 > 13.42785087,-1.41693100,24.49172367,-0.51963197,0.42663947,-1.92466865 > NC1=NCCCCN1 > 3.34478e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399090/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -35.6036 > -18.3688 > 1 > -2.8769 > 0 > 0 > -13.9873 > -2.2961 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > 0 > > 0 > -17.2348 > 0 > 1.87846 > -4.30328 > 0.457291 > -5.82932 > -2.15435 > 8 > -4.45045 > receptor > 0.991600 > 0.17811524269088846 > 0 > 0.35623048538177693 > dataset_14281034.dat > 6 > 1.7081406515303672 > 0.0028296240762793546 > 3.4134516789844551 $$$$ CCCCC(CN)Nc1ccc(S(N)(=O)=O)cc1__7jj0gsr1vadya OpenBabel03232010363D 18 18 0 0 0 0 0 0 0 0999 V2000 8.6319 0.9264 30.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7118 1.2743 28.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 0.1349 27.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 0.3329 26.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7787 -0.8219 25.5746 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2200 -0.7508 25.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 0.4599 24.7225 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5592 -0.8222 24.2730 N 0 3 0 0 0 0 0 0 0 0 0 0 9.9702 -1.2201 24.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8703 -0.3777 24.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2096 -0.7471 25.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6456 -1.9676 24.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3568 -2.4379 24.7366 S 0 0 0 0 0 0 0 0 0 0 0 0 14.2330 -3.7506 25.7618 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8013 -2.9278 23.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0219 -1.3829 25.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7568 -2.8055 23.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4092 -2.4438 23.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 2 7 1 8 1 M END > -72.96230693,170.15494083,-59.62487827 > -172.07604819,-179.83825741,76.79663318,61.81054910,69.05341345,166.33475657 -67.26899586,113.52367432,-65.65854587,10.71891636,-1.15467867,25.47687854 -2.73568433,0.25547743,-1.97152700 > CCCCC(CN)Nc1ccc(S(N)(=O)=O)cc1 > 1.95992e+07 > /data/dnb02/galaxy_db/job_working_directory/007/399/7399667/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.472 > -6.66486 > 1 > -0.28598 > 0.18877 > 8 > -20.0364 > -0.37027 > -0.651035 > -1.19534 > 5.43238 > 0 > 0 > 0 > 0 > -0.0533638 > -1.89085 > -0.0361686 > > 0 > -17.1561 > 0 > 1.31797 > -4.22098 > 0.457957 > -5.75351 > -0.953115 > 18 > -1.35955 > receptor > 0.990608 > 0.38584051737134339 > 0.27874090963097986 > 0.49294012511170693 > dataset_14281034.dat > 7 > 2.2848972508572007 > 0.44851653623804638 > 4.1212779654763549 $$$$ CN1CCCc2cc(C(=N)N)ccc21__1gyetcnyelx2j OpenBabel03232010363D 14 15 0 0 0 0 0 0 0 0999 V2000 8.8518 1.0614 24.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4467 -0.0797 23.8133 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4259 0.2444 22.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6269 -0.9350 21.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1145 -2.1342 22.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 -2.3763 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2953 -3.6588 24.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5576 -3.9515 25.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5615 -5.3033 26.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3752 -6.2321 25.7452 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7513 -5.5916 27.2049 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8108 -2.9111 26.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 -1.6330 25.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5119 -1.3297 24.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 11 1 M END > -73.77606628,173.94675733,-62.59207922 > 7.33353887,9.74144811,-2.51039489,24.64118455,1.45192836,0.92827675,-0.43477590 > CN1CCCc2cc(C(=N)N)ccc21 > 2.38924e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402672/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.8401 > -11.7874 > 1 > -0.80447 > 0.0989447 > 1 > -15.947 > -0.84196 > -1.18817 > -3.3368 > 3.53519 > 0 > 0 > 0 > 0 > 0.480225 > -0.333042 > -0.0848696 > > 0 > -5.8645 > 0 > 1.16505 > -1.60728 > -0.982257 > -0.418893 > 14 > -1.34572 > receptor > 0.992672 > 0.32438077386612452 > 0.067735783224664087 > 0.58102576450758492 > dataset_14281034.dat > 8 > 2.5044822584371995 > 0.14583290895461282 > 4.8631316079197857 $$$$ CCC(O)(CN)CCCN(C)Cc1ccccc1__scs2vlnxu4n91 OpenBabel03232010363D 18 18 0 0 0 0 0 0 0 0999 V2000 11.1688 6.4344 25.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2562 5.7658 24.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8405 5.1681 23.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2482 6.2250 22.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0139 4.6428 22.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0275 5.6831 22.1683 N 0 3 0 0 0 0 0 0 0 0 0 0 10.7871 4.0481 23.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2568 2.6994 24.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1310 1.7310 24.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5149 0.3381 24.8663 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6740 -0.2947 25.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4450 -0.4786 23.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7492 -0.5434 22.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8838 -1.4361 21.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0950 -1.5431 21.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1810 -0.7669 21.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0563 0.1396 22.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8453 0.2555 23.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 6 1 M END > -74.16867263,176.89036867,-49.24316262 > 56.85547954,-175.82663217,-58.16794856,-74.76236108,-48.61331473,173.34348671 166.69026153,148.05147933,91.86431170,170.30562263,11.88144803,2.26835141 23.38287134,1.58798952,0.76061581,0.11261435 > CCC(O)(CN)CCCN(C)Cc1ccccc1 > 4.23326e+07 > /data/dnb02/galaxy_db/job_working_directory/007/403/7403082/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -24.473 > -18.1487 > 1 > -2.01345 > 0 > 8 > -24.7029 > -1.00826 > -0.535224 > 1.55165 > 3.78125 > 0.119344 > -0.124 > 0 > 0 > -1.71682 > 1.62609 > -0.0297347 > > 0 > -5.78915 > 0 > 1.60791 > -1.74773 > -0.650832 > -0.321619 > 18 > -1.35961 > receptor > 0.994225 > 0.46645946370720415 > 0.17289740468102122 > 0.76002152273338708 > dataset_14281034.dat > 13 > 4.2498076098707767 > 1.3997725313934473 > 7.0998426883481054 $$$$ COC(=O)c1ccc(C[C@H](N)CO)cc1__hju781yrek57r OpenBabel03232010363D 15 15 0 0 0 0 0 0 0 0999 V2000 12.3799 -0.1945 22.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2003 -0.1916 21.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 -1.0659 22.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3248 -1.7499 23.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0783 -1.0873 21.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1644 -0.3787 20.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 -0.3166 19.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8901 -0.9909 19.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -0.8697 18.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 0.4797 18.1251 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1571 1.1335 17.2370 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6693 1.5514 19.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 2.6775 18.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8046 -1.6964 20.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8814 -1.7442 21.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 1 0 0 0 10 9 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 11 1 M END > -71.92169505,179.36440869,65.98617202 > 4.05753048,8.09033959,-42.89665607,179.81286779,46.44182116,59.99296398,60.78185899 7.84994192,-0.21285739,20.21757779,-0.56122986,-0.39984015,-0.54468472 > COC(=O)c1ccc(C[C@H](N)CO)cc1 > 2.62885e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402735/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.5394 > -15.2088 > 1 > -2.17972 > 0 > 5 > -18.1977 > -1.01392 > 0.543261 > -1.08598 > 2.7683 > 0.16982 > -0.16982 > 0 > 0 > 0.508863 > 1.27888 > 0.0362174 > > 0 > -5.87392 > 0 > 0.91519 > -1.63587 > -0.769548 > -0.391594 > 15 > -1.3693 > receptor > 0.991735 > 0.40532148074555596 > 0.026635608549935543 > 0.78400735294117641 > dataset_14281034.dat > 14 > 3.1620098207939535 > 0.35579927478006146 > 5.9682203668078451 $$$$ CC(C)CC(NO)c1ccccc1__utik5o3qqol9a OpenBabel03232010363D 13 13 0 0 0 0 0 0 0 0999 V2000 9.3987 4.0392 24.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9883 5.1043 23.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2251 6.4191 23.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4921 5.3303 23.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4875 4.3152 22.7576 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8601 4.5541 23.3466 N 0 3 0 0 0 0 0 0 0 0 0 0 14.6411 5.5573 22.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0756 2.8464 22.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2412 2.2238 21.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9106 0.8695 22.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3978 0.1101 23.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2272 0.7013 24.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5712 2.0521 23.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 6 1 M END > -71.22762550,179.64145763,-62.36699404 > 80.06385882,-169.19394972,-86.27200468,86.00538784,108.34694207,11.70506430 3.51726520,23.13080279,1.61535702,0.05153021,0.03082447 > CC(C)CC(NO)c1ccccc1 > 3.079e+07 > /data/dnb02/galaxy_db/job_working_directory/007/403/7403053/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.2013 > -16.7189 > 1 > -2.90523 > 0 > 4 > -16.2412 > -1.28607 > 1.49841 > 3.66229 > 1.78315 > 0 > 0 > 0 > 0 > -0.332733 > -0.75288 > 0.115262 > > 0 > -5.98083 > 0 > 0.691554 > -1.62756 > -0.792921 > -0.460064 > 13 > -1.63087 > receptor > 0.999211 > 0.41331620383384338 > 0.16499041574305678 > 0.66164199192462991 > dataset_14281034.dat > 13 > 2.5217296840824539 > 0.64315852849741351 > 4.4003008396674952 $$$$ NCC=CCc1ccc(S(N)(=O)=O)cc1__jxbgd5qa8qgwm OpenBabel03232010373D 15 15 0 0 0 0 0 0 0 0999 V2000 6.7775 -1.0193 17.6406 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 -0.2845 19.1195 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6161 0.5647 19.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 0.2190 19.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5274 -1.6594 20.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4941 -1.7100 21.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -2.8396 22.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -3.9211 21.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8265 -5.1669 22.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4387 -4.8906 24.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -5.6187 24.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 -5.3813 25.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4418 -5.4622 25.9647 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7111 -3.8374 20.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6235 -2.7110 20.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -80.13493446,179.50969097,-57.83188989 > -32.31629562,117.59463464,27.00829083,-133.00578528,-136.68534127,-63.49453652 7.16960973,-2.64823571,21.42651636,1.95021233,-0.61925031,-0.66005831 > NCC=CCc1ccc(S(N)(=O)=O)cc1 > 3.03518e+07 > /data/dnb02/galaxy_db/job_working_directory/007/402/7402789/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.4917 > -16.961 > 1 > -3.14391 > 0 > 5 > -16.6717 > -1.13073 > 0.321199 > -1.09909 > 5.21573 > 0 > 0 > 0 > 0 > 0.870742 > -1.56357 > 0.0214132 > > 0 > -5.85197 > 0 > 1.90536 > -1.76292 > -0.810722 > -0.390131 > 15 > -1.49945 > receptor > 0.994159 > 0.27189669377513032 > 0.037659811902827592 > 0.506133575647433 > dataset_14281034.dat > 14 > 1.4496301186915912 > 0.10703581159687461 > 2.7922244257863076 $$$$ N/C(=N/O)C1CCCCN1Cc1ccsc1__fg4sw2i1rcy1q OpenBabel03232010373D 16 17 0 0 0 0 0 0 0 0999 V2000 8.3179 -0.4905 18.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 -0.1033 18.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 0.2563 17.6632 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0343 0.8519 17.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -0.0439 20.1553 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6362 0.9082 20.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 1.0966 22.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3825 -0.2388 23.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -1.2105 22.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5872 -1.3854 20.9505 N 0 3 1 0 0 0 0 0 0 0 0 0 5.5160 -2.3606 20.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 -3.7262 21.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -4.9127 20.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 -6.0444 21.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9726 -5.6928 22.6581 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 -4.0247 22.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 2 3 1 10 1 M END > -74.73750943,81.02839182,-65.29728042 > 57.43449311,-95.16810379,173.96783545,-99.13811872,6.26080370,-1.91055370 20.74720059,0.80084514,-1.22249477,-1.18337430 > N/C(=N/O)C1CCCCN1Cc1ccsc1 > 4.47349e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395461/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8779 > -17.728 > 1 > -2.24052 > 0 > 3 > -18.5102 > -1.108 > -0.0835563 > -1.21738 > 4.03128 > 0 > 0 > 0 > 0 > 0.525131 > -2.14606 > -0.00522227 > > 0 > -2.06637 > 0 > 3.14772 > -0.924461 > 0.169071 > -1.34242 > -0.129148 > 16 > -1.24237 > receptor > 0.998485 > 0.31423100593765163 > 0.036447326239690638 > 0.59201468563561266 > dataset_14281034.dat > 14 > 1.6945254187535643 > 0.33377785643977176 > 3.0552729810673576 $$$$ C=C(CC)CNC(=N)NCc1ccccc1__0qjmy8e6vq3im OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 12.6080 6.9896 26.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8238 6.2409 25.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3504 6.5589 25.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4211 5.5234 26.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4009 5.1021 24.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1930 5.3581 23.3939 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6848 4.5890 22.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8752 5.1689 21.2014 N 0 3 0 0 0 0 0 0 0 0 0 0 13.0161 3.2921 22.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4483 2.3152 23.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6089 0.9583 22.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 0.1930 22.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6458 -1.0682 21.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9207 -1.5772 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0446 -0.8317 22.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8929 0.4293 22.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 8 1 M END > -75.48682075,-71.73983530,-65.48636147 > -111.57962548,-119.19908672,174.35290370,154.07777706,-116.62894011,12.25838345 3.18437425,23.43210098,1.87980680,0.88368177,0.20150986 > C=C(CC)CNC(=N)NCc1ccccc1 > 4.12206e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395954/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -13.555 > -13.9007 > 1 > -0.479459 > 0 > 5 > -22.6706 > -0.868795 > 0.59681 > -0.277501 > 5.68547 > 0 > 0 > 0 > 0 > 0.735561 > -1.33802 > 0.0373007 > > 0 > -0.251087 > 0 > 1.96282 > -0.936794 > 0.446484 > -0.279817 > -0.0156929 > 16 > -0.847187 > receptor > 0.997763 > 0.44974723919204529 > 0.25496726961107175 > 0.64452720877301883 > dataset_14281034.dat > 2 > 3.1332286592497267 > 1.0522418585931248 > 5.2142154599063284 $$$$ CN1CCCc2cc(C(N)=NN)ccc21__s2t88ipqqu3sf OpenBabel03232010373D 15 16 0 0 0 0 0 0 0 0999 V2000 10.3858 -1.3961 24.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6088 -1.0496 23.5488 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 -2.0084 22.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5105 -1.7998 22.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7146 -0.3879 21.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0834 0.6382 22.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5427 1.9694 22.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9602 2.9922 23.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4262 4.3995 23.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2713 5.1975 24.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0099 4.8132 22.0463 N 0 3 0 0 0 0 0 0 0 0 0 0 14.5699 6.0867 21.9742 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8922 2.6344 24.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4499 1.3074 24.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0237 0.2771 23.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 11 1 M END > -74.16893434,176.19793265,177.98006291 > -152.88558176,41.89438347,12.78519060,1.63737252,23.04408875,1.95903200,-0.76485806 -2.90023274 > CN1CCCc2cc(C(N)=NN)ccc21 > 3.99303e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395643/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.5706 > -18.9277 > 1 > -1.8109 > 0.173446 > 2 > -21.0379 > -1.26185 > -0.292107 > -0.814543 > 4.41399 > 0 > 0 > 0 > 0 > 0.115165 > -0.498033 > -0.0194738 > > 0 > -3.3507 > 0 > 1.08073 > -0.923205 > -0.752174 > -0.22338 > 15 > -1.5047 > receptor > 0.995684 > 0.48437610983637391 > 0.34093905619079462 > 0.62781316348195326 > dataset_14281034.dat > 5 > 3.6207871930640287 > 1.0195166874943755 > 6.222057698633682 $$$$ CC(C)C(C)(C)N=C(N)NCc1ccccc1__ak1aq284vrm23 OpenBabel03232010373D 17 17 0 0 0 0 0 0 0 0999 V2000 9.5987 5.6550 26.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3545 4.7818 25.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5228 3.5165 24.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7665 5.5562 23.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5311 6.1812 23.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7923 6.6448 24.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4352 4.5911 22.9643 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6196 3.9410 23.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4090 4.1320 24.1688 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 3.0601 22.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9690 1.9813 22.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2924 0.6484 22.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8076 -0.4829 21.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1565 -1.7137 21.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0051 -1.8360 22.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5073 -0.7310 23.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1449 0.5065 23.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -73.88692290,77.74321049,-64.65079999 > -56.29243849,-66.17921179,103.99776231,136.46908739,11.84426174,2.85155919 23.46496429,1.98648519,0.56211097,0.09935705 > CC(C)C(C)(C)N=C(N)NCc1ccccc1 > 2.78922e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396012/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.4609 > -16.2406 > 1 > -2.10088 > 0.0100853 > 4 > -18.548 > -0.95533 > 0.852362 > 0.969648 > 5.20504 > 0 > 0 > 0 > 0 > 0.367538 > 3.60066 > 0.0501389 > > 0 > -2.07269 > 0 > 2.4882 > -0.910025 > 0.21621 > -1.30376 > -0.121923 > 17 > -1.02711 > receptor > 0.995050 > 0.47739671358619684 > 0.16536337535892218 > 0.78943005181347148 > dataset_14281034.dat > 2 > 3.638879905030481 > 1.101696852658276 > 6.1760629574026868 $$$$ CC(C)(COc1ccccc1)C(N)=NO__ljlhln7m6m12z OpenBabel03232010373D 15 15 0 0 0 0 0 0 0 0999 V2000 10.1459 3.9751 23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 4.0840 23.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4732 4.7692 25.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1390 2.6468 23.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5023 2.1439 22.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7093 0.7932 22.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5515 0.0092 22.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6386 -1.3787 22.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8825 -1.9875 22.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0381 -1.2082 22.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9527 0.1834 22.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5021 4.9054 22.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9835 5.7033 21.8397 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8034 4.7740 23.0038 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7957 5.4596 22.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -74.88988866,175.25059580,-64.26348756 > 75.74255393,17.06304070,-164.72832426,75.39180220,96.08104955,12.53048332 2.48513891,22.80144497,1.61803745,0.32993502,0.10594571 > CC(C)(COc1ccccc1)C(N)=NO > 2.57254e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395958/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.4002 > -11.1333 > 1 > -1.74876 > 0.101712 > 4 > -15.0961 > -0.742219 > -1.0688 > 0.669333 > 6.67009 > 0.075511 > -0.562776 > 0 > 0 > -1.6602 > 3.27736 > -0.0712532 > > 0 > -3.19807 > 0 > 1.28279 > -0.935377 > -0.659188 > -0.213205 > 15 > -1.02668 > receptor > 0.999708 > 0.41678597101063941 > 0.10159362223808095 > 0.73197831978319783 > dataset_14281034.dat > 13 > 3.1678365614539881 > 0.78482717728775575 > 5.5508459456202202 $$$$ CC(C)(O)C(N)c1ccc(S(N)(=O)=O)cc1__rgt5bkdcvn09k OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5856 5.1156 25.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1287 5.7663 23.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6538 6.1830 23.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9223 6.9870 23.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4854 4.9434 22.4196 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9102 5.3087 22.0867 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3052 3.4463 22.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0749 2.8332 22.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9337 1.4523 22.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0336 0.6563 22.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7627 -1.1236 22.5154 S 0 0 0 0 0 0 0 0 0 0 0 0 10.4689 -1.4072 21.6429 N 0 5 0 0 0 0 0 0 0 0 0 0 12.9952 -1.6680 21.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5953 -1.2858 23.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2820 1.2176 22.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4182 2.6072 22.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 2 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 12 -1 M END > -74.22709098,176.80349165,179.44316850 > -54.82771732,-83.35455723,-75.90765065,82.56378652,24.28408989,76.03340868 12.15535321,2.30848705,22.80239563,1.46485780,0.31767547,0.17602597 > CC(C)(O)C(N)c1ccc(S(N)(=O)=O)cc1 > 2.01057e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395741/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.7987 > -16.4435 > 1 > -1.87536 > 0 > 4 > -19.4673 > -1.02772 > 1.9957 > 1.06428 > 3.96894 > 0.309372 > -0.309372 > 0 > 0 > 0.411695 > -0.346165 > 0.124731 > > 0 > -3.35089 > 0 > 1.04903 > -0.924005 > -0.733784 > -0.20943 > 16 > -1.11242 > receptor > 0.997923 > 0.41773246337674103 > 0.17294128449463311 > 0.66252364225884897 > dataset_14281034.dat > 13 > 3.1973227190814275 > 0.64086830328603006 > 5.7537771348768256 $$$$ NCC[C@@H](O)c1ccccc1S(N)(=O)=O__l1zqfzmksff2x OpenBabel03232010373D 15 15 0 0 0 0 0 0 0 0999 V2000 6.8482 -6.2877 21.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9272 -4.8946 21.2144 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -4.7796 19.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -4.9648 22.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1036 -3.6175 21.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2308 -4.0902 22.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1944 -3.2105 22.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 -1.8480 22.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 -1.3705 21.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 -2.2370 21.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8481 -1.6115 20.5502 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8690 -2.1959 19.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -0.0904 20.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 0.4780 19.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 -0.0051 18.0292 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 6 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 15 1 M END > -74.50226646,175.86165711,-64.04035265 > 53.65298695,-17.74510646,176.42102137,66.78962529,-55.67799339,-68.15688893 45.09916079,6.48613318,-2.92256720,20.91804325,1.24109548,0.69113808,2.86076829 > NCC[C@@H](O)c1ccccc1S(N)(=O)=O > 2.34193e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395716/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.3479 > -7.39292 > 1 > 0 > 0 > 5 > -17.7929 > -0.492861 > -5.76264 > -7.66196 > 10.8278 > -0.85239 > -0.677607 > 0 > 0 > 0.966466 > -0.650279 > -0.384176 > > 0 > -3.19236 > 0 > 1.19665 > -0.928906 > -0.632406 > -0.212824 > 15 > -1.08986 > receptor > 0.991846 > 0.30135012141839479 > 0.15212553019311142 > 0.45057471264367821 > dataset_14281034.dat > 3 > 1.6586845534309906 > 0.35074695823679602 > 2.9666221486251851 $$$$ Cc1ccncc1CN=C(N)N__4kubs367nzgqs OpenBabel03232010373D 12 12 0 0 0 0 0 0 0 0999 V2000 11.1647 1.3338 24.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8525 0.2249 23.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -1.0360 23.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8112 -2.0778 22.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9664 -1.8753 22.0645 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5969 -0.6885 22.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0603 0.4103 22.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7824 1.7449 22.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8547 2.8154 22.3044 N 0 3 0 0 0 0 0 0 0 0 0 0 12.9859 4.1029 22.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9771 4.5129 23.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0902 5.0089 22.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 M CHG 2 5 1 9 1 M END > -66.70503729,178.66036657,71.04619136 > -49.10725175,149.81060105,12.62465072,1.31602717,22.84020574,1.70360539,-0.47777176 -3.05878419 > Cc1ccncc1CN=C(N)N > 4.42188e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395845/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.6556 > -17.9812 > 1 > -2.15297 > 0 > 2 > -18.0611 > -1.49843 > 0.227712 > 0.14021 > 3.17629 > 0 > 0 > 0 > 0 > 0.157607 > -0.764618 > 0.018976 > > 0 > -2.9021 > 0 > 0.858169 > -0.780623 > -0.677067 > -0.241842 > 12 > -1.7213 > receptor > 0.991323 > 0.41500654337571874 > 0.18650416928980332 > 0.64350891746163419 > dataset_14281034.dat > 2 > 3.504265481912185 > 1.1884298371650432 > 5.8201011266593259 $$$$ CC(/C(N)=N/O)c1ccccc1__4r2oe3zougl50 OpenBabel03232010373D 12 12 0 0 0 0 0 0 0 0999 V2000 10.9454 3.5749 24.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8309 3.4663 22.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8474 4.5949 22.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9205 4.5503 23.5348 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6054 5.5630 21.8765 N 0 3 0 0 0 0 0 0 0 0 0 0 13.4671 6.6448 21.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4087 2.0616 22.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7911 1.8901 22.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3377 0.6119 22.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5144 -0.5091 22.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1424 -0.3559 22.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5887 0.9199 22.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 5 1 M END > -73.92170494,77.93559297,62.65641026 > 76.66912559,-128.34626983,74.24905868,12.80339566,2.91183054,22.68332462 1.54619681,0.33760003,-0.04008442 > CC(/C(N)=N/O)c1ccccc1 > 3.27418e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395957/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.2573 > -15.7047 > 1 > -2.20104 > 0.0239987 > 2 > -15.7412 > -1.30873 > -1.35559 > -2.60844 > 4.802 > 0 > 0 > 0 > 0 > -0.0513709 > 0.156783 > -0.112966 > > 0 > -2.19694 > 0 > 2.44992 > -0.910624 > 0.213426 > -1.39291 > -0.183079 > 12 > -1.60477 > receptor > 0.999952 > 0.37115440562132901 > 0.10594517487902164 > 0.63636363636363635 > dataset_14281034.dat > 13 > 2.4276284935171031 > 0.52081738950901013 > 4.3344395975251953 $$$$ CCNc1ccc(/C(N)=N/O)cn1__dc2uit21gsix8 OpenBabel03232010373D 13 13 0 0 0 0 0 0 0 0999 V2000 9.9578 -3.2611 23.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4087 -1.8180 23.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2520 -1.4765 22.6540 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6372 -0.0835 22.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7425 0.8821 22.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1404 2.2303 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4138 2.5926 22.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8905 4.0005 22.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9967 4.2745 23.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1592 4.9303 22.1021 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5067 6.2814 22.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2151 1.5385 23.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8513 0.2280 23.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 2 3 1 10 1 M END > -74.31185174,174.76035607,179.65437108 > 174.95803494,-78.91110058,167.87444185,-70.19612284,11.94335874,1.60619767 22.80515070,1.88626674,0.36440339,2.91363173 > CCNc1ccc(/C(N)=N/O)cn1 > 1.57434e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395545/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.6654 > -15.3872 > 1 > -2.63384 > 0 > 3 > -14.8321 > -1.18363 > -3.90621 > -6.95413 > 8.65378 > 0 > 0 > 0 > 0 > -0.429146 > 0.494917 > -0.300478 > > 0 > -3.37199 > 0 > 1.14223 > -0.925564 > -0.796189 > -0.259384 > 13 > -1.74349 > receptor > 0.999703 > 0.31158401385366424 > 0.11735407421895641 > 0.5058139534883721 > dataset_14281034.dat > 2 > 2.8731481076468603 > 0.37527889596891817 > 5.3710173193248014 $$$$ N=C(NCCc1cccnc1)NCc1ccccc1__z0w9vfqicyc8z OpenBabel03232010373D 19 20 0 0 0 0 0 0 0 0999 V2000 14.1256 4.7689 21.9772 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3655 4.5620 23.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0641 5.6344 23.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 5.5294 25.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7118 6.8682 25.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4890 6.7073 27.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5432 6.7878 28.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 6.6643 29.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9784 6.4735 30.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9358 6.4021 29.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2092 6.5125 27.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9386 3.3312 23.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5169 2.0676 22.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6504 0.8926 23.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9263 0.8783 24.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0891 -0.1923 24.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 -1.2514 23.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6474 -1.2410 22.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4962 -0.1756 22.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 1 1 M END > -75.37786433,174.97182750,-179.30770694 > 164.34225661,-169.70248992,106.21479240,-168.60259715,-35.42760320,12.47316339 3.79525846,25.25318082,-1.61729787,1.10963230,0.73888267 > N=C(NCCc1cccnc1)NCc1ccccc1 > 1.68739e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395411/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.1263 > -15.0203 > 1 > -1.09883 > 0.15256 > 5 > -22.447 > -0.790541 > 1.26357 > 0.406677 > 6.18763 > 0 > 0 > 0 > 0 > 1.06023 > -1.41391 > 0.0665035 > > 0 > -3.36956 > 0 > 1.27446 > -0.943352 > -0.799397 > -0.177345 > 19 > -0.901383 > receptor > 0.998454 > 0.40945362994721463 > 0.25971173843475681 > 0.55919552145967244 > dataset_14281034.dat > 2 > 3.5363762791168893 > 1.7890165475800701 > 5.2837360106537075 $$$$ CC(Cc1ccccc1)C(O)CN__gm8mn05rek6c4 OpenBabel03232010373D 13 13 0 0 0 0 0 0 0 0999 V2000 10.7329 3.7401 24.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9253 2.8676 24.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5162 1.3703 24.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2883 0.3952 23.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6548 0.4977 22.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2864 -0.4048 22.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5586 -1.4242 21.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2011 -1.5515 21.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5708 -0.6481 22.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6297 3.3409 22.7931 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7809 3.2926 21.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1357 4.7960 22.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9799 5.3459 21.4585 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -74.57730166,174.77199859,-64.02726547 > 156.54782778,-63.42484036,31.83042720,-58.17225786,-145.59035551,68.77875361 12.45461502,1.82475325,22.67603116,1.74502738,0.84650847,-0.01952216 > CC(Cc1ccccc1)C(O)CN > 1.55755e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395984/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.0755 > -11.5764 > 1 > -0.922443 > 0.427258 > 4 > -19.9764 > -0.890491 > -0.299448 > -2.68918 > 8.76511 > 0.247701 > -0.247701 > 0 > 0 > 0.202959 > 0.363204 > -0.0230345 > > 0 > -3.1997 > 0 > 1.25513 > -0.930051 > -0.665096 > -0.246131 > 13 > -1.15966 > receptor > 0.995662 > 0.44423550691798075 > 0.24910975294836302 > 0.63936126088759848 > dataset_14281034.dat > 2 > 3.4359805705464765 > 1.2479013345262104 > 5.6240598065667422 $$$$ CC(N)C(O)Cc1ccccc1S(N)(=O)=O__0v3h1lir7l6b4 OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 10.9640 4.4288 23.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9406 3.9024 22.4381 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4273 5.1048 21.6767 N 0 3 0 0 0 0 0 0 0 0 0 0 13.1992 3.2236 23.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8442 4.2448 23.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8568 1.9384 23.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8364 0.6409 23.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9416 0.3447 22.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0478 -0.8691 21.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0599 -1.8339 21.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9517 -1.5764 22.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8287 -0.3475 23.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3622 -0.0621 24.1120 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4383 1.0157 23.2288 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6178 -1.2966 24.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7830 0.6222 25.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 1 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 1 3 1 M END > -73.22971509,176.09015987,-66.24440718 > 62.84772557,-60.31372886,-174.08557571,89.13480722,50.03882417,73.30402556 -58.48030058,11.89120094,1.23292035,23.18792349,1.26895594,0.50677359,0.06347497 > CC(N)C(O)Cc1ccccc1S(N)(=O)=O > 3.81854e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395705/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.6828 > -13.4554 > 1 > -1.42369 > 0.017769 > 5 > -19.1037 > -0.84096 > -2.05226 > -3.85291 > 8.79585 > 0.0621879 > -0.107427 > 0 > 0 > -0.337243 > -0.35339 > -0.128266 > > 0 > -3.17517 > 0 > 1.13899 > -0.906939 > -0.661073 > -0.198448 > 16 > -1.16767 > receptor > 0.994809 > 0.47748653911546968 > 0.22177805748405133 > 0.73319502074688803 > dataset_14281034.dat > 2 > 4.2590172378003279 > 1.4601179766297172 > 7.057916498970938 $$$$ C[C@H](N)C(O)c1ccccc1S(N)(=O)=O__e8iwegwtipi0j OpenBabel03232010373D 15 15 0 0 0 0 0 0 0 0999 V2000 2.2907 1.7767 20.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 2.5313 19.6746 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5975 3.2188 18.5432 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4666 1.7014 19.0545 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9850 2.5352 17.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5426 1.3018 20.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 1.6095 21.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 1.2625 22.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 0.5976 22.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 0.2634 20.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 0.6073 19.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 0.0870 18.0524 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -1.0261 17.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 1.1821 17.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 -0.6252 18.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 6 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 M CHG 1 3 1 M END > -76.18997938,76.51580982,-179.79838375 > 161.28372279,-84.19043975,-71.16717881,5.34830419,-65.08073689,53.15440650 5.74877672,1.06819401,19.29700865,-2.92248756,0.51977077,-1.64532376 > C[C@H](N)C(O)c1ccccc1S(N)(=O)=O > 1.33555e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395806/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.6762 > -16.1638 > 1 > -2.86707 > 0.138142 > 4 > -16.5064 > -1.07758 > 0.720254 > -4.20012 > 9.0636 > 0.12395 > -0.12395 > 0 > 0 > 2.39889 > -1.6488 > 0.048017 > > 0 > -2.23265 > 0 > 2.51106 > -0.948019 > 0.234035 > -1.43509 > -0.148844 > 15 > -1.17841 > receptor > 0.993993 > 0.46508665041236302 > 0.096539396406331121 > 0.83363390441839491 > dataset_14281034.dat > 14 > 2.0701742177839177 > 0.67633074825305228 > 3.4640176873147834 $$$$ CC(CC(=N)N)N(C)CCc1ccccc1__io6ailyndzy8f OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 11.4122 6.0030 24.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4164 4.8154 23.6669 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8594 4.3828 23.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3717 4.7321 21.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3074 5.6514 21.8739 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8059 4.1800 20.9276 N 0 3 0 0 0 0 0 0 0 0 0 0 10.5912 3.6424 24.2945 N 0 3 1 0 0 0 0 0 0 0 0 0 9.0821 3.9496 24.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7618 2.2400 23.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9867 1.4706 24.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4332 0.4225 23.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6980 0.4990 22.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1186 -0.5041 21.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2853 -1.5851 21.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0271 -1.6637 22.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6015 -0.6669 22.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 7 1 M END > -74.14959630,174.16520363,66.00925137 > -106.35256978,72.43154008,110.20960487,82.93806413,-156.78079838,116.76766274 12.21072910,2.48144332,22.92586326,1.76964242,0.63598766,0.08513422 > CC(CC(=N)N)N(C)CCc1ccccc1 > 3.46711e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395962/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.2595 > -15.8301 > 1 > -1.0542 > 0 > 6 > -23.6458 > -0.989382 > 1.88259 > 7.02139 > 2.99982 > 0 > 0 > 0 > 0 > -1.62811 > 2.00907 > 0.117662 > > 0 > -3.31202 > 0 > 1.32932 > -0.922562 > -0.839968 > -0.207001 > 16 > -1.07872 > receptor > 0.992183 > 0.48487855059518664 > 0.22209161042465433 > 0.74766549076571898 > dataset_14281034.dat > 2 > 3.6358892147238162 > 1.0876350189583528 > 6.1841434104892805 $$$$ CC(CC(C)(C)C)NC(=N)NCc1ccccc1__grp2ydwxrt7g3 OpenBabel03232010373D 18 18 0 0 0 0 0 0 0 0999 V2000 10.5735 6.4770 23.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3577 4.9654 23.9729 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8816 4.5403 23.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4896 3.0354 23.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1815 2.2222 22.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9531 2.4347 25.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 2.8671 23.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 4.3633 22.8927 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4382 3.8456 23.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1938 4.1856 24.1032 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8724 2.9528 22.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8855 1.9345 22.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2627 0.5786 22.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0827 0.3889 23.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4912 -0.8737 23.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0619 -1.9475 22.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2209 -1.7667 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8226 -0.5077 21.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 10 1 M END > -74.50345407,77.81921533,-179.62662247 > -179.93962129,95.93969782,-61.39149490,107.24676746,-45.80613469,11.23163423 2.30051069,23.18264427,-2.18571802,-0.20990334,-3.00396062 > CC(CC(C)(C)C)NC(=N)NCc1ccccc1 > 2.59589e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396016/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.66 > -14.8611 > 1 > -2.10565 > 0.000744312 > 5 > -18.1056 > -0.825619 > -1.55204 > 0.445667 > 5.06962 > 0 > 0 > 0 > 0 > -1.77487 > -0.217624 > -0.0862242 > > 0 > -2.24684 > 0 > 2.47267 > -0.920533 > 0.21511 > -1.42891 > -0.124825 > 18 > -1.03667 > receptor > 0.998173 > 0.4618031362750718 > 0.14794796858995282 > 0.77565830396019075 > dataset_14281034.dat > 2 > 3.8557390660196766 > 1.0575351492494391 > 6.6539429827899141 $$$$ CSCCCNC(N)=NCc1ccccc1__wgrit91essx6w OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 9.7694 7.5362 30.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3639 6.9628 29.6492 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 7.1185 27.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1283 6.5078 27.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8994 6.5461 25.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9079 5.7950 24.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6978 5.2445 23.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6960 5.6725 22.7384 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5138 4.2479 23.1207 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3466 3.4417 21.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9921 2.0389 22.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0056 1.0879 22.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6856 -0.2196 22.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3541 -0.5873 23.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3415 0.3505 22.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6571 1.6577 22.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 9 1 M END > -74.47066425,174.40040253,-178.91229482 > -171.67426604,177.81479327,-172.56081898,153.75122053,-111.57499557,-90.72163324 12.18408181,4.30684599,24.98393923,2.28284355,1.25727382,0.14168252 > CSCCCNC(N)=NCc1ccccc1 > 1.8201e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395978/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.6008 > -15.9434 > 1 > -2.32375 > 0 > 6 > -19.4426 > -0.99646 > -1.28731 > 0.805721 > 4.54652 > 0 > 0 > 0 > 0 > -1.69017 > 0.350102 > -0.0804566 > > 0 > -3.37017 > 0 > 1.18672 > -0.928121 > -0.807926 > -0.210636 > 16 > -1.28755 > receptor > 0.997873 > 0.32475769880593719 > 0.12084638498508904 > 0.52866901262678534 > dataset_14281034.dat > 2 > 2.4338661249898457 > 0.46196382020072724 > 4.4057684297789637 $$$$ C=CCC(CC)NC(N)=NCc1ccccc1__020fskp2w84bz OpenBabel03232010373D 17 17 0 0 0 0 0 0 0 0999 V2000 7.2129 7.4110 21.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 6.3362 21.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9667 5.6174 23.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 5.4743 23.8612 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3549 4.6983 25.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9269 3.2399 25.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3057 4.8212 22.8902 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5170 4.3030 23.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1654 4.6915 24.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0437 3.3898 22.3525 N 0 3 0 0 0 0 0 0 0 0 0 0 13.3081 2.6769 22.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0889 1.1873 22.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8448 0.6217 22.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6547 -0.7635 22.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6948 -1.5964 22.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9282 -1.0486 22.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1257 0.3337 22.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 10 1 M END > -77.30583140,172.60952898,-65.65054753 > -126.26346868,-178.34492917,65.57647645,-165.44623755,121.70703586,-23.82103562 10.98814595,3.10374530,23.04499976,-2.25648249,-0.31274249,2.99763159 > C=CCC(CC)NC(N)=NCc1ccccc1 > 3.83452e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396009/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.4862 > -12.5458 > 1 > -1.18633 > 0 > 6 > -19.9123 > -0.737991 > 1.22672 > -0.347622 > 6.00497 > 0 > 0 > 0 > 0 > 1.40053 > -1.39146 > 0.0721601 > > 0 > -3.16711 > 0 > 1.84317 > -0.971934 > -0.784113 > -0.1863 > 17 > -0.852131 > receptor > 0.995532 > 0.47373068113544753 > 0.14951708312564213 > 0.7979442791452529 > dataset_14281034.dat > 13 > 3.2907671093520907 > 0.92154115009761739 > 5.6599930686065658 $$$$ C#CC(N)C(C)(O)COCc1ccccc1__a6durhs0quv5u OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 12.8512 6.8396 25.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8050 6.5081 24.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 6.0982 22.9543 C 0 0 1 0 0 0 0 0 0 0 0 0 14.0612 6.1979 22.3466 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1596 4.6529 22.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6631 4.5481 23.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3693 4.3573 21.3422 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9411 3.5993 23.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3941 2.3071 23.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0538 1.2473 23.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3155 -0.0008 23.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2681 -0.4949 24.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6180 -1.6811 24.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0094 -2.3821 22.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0409 -1.8979 22.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6937 -0.7140 22.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 4 1 M END > -76.68880081,-71.77736307,63.50990218 > -179.94383865,-77.83234377,71.59702364,-62.25728774,-178.15324490,178.99328419 177.97091182,-93.83876903,12.27649567,2.55528161,23.23338059,0.99079493,1.26218680 0.57774312 > C#CC(N)C(C)(O)COCc1ccccc1 > 1.55755e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395984/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -12.7786 > -11.0853 > 1 > -1.13755 > 0.0726734 > 6 > -18.981 > -0.692829 > -1.32301 > -6.03633 > 8.13473 > 0.73041 > -0.754923 > 0 > 0 > -0.788243 > 0.0634291 > -0.0826883 > > 0 > -0.37033 > 0 > 2.049 > -0.955764 > 0.445903 > -0.374746 > -0.0231456 > 16 > -0.798663 > receptor > 0.993378 > 0.39840480298028019 > 0.13593644229410062 > 0.66087316366645976 > dataset_14281034.dat > 2 > 3.7265225829348663 > 1.2928003521956659 > 6.1602448136740655 $$$$ Cc1ccncc1C/C(N)=N/O__r5f4mq2r76g5v OpenBabel03232010373D 12 12 0 0 0 0 0 0 0 0999 V2000 10.9655 1.0133 24.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4464 -0.0382 23.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6812 -1.2047 23.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0994 -2.1835 22.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2244 -2.0838 22.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9205 -0.9350 22.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5791 0.1234 23.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4181 1.3747 23.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7109 2.6784 22.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5857 2.7222 22.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2959 3.7520 23.3181 N 0 3 0 0 0 0 0 0 0 0 0 0 12.7168 5.0060 23.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 11 1 M END > -75.78529790,174.28740280,63.81439275 > -52.46043194,-28.48312324,95.03193576,12.14405908,1.00774428,23.09045291 1.83675970,-0.72682446,-2.93451082 > Cc1ccncc1C/C(N)=N/O > 2.22725e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395835/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.872 > -13.8001 > 1 > -1.75988 > 0.00984739 > 2 > -15.2658 > -1.15001 > -0.747303 > -1.35307 > 3.25431 > 0 > 0 > 0 > 0 > -0.0707654 > -1.15742 > -0.0622752 > > 0 > -3.32462 > 0 > 1.43495 > -0.949692 > -0.813139 > -0.277052 > 12 > -1.48934 > receptor > 0.999839 > 0.41109287069598305 > 0.20549842210241631 > 0.61668731928954978 > dataset_14281034.dat > 2 > 3.891492457215151 > 1.580958384487811 > 6.2020265299424926 $$$$ N/C(=N/O)C1CCN(Cc2ccsc2)CC1__lb1e9xfzhg6g4 OpenBabel03232010373D 16 17 0 0 0 0 0 0 0 0999 V2000 10.5708 2.1417 21.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8204 2.1611 22.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5821 3.2024 21.9915 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8873 3.3900 22.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3455 1.0398 23.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8049 -0.1545 22.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6275 -0.9521 21.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8212 -1.4802 22.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7106 -2.3337 22.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 -3.5019 23.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4484 -4.4914 23.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4457 -5.4349 24.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6838 -5.1579 25.2933 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2292 -3.7763 24.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2917 -0.4215 23.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3842 0.5242 24.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 3 1 M END > -74.59858041,174.03731617,-178.96058032 > 83.48387666,-82.06909382,142.89444942,178.22268264,10.84984816,-1.13444746 23.23569750,1.02901836,-0.69277452,-0.63983956 > N/C(=N/O)C1CCN(Cc2ccsc2)CC1 > 4.47022e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395459/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.1353 > -14.4769 > 1 > -1.0636 > 0 > 3 > -19.2606 > -0.904805 > -2.2882 > -2.20515 > 6.34116 > 0 > 0 > 0 > 0 > -1.18563 > -0.0194105 > -0.143013 > > 0 > -3.37023 > 0 > 1.223 > -0.930098 > -0.819401 > -0.21064 > 16 > -1.25846 > receptor > 0.996796 > 0.33267652667910463 > 0.0083040268510547379 > 0.65704902650715458 > dataset_14281034.dat > 1 > 3.5328766637167779 > 0.53937613939858631 > 6.5263771880349699 $$$$ C#CCC(CC)N=C(N)NCc1ccccc1__6jd99w3gsmf0f OpenBabel03232010373D 17 17 0 0 0 0 0 0 0 0999 V2000 8.9134 8.6268 25.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6470 7.5526 25.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5022 6.3005 25.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9766 6.7052 25.3241 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7238 7.2164 26.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3089 8.6187 27.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7313 5.5591 24.7373 N 0 3 0 0 0 0 0 0 0 0 0 0 12.6723 5.1650 23.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7861 5.7077 22.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5165 4.2025 23.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2472 3.3193 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9210 1.9328 22.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6021 1.5820 22.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2920 0.2819 23.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3044 -0.6697 23.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6194 -0.3295 22.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9224 0.9633 22.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 4 3 1 1 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -74.58014124,173.80150640,179.22415546 > -110.36678386,86.04466155,-74.22764867,79.83604397,-107.39527942,88.14974729 12.12390007,4.35443104,24.00848557,1.79098768,0.09412339,0.40723261 > C#CCC(CC)N=C(N)NCc1ccccc1 > 3.10338e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395953/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.9456 > -15.4378 > 1 > -1.74529 > 0 > 6 > -20.9038 > -0.908103 > 1.86298 > 3.48201 > 4.9242 > 0 > 0 > 0 > 0 > 0.121978 > -1.67459 > 0.109587 > > 0 > -3.3708 > 0 > 1.23198 > -0.92965 > -0.825974 > -0.198282 > 17 > -0.996798 > receptor > 0.995199 > 0.35796370106576475 > 0.13691454439615003 > 0.57901285773537947 > dataset_14281034.dat > 2 > 2.6345816493435041 > 0.55844838204653235 > 4.7107149166404758 $$$$ N/C(=N/O)c1ccncn1__mcp8uq1u7kjl1 OpenBabel03232010373D 10 10 0 0 0 0 0 0 0 0999 V2000 13.9724 4.3548 23.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6586 4.1799 23.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8812 5.2383 23.2182 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4934 5.1007 23.2491 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0699 2.8034 23.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8485 1.6363 23.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2217 0.4090 23.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8856 0.3630 24.0812 N 0 3 0 0 0 0 0 0 0 0 0 0 10.1394 1.4716 23.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7260 2.6640 23.7740 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 3 3 1 8 1 10 1 M END > -76.07214221,174.44945591,62.88885624 > -7.53757838,-111.33504148,11.76587094,2.91513792,23.64003921,-1.35530996 -0.00435312,2.97740967 > N/C(=N/O)c1ccncn1 > 2.09495e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395083/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0166 > -12.4646 > 1 > -2.48678 > 0 > 1 > -10.4096 > -1.24646 > -5.23156 > -7.19029 > 7.86569 > -0.622394 > -0.296721 > 0 > 0 > 0.479726 > -0.68799 > -0.523156 > > 0 > -3.32039 > 0 > 1.43577 > -0.954323 > -0.793576 > -0.332039 > 10 > -2.10166 > receptor > 0.994662 > 0.36539502461655943 > 0.22871622094610097 > 0.50207382828701785 > dataset_14281034.dat > 2 > 2.3074618440035755 > 0.64408212377966412 > 3.9708415642274866 $$$$ COC(=O)c1cccc([C@@H](N)[C@@H](C)O)c1__hnjqkfuc659h1 OpenBabel03232010373D 15 15 0 0 0 0 0 0 0 0999 V2000 9.9071 -3.3359 24.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8842 -2.3843 23.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 -1.1093 23.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7324 -0.6990 24.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7281 -0.2178 23.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8350 -0.7217 22.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8410 0.1393 22.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7558 1.5056 22.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6602 2.0357 23.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6620 3.4998 23.6528 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9527 4.1781 23.3172 N 0 3 0 0 0 0 0 0 0 0 0 0 11.5389 4.3546 23.0108 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1410 4.0062 23.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8685 5.7217 23.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6339 1.1635 23.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 M CHG 1 11 1 M END > -74.03059449,174.34001134,-63.54410241 > 2.55202034,-3.68741542,-6.21152322,58.69629438,66.86951427,175.33403051,11.81795489 1.27618783,23.43154943,1.83189213,-0.32698250,-3.14083046 > COC(=O)c1cccc([C@@H](N)[C@@H](C)O)c1 > 2.76669e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395669/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8623 > -13.1145 > 1 > -1.23104 > 0.00583894 > 4 > -18.3582 > -0.874302 > -3.55105 > -5.97904 > 7.26432 > 0.0277824 > -0.286522 > 0 > 0 > -0.655987 > 2.26239 > -0.236736 > > 0 > -3.19671 > 0 > 1.18965 > -0.920608 > -0.661469 > -0.213114 > 15 > -1.32415 > receptor > 0.992532 > 0.47245859555090819 > 0.19809888620065214 > 0.7468183049011643 > dataset_14281034.dat > 13 > 3.9845662496253755 > 1.3592554950281441 > 6.6098770042226063 $$$$ N=C(N)c1ccccc1S(N)(=O)=O__58askl4pg1yue OpenBabel03232010373D 13 13 0 0 0 0 0 0 0 0999 V2000 6.1557 -0.4116 17.5079 N 0 5 0 0 0 0 0 0 0 0 0 0 7.4618 0.3128 18.0258 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5927 -0.5670 18.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7849 1.5498 17.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 0.9456 19.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 0.7220 20.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 1.1166 22.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 1.7343 22.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 1.9791 21.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 1.5891 19.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 1.8824 18.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1808 2.2160 17.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 1.7486 19.0710 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 2 1 -1 13 1 M END > -73.55426003,172.93296919,178.53220340 > -71.31119949,133.46003667,-35.85942341,6.53800003,1.04677784,19.18166383 1.10497727,0.42238354,-1.75900549 > N=C(N)c1ccccc1S(N)(=O)=O > 3.99795e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395728/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.6368 > -13.8605 > 1 > -1.9712 > 0 > 3 > -15.5585 > -1.06619 > -1.41912 > -0.236841 > 6.38378 > -0.0809329 > -0.962332 > 0 > 0 > -1.02553 > -0.546349 > -0.109163 > > 0 > -3.3571 > 0 > 1.16478 > -0.911421 > -0.840656 > -0.258238 > 13 > -1.4336 > receptor > 0.992098 > 0.4672900346197677 > 0.17584991050937676 > 0.7587301587301587 > dataset_14281034.dat > 14 > 1.8302133501579601 > 0.43956799353097092 > 3.2208587067849495 $$$$ C#CC(C)(C)NC(N)=NCc1ccccc1__158jy5q05n6uf OpenBabel03232010373D 16 16 0 0 0 0 0 0 0 0999 V2000 8.8322 4.0056 25.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0524 4.9511 24.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3092 6.0534 23.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0457 6.1837 23.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 7.3587 24.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4801 5.7610 23.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6217 5.1424 23.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0291 5.1643 24.7073 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3422 4.4878 22.4895 N 0 3 0 0 0 0 0 0 0 0 0 0 13.5534 3.6989 22.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1813 2.2475 22.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0926 1.2557 22.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7529 -0.0969 22.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4900 -0.4735 22.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5799 0.4952 23.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9224 1.8492 23.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M CHG 1 9 1 M END > -75.53872690,173.54819283,178.62580795 > -172.30022110,-36.41529485,97.62275543,148.51940323,11.34628778,3.72104150 23.51602610,2.24749983,0.42025302,-0.06450943 > C#CC(C)(C)NC(N)=NCc1ccccc1 > 3.95944e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395983/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.042 > -12.994 > 1 > -1.12509 > 0 > 4 > -18.5687 > -0.812126 > -0.68341 > -0.594663 > 5.90559 > 0 > 0 > 0 > 0 > -0.386079 > -0.933953 > -0.0427131 > > 0 > -3.36461 > 0 > 1.38181 > -0.945292 > -0.841515 > -0.210288 > 16 > -1.06513 > receptor > 0.990522 > 0.44460139247430347 > 0.071591007413165278 > 0.81761177753544168 > dataset_14281034.dat > 13 > 2.7488766220130767 > 0.47368161866494346 > 5.0240716253612101 $$$$ O=C(NCO)c1ccccc1__xkmgd4xoou8jh OpenBabel03232010373D 11 11 0 0 0 0 0 0 0 0999 V2000 11.5956 3.7381 24.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5817 3.3410 23.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6413 4.1487 23.4134 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6368 4.8250 22.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8262 6.1837 22.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6869 1.9220 23.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6665 1.0268 23.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7591 -0.3129 23.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8740 -0.7620 22.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8996 0.1247 22.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8085 1.4657 22.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > -75.53719323,174.73691930,-64.28004898 > -90.24876574,-2.34502928,125.21393853,61.06399919,12.93534895,2.50105356 23.09050573,1.37014146,0.65781240,0.11770980 > O=C(NCO)c1ccccc1 > 4.01433e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395982/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.1287 > -12.9864 > 1 > -1.80973 > 0.213245 > 3 > -16.2995 > -1.18058 > -1.94383 > -2.88957 > 4.92636 > 0 > 0 > 0 > 0 > -0.499043 > -0.0203581 > -0.176712 > > 0 > -3.1985 > 0 > 1.3955 > -0.945874 > -0.680273 > -0.290773 > 11 > -1.64807 > receptor > 0.994901 > 0.36859331359399561 > 0.22329197766497183 > 0.51389464952301944 > dataset_14281034.dat > 2 > 2.6073637410380188 > 0.68976550619338961 > 4.5249619758826478 $$$$ CCCC(CC)N=C(N)NCc1ccccc1__m80a53rqp45fw OpenBabel03232010373D 17 17 0 0 0 0 0 0 0 0999 V2000 7.6120 7.6488 25.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 8.1466 24.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7490 7.0317 23.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1391 6.6276 24.1274 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0585 5.6446 25.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4533 4.2965 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9069 5.9948 23.0204 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1750 5.5306 23.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9300 5.7910 24.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6543 4.7784 22.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7532 3.8150 22.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2620 2.5209 22.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9084 1.3178 22.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4537 0.1086 23.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3635 0.0943 23.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7297 1.2878 24.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1760 2.4963 23.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 7 1 M END > -73.20736372,175.26822904,62.70839918 > -72.14819276,81.88281301,64.88791413,179.02389599,80.90022415,151.09053598 11.32052511,4.40297897,23.72001897,2.34676689,0.56556861,-0.21969512 > CCCC(CC)N=C(N)NCc1ccccc1 > 2.55656e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395997/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -13.0194 > -13.6305 > 1 > -1.39168 > 0 > 6 > -20.2988 > -0.801795 > 3.92606 > 4.50619 > 4.36093 > 0 > 0 > 0 > 0 > 1.67297 > -1.50073 > 0.230945 > > 0 > -3.31498 > 0 > 1.01605 > -0.906561 > -0.740696 > -0.194999 > 17 > -0.765849 > receptor > 0.994538 > 0.43005365922276806 > 0.083229954858286034 > 0.77687736358725012 > dataset_14281034.dat > 13 > 2.5629305894030945 > 0.51537140096549039 > 4.6104897778406988 $$$$ CC(C)(c1ccccc1)C(O)CN__refah2d5p4axj OpenBabel03232010373D 13 13 0 0 0 0 0 0 0 0999 V2000 11.7452 0.8560 24.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9257 1.3240 22.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5303 1.2128 22.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4557 2.7776 23.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0006 3.6922 23.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3941 5.0345 23.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2513 5.5009 22.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7274 4.6190 22.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3387 3.2744 22.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9511 0.3649 22.2941 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2764 0.3674 22.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5564 -1.1223 22.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7089 -1.8390 21.6042 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -74.19489200,174.62605433,-64.79429808 > -37.24739151,-62.00922981,-62.58951694,-177.07670460,60.93900632,12.71690245 1.84479907,22.81140359,1.52502061,-0.49734758,-3.00094834 > CC(C)(c1ccccc1)C(O)CN > 2.57254e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395958/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.6461 > -11.9958 > 1 > 0 > 0 > 3 > -20.3958 > -0.92275 > -2.45053 > -6.75236 > 8.0015 > 0.219565 > -0.219565 > 0 > 0 > 0.179131 > 2.5092 > -0.188502 > > 0 > -3.19983 > 0 > 1.24637 > -0.923531 > -0.68301 > -0.246141 > 13 > -1.35739 > receptor > 0.992680 > 0.44790853570310168 > 0.26350682669446546 > 0.63231024471173791 > dataset_14281034.dat > 2 > 3.0561386074144665 > 0.56274679840935093 > 5.5495304164195813 $$$$ NCC#Cc1cccc(S(N)(=O)=O)c1__px5cz5jc367ou OpenBabel03232010373D 14 14 0 0 0 0 0 0 0 0999 V2000 14.1823 -0.0566 22.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9321 0.6102 23.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2684 0.3927 24.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6928 1.9230 22.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5776 -0.4459 22.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7148 -0.0616 21.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6173 -0.8614 21.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3728 -2.0265 22.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2265 -2.3956 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9306 -3.5529 23.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6802 -4.5632 24.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3766 -5.8187 25.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5219 -6.1636 26.0616 N 0 3 0 0 0 0 0 0 0 0 0 0 11.3386 -1.6082 23.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -74.11181723,168.42829230,-65.07204109 > 49.79179534,-95.06966261,55.27836289,115.35062475,-73.25530963,11.36799904 -1.52622902,23.36604311,-1.04534181,0.55233184,2.49063898 > NCC#Cc1cccc(S(N)(=O)=O)c1 > 2.83304e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395734/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.6847 > -16.7672 > 1 > -1.78753 > 0.0577567 > 4 > -20.3784 > -1.19766 > -0.815544 > -1.63697 > 3.48675 > 0 > 0 > 0 > 0 > 0.00294338 > -1.21884 > -0.0582531 > > 0 > -3.102 > 0 > 1.74227 > -0.914057 > -0.865345 > -0.221572 > 14 > -1.47748 > receptor > 0.993876 > 0.38563955520733639 > 0.14222047925372913 > 0.62905863116094363 > dataset_14281034.dat > 1 > 3.2175724786535844 > 0.6415593703170035 > 5.7935855869901651 $$$$ CN1CCCc2cccc(CC(N)=NO)c21__t9e8w8m48snqz OpenBabel03232010383D 16 17 0 0 0 0 0 0 0 0999 V2000 13.9999 0.3858 22.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5651 -0.0096 22.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4632 -1.4981 22.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0537 -1.9810 22.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6218 -1.4369 24.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7583 0.0639 24.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 0.7728 24.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8992 2.1550 24.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7506 2.8383 24.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6338 2.1545 23.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4047 3.0336 22.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9394 4.3321 22.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0815 4.3600 23.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1910 5.4102 22.6125 N 0 3 0 0 0 0 0 0 0 0 0 0 12.5552 6.6242 23.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7050 0.7318 23.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -76.71612364,175.40748620,63.99440617 > 40.84902034,82.73418260,69.53209297,11.91630000,1.84207198,23.30454614,-1.82780385 0.56677960,0.09183454 > CN1CCCc2cccc(CC(N)=NO)c21 > 2.17113e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395639/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.4059 > -19.3033 > 1 > -2.54645 > 0.0226977 > 2 > -18.1588 > -1.20645 > 2.20946 > -1.38773 > 3.76527 > 1.125 > -1.125 > 0 > 0 > -0.921676 > -0.19129 > 0.138091 > > 0 > -3.31214 > 0 > 1.51817 > -0.964577 > -0.791664 > -0.207009 > 16 > -1.27537 > receptor > 0.999818 > 0.47372763076832752 > 0.24063707971847328 > 0.70681818181818179 > dataset_14281034.dat > 2 > 3.7849269520990321 > 0.83878485328382291 > 6.7310690509142415 $$$$ NC(=O)NC(/C(N)=N/O)c1ccccc1__22szig9m9gih5 OpenBabel03232010383D 15 15 0 0 0 0 0 0 0 0999 V2000 9.9394 2.4117 21.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8885 1.5970 21.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3081 1.5206 22.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5877 0.9808 20.6680 N 0 5 0 0 0 0 0 0 0 0 0 0 7.6175 -0.1236 20.8488 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0807 -0.5648 19.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8536 -0.3287 18.4605 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 -1.1765 19.4988 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3136 -1.6190 18.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3629 -1.2214 21.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6414 -2.1089 22.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 -3.0722 23.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6915 -3.1617 23.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4208 -2.2930 22.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7622 -1.3249 21.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 2 4 -1 8 1 M END > -69.02772615,174.62264576,-64.17983752 > 106.93035481,168.90312994,166.91195846,24.91688866,152.47611489,95.71752252 8.19525882,-0.64246889,21.10299764,-0.19284527,-0.84171481,-0.31283863 > NC(=O)NC(/C(N)=N/O)c1ccccc1 > 3.49824e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395979/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.5948 > -14.9751 > 1 > -2.98775 > 0 > 5 > -15.2167 > -0.99834 > -5.53432 > -5.54046 > 9.11797 > -0.237485 > -0.0384275 > 0 > 0 > -1.95664 > 1.47259 > -0.368954 > > 0 > -3.08535 > 0 > 0.664937 > -0.828462 > -0.601053 > -0.20569 > 15 > -1.57298 > receptor > 0.999584 > 0.28939836523314322 > 0.0012228847536394996 > 0.57757384571264692 > dataset_14281034.dat > 3 > 2.2501412627777611 > 0.25013886099385108 > 4.250143664561671 $$$$ NCC(O)CC=Cc1ccccc1__6d6nrkc711wcl OpenBabel03232010383D 13 13 0 0 0 0 0 0 0 0999 V2000 6.1909 -0.3420 17.2190 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5533 -0.5751 18.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 0.7660 19.3801 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0916 1.2495 19.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5882 0.6463 20.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0323 0.7537 21.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8504 -0.3011 21.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 -0.1736 21.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8170 1.0299 22.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1674 1.1187 22.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9858 -0.0013 22.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4508 -1.2137 22.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1017 -1.3023 21.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 1 1 M END > -80.53734055,173.73017317,64.22276752 > 84.97955842,50.68364801,-176.49538362,86.41497811,-92.97025062,12.66987211 8.84892894,0.14800082,20.69475377,-2.79696434,-0.42565091,0.84956128 > NCC(O)CC=Cc1ccccc1 > 1.60711e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395981/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.4398 > -14.242 > 1 > -2.45822 > 0 > 4 > -15.2841 > -1.09554 > -2.97318 > -4.27217 > 9.77496 > 0.0518029 > -0.212571 > 0 > 0 > -1.01323 > 0.658576 > -0.228706 > > 0 > -3.22462 > 0 > 2.21025 > -1.01632 > -0.87425 > -0.248048 > 13 > -1.57229 > receptor > 0.993553 > 0.41513939711139969 > 0.2536879251940668 > 0.57659086902873258 > dataset_14281034.dat > 16 > 3.7188162801986353 > 0.94617381420160518 > 6.4914587461956659 $$$$ NCC(F)(F)CNC(=O)c1ccc(S(N)(=O)=O)cc1__ut2qhyiz0ssfq OpenBabel03232010383D 19 19 0 0 0 0 0 0 0 0999 V2000 4.9663 -2.5592 19.1863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 -1.2361 18.5486 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 -1.6864 17.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -0.1576 18.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 -0.9468 19.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -1.5975 21.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9319 -1.3192 21.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9591 -0.3924 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9259 0.0292 22.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8478 -0.4452 23.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9924 0.7101 22.3408 N 0 5 0 0 0 0 0 0 0 0 0 0 11.8800 1.2307 23.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6717 2.4844 23.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2240 3.0638 24.1118 F 0 0 0 0 0 0 0 0 0 0 0 0 13.7162 2.1338 22.2072 F 0 0 0 0 0 0 0 0 0 0 0 0 11.8521 3.5611 22.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7041 4.7019 21.8630 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0269 0.2278 20.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 -0.0416 19.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M CHG 2 11 -1 17 1 M END > -75.07046776,78.54652793,-179.04696712 > 50.48504242,-11.61216196,0.68750755,174.63261387,-153.15364919,166.53555451 -176.59489600,176.54277766,9.19606424,0.39982878,21.11314845,3.07168944,-0.70290098 -0.89602034 > NCC(F)(F)CNC(=O)c1ccc(S(N)(=O)=O)cc1 > 1.80782e+07 > /data/dnb02/galaxy_db/job_working_directory/007/395/7395761/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.4786 > -11.3822 > 1 > -1.35158 > 0.0717104 > 7 > -19.5454 > -0.599063 > -6.84998 > -6.75282 > 11.3402 > 0 > 0 > 0 > 0 > -3.47357 > 2.72046 > -0.360525 > > 0 > -2.24639 > 0 > 2.66148 > -0.929987 > 0.204605 > -1.4382 > -0.118231 > 19 > -1.07782 > receptor > 0.992343 > 0.3063207797166605 > 0.011493783249676858 > 0.60114777618364412 > dataset_14281034.dat > 3 > 3.0563977134321241 > 0.17940905193461215 > 5.9333863749296354 $$$$ CC(COCc1ccccc1)CC(C)C(C)CN__rww2ygg9umbxj OpenBabel03232010383D 18 18 0 0 0 0 0 0 0 0999 V2000 5.0088 -1.8304 24.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3759 -1.4430 23.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4922 0.0964 23.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0368 0.6082 22.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 -0.0365 21.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2354 0.5905 19.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 0.5062 18.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7157 1.0286 17.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4687 1.6321 17.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 1.7118 18.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 1.1899 19.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -1.9965 24.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -3.4898 24.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3280 -3.7928 22.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0060 -3.9596 25.1834 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6146 -3.7178 26.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3897 -5.4269 24.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5310 -5.8491 25.7662 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 18 1 M END > -73.23995628,-176.61840779,50.71010046 > -89.77816791,77.66567213,-52.38891815,-175.74751173,153.81333596,61.22432737 56.60249730,173.79821048,-51.03857951,7.11889767,-1.45217350,22.31608842 1.05691751,-0.76355081,1.90762959 > CC(COCc1ccccc1)CC(C)C(C)CN > 3.57854e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397554/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.6565 > -10.1757 > 1 > -1.13066 > 0 > 8 > -19.7314 > -0.565314 > 2.82019 > 3.8733 > 1.98985 > 0 > 0 > 0 > 0 > 0.883538 > 2.19884 > 0.156677 > > 0 > -7.30107 > 0 > 1.36832 > -2.20141 > -0.500425 > -0.405615 > 18 > -0.814252 > receptor > 0.992524 > 0.41191799491662601 > 0.12120679672355114 > 0.70262919310970084 > dataset_14281034.dat > 14 > 2.4834564157724226 > 0.67331840323018999 > 4.2935944283146537 $$$$ CCCC(COC)NC(N)=NCc1ccccc1__v30vviyto8w0e OpenBabel03232010383D 18 18 0 0 0 0 0 0 0 0999 V2000 1.1712 5.9045 18.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 4.4321 18.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 4.1643 19.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 2.6798 19.9308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2733 1.7953 20.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 2.1595 21.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 1.3308 21.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 2.1898 18.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 1.7153 18.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4112 2.1541 19.9055 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 0.8316 18.0023 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3966 0.1826 18.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -0.8122 19.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 -0.7059 20.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4227 -1.6315 21.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -2.6732 21.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 -2.7840 20.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -1.8551 19.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -73.70042699,-178.82123153,51.68232707 > -177.30040987,-66.40181754,-64.44295028,118.34775700,-177.88753400,70.61332351 -122.60889625,3.89870350,1.16448081,19.66888862,-2.47628809,-0.41239585,2.58310091 > CCCC(COC)NC(N)=NCc1ccccc1 > 4.1528e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397489/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.9255 > -11.8551 > 1 > -1.16112 > 0 > 7 > -20.3073 > -0.658619 > 2.29102 > -0.727563 > 6.57535 > 0.55 > -0.55 > 0 > 0 > 0.784803 > -2.69859 > 0.127279 > > 0 > -7.36142 > 0 > 1.29454 > -2.17259 > -0.621881 > -0.408968 > 18 > -0.940307 > receptor > 0.991872 > 0.4722508517922519 > 0.125213736031552 > 0.81928796755295175 > dataset_14281034.dat > 14 > 1.5235081412761251 > 0.22247865158048055 > 2.8245376309717698 $$$$ C=CCCc1ccc(S(N)(=O)=O)cc1__hsrw0cjc9n25h OpenBabel03232010383D 14 14 0 0 0 0 0 0 0 0999 V2000 9.5682 -2.1875 24.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0487 -0.9825 24.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1778 0.2115 24.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3227 1.3285 23.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9088 0.9263 22.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7114 1.3854 21.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 1.0101 20.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2016 0.1923 19.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -0.2663 18.1129 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 -1.2112 18.2864 N 0 5 0 0 0 0 0 0 0 0 0 0 7.3867 1.0186 17.4927 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8898 -0.9301 17.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 -0.2614 20.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7575 0.1102 21.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 2 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 10 -1 M END > -74.15421571,179.59989425,52.33683534 > -113.10592031,62.54855788,106.55434810,-67.60902117,179.09199014,8.46041594 -0.02270423,20.74537631,-0.84810591,1.11938447,-2.24090131 > C=CCCc1ccc(S(N)(=O)=O)cc1 > 4.31623e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397125/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.1989 > -9.13423 > 1 > -1.33979 > 0.0244373 > 5 > -15.1011 > -0.652445 > -0.702691 > -0.0582023 > 2.10073 > 0 > 0 > 0 > 0 > -0.67359 > -0.503881 > -0.0501922 > > 0 > -7.36194 > 0 > 1.29545 > -2.14861 > -0.704399 > -0.525853 > 14 > -1.22849 > receptor > 0.990588 > 0.32874593273125957 > 0.070741076818985976 > 0.58675078864353314 > dataset_14281034.dat > 3 > 2.7956297448923477 > 0.6565799255648852 > 4.9346795642198096 $$$$ NCCC=Cc1ccc(S(N)(=O)=O)cc1__cnnm7a3uad9jb OpenBabel03232010383D 15 15 0 0 0 0 0 0 0 0999 V2000 8.3739 -0.7465 18.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 -0.3895 18.8200 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9678 0.9997 19.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 -0.9262 17.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 -1.3961 20.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -2.1409 20.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 -2.8649 21.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2128 -2.8665 22.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2651 -3.6203 23.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3829 -3.7744 24.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4522 -4.5523 25.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2423 -5.8508 25.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6985 -5.5570 25.6725 N 0 3 0 0 0 0 0 0 0 0 0 0 8.2955 -2.1102 22.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2144 -1.3827 21.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 13 1 M END > -73.68022704,178.67208689,50.74648094 > 52.58070648,-136.11049041,174.22806895,109.79984646,74.56244114,60.59814803 7.65342475,-2.29204921,21.61805468,-1.84091356,-0.00432089,2.16754303 > NCCC=Cc1ccc(S(N)(=O)=O)cc1 > 4.51816e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397189/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.5407 > -16.5756 > 1 > -2.63279 > 0.00290988 > 5 > -18.0386 > -1.10504 > -1.59955 > -3.54444 > 5.9119 > 0 > 0 > 0 > 0 > 0.172673 > -1.13432 > -0.106636 > > 0 > -7.36557 > 0 > 1.37215 > -2.16188 > -0.701246 > -0.491038 > 15 > -1.70271 > receptor > 0.993573 > 0.23923185272698452 > 0.053327589301519006 > 0.42513611615245006 > dataset_14281034.dat > 14 > 1.6448454254252267 > 0.18458764285863158 > 3.1051032079918217 $$$$ CC(CN)CN(C)c1ccc(S(N)(=O)=O)cc1__y9ksfbsf6r1yb OpenBabel03232010383D 17 17 0 0 0 0 0 0 0 0999 V2000 9.8705 4.5353 24.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7485 3.7134 23.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1547 4.2965 23.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1225 5.5539 22.5648 N 0 3 0 0 0 0 0 0 0 0 0 0 10.8308 2.2364 23.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 1.5503 23.7089 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0907 0.5934 24.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 1.2213 22.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.6859 21.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6062 1.2793 20.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4185 0.4088 19.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8746 -0.1456 18.2297 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5903 -1.1387 18.6408 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3182 0.9740 17.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8943 -0.9998 17.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6155 -0.0583 20.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9952 0.3585 21.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 2 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 4 1 M END > -73.45434897,-179.93048959,51.08786436 > -72.27462690,72.63570422,-168.76560955,-141.38244748,-121.45561446,-69.44141378 -167.93762783,9.19308905,1.43988385,21.19466898,0.69518839,0.98681244,1.71428861 > CC(CN)CN(C)c1ccc(S(N)(=O)=O)cc1 > 2.36489e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397183/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.0768 > -13.8608 > 1 > -1.58479 > 0 > 6 > -19.8725 > -0.815339 > -1.8522 > -0.464732 > 4.92194 > 0 > 0 > 0 > 0 > -1.61983 > -0.0928162 > -0.108953 > > 0 > -7.36382 > 0 > 1.30641 > -2.16623 > -0.651861 > -0.433166 > 17 > -1.35746 > receptor > 0.993112 > 0.30024092742163233 > 0.081461681932601809 > 0.51902017291066282 > dataset_14281034.dat > 3 > 2.9301011922804587 > 0.64623038020218015 > 5.2139720043587365 $$$$ C[C@@H](NC(=N)NCc1ccccc1)c1cccnc1__ao2lgw5qz8l04 OpenBabel03232010383D 19 20 0 0 0 0 0 0 0 0999 V2000 2.1059 3.6709 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 2.1675 19.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2032 1.5615 20.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 0.9615 19.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.2146 18.1954 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9616 0.0785 20.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 -0.2935 19.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1205 -1.1356 20.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4650 -0.8856 20.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 -1.7313 21.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -2.8395 22.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 -3.1067 21.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -2.2591 21.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 1.7540 20.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2613 0.8985 20.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.5180 21.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.0092 22.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.8445 23.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 2.1776 22.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 1 5 1 M END > -73.72055239,-179.04315624,51.17209940 > -95.94951044,123.91908949,171.16376395,-131.98297482,3.79599852,0.34109569 20.78796297,-2.87325882,-0.33893188,2.30667332 > C[C@@H](NC(=N)NCc1ccccc1)c1cccnc1 > 4.55953e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396749/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.3114 > -13.8464 > 1 > -0.905453 > 0 > 4 > -20.1679 > -0.72876 > -0.0999607 > -0.0974088 > 5.89613 > 0 > 0 > 0 > 0 > -0.0512563 > -1.20265 > -0.00526109 > > 0 > -7.36502 > 0 > 1.33647 > -2.18034 > -0.620108 > -0.387633 > 19 > -1.12165 > receptor > 0.990850 > 0.3858995885567546 > 0.10284313315746521 > 0.66895604395604402 > dataset_14281034.dat > 14 > 1.6691224036289574 > 0.2144358492165131 > 3.1238089580414017 $$$$ CC(C)NC(=N)Nc1cccc(S(N)(=O)=O)c1__7o63bha276jzm OpenBabel03232010383D 17 17 0 0 0 0 0 0 0 0999 V2000 6.0077 -6.4844 26.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9219 -6.0049 27.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -6.7647 28.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3401 -6.2143 27.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 -5.3352 26.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0978 -5.7978 25.5698 N 0 3 0 0 0 0 0 0 0 0 0 0 8.7431 -4.0192 26.2842 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0006 -3.1366 25.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0203 -3.6452 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2849 -2.7989 22.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 -1.4550 23.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6319 -0.9736 24.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1286 0.6975 24.6565 S 0 0 0 0 0 0 0 0 0 0 0 0 11.2851 0.9331 23.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0090 1.5537 24.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 0.7318 25.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3268 -1.8029 25.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 1 6 1 M END > -73.34824362,83.08342097,51.72675126 > 84.80689219,28.80101652,-35.14413310,-57.57690270,9.09018557,-2.68662033 25.30977414,-2.44383662,1.10691465,0.43781976 > CC(C)NC(=N)Nc1cccc(S(N)(=O)=O)c1 > 4.51816e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397189/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.7114 > -15.9192 > 1 > -2.16538 > 0 > 4 > -17.9569 > -0.936423 > -1.42942 > -2.38353 > 9.41219 > 0 > 0 > 0 > 0 > -0.237653 > -0.978451 > -0.0840834 > > 0 > -4.36276 > 0 > 3.524 > -1.57771 > 0.147271 > -1.49692 > -0.256633 > 17 > -1.27714 > receptor > 0.990507 > 0.3847420469527536 > 0.17056869260398877 > 0.59891540130151844 > dataset_14281034.dat > 15 > 2.5304795863602658 > 0.36101075645830172 > 4.6999484162622309 $$$$ CC(c1ccccc1)N(C)C(=N)N__rugy19qj2ejem OpenBabel03232010383D 13 13 0 0 0 0 0 0 0 0999 V2000 8.2009 0.3714 20.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -0.1568 19.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4052 -1.2969 20.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 -1.1970 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -2.2623 22.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -3.4411 22.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5456 -3.5620 20.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -2.4987 19.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.8600 19.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 1.3061 20.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 1.4466 18.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 1.1481 17.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 2.3668 17.9725 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M CHG 1 13 1 M END > -73.56085106,178.96371885,51.74491966 > 46.75933937,-80.51461263,5.98967254,-0.42066663,19.90360010,-1.80297490,-1.25410072 2.25432927 > CC(c1ccccc1)N(C)C(=N)N > 1.35646e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397558/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.5358 > -8.5044 > 1 > -0.895858 > 0 > 2 > -12.8585 > -0.654184 > -0.666674 > 0.159912 > 3.10711 > 0 > 0 > 0 > 0 > -0.74663 > 1.80566 > -0.0512826 > > 0 > -7.36476 > 0 > 1.27083 > -2.14389 > -0.710968 > -0.56652 > 13 > -1.27199 > receptor > 0.992354 > 0.38472675404019141 > 0.011082467356400959 > 0.75837104072398187 > dataset_14281034.dat > 14 > 1.5914917791880376 > 0.12682061695138136 > 3.0561629414246942 $$$$ NS(=O)(=O)OCc1ccccc1S(N)(=O)=O__qty5ltlk51r0b OpenBabel03232010383D 16 16 0 0 0 0 0 0 0 0999 V2000 5.6761 0.3477 17.1851 N 0 5 0 0 0 0 0 0 0 0 0 0 6.3550 -0.7030 18.1476 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6053 -1.9429 18.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7937 -0.8502 17.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 0.0507 19.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -0.6770 20.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 -1.8754 21.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -3.1342 21.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 -4.2756 21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7303 -4.1890 21.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3900 -2.9619 21.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.8076 21.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6250 -0.2726 21.4653 S 0 0 0 0 0 0 0 0 0 0 0 0 9.3686 -0.2171 19.9837 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6853 0.8178 21.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 -0.4146 22.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 M CHG 1 1 -1 M END > -67.37513867,179.06971215,50.84216894 > -176.20724181,125.64240474,65.31302625,-128.68080455,-93.88515100,-74.02912222 7.24770409,-1.16878109,20.23645490,-2.29318716,0.76851741,2.45660077 > NS(=O)(=O)OCc1ccccc1S(N)(=O)=O > 1.81931e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397246/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.77 > -11.957 > 1 > -1.44987 > 0 > 6 > -18.4275 > -0.747314 > -1.73205 > -0.282262 > 3.9864 > -0.784819 > -0.107758 > 0 > 0 > 1.07747 > -2.34537 > -0.108253 > > 0 > -7.08092 > 0 > 0.739819 > -2.00971 > -0.617828 > -0.442557 > 16 > -1.29812 > receptor > 0.991686 > 0.37267048857790136 > 0.14389170179348384 > 0.60144927536231885 > dataset_14281034.dat > 14 > 2.0254503392354826 > 0.32543853895466324 > 3.7254621395163019 $$$$ C[C@H](OCc1ccccc1)[C@@H](N)C(O)Cc1ccncc1__nav429cgrudvr OpenBabel03232010383D 21 22 0 0 0 0 0 0 0 0999 V2000 7.5245 0.1942 22.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7319 -0.7033 22.8837 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1518 -0.6837 24.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3144 -1.4424 25.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4248 -2.8897 24.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3290 -3.7195 25.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 -5.0659 25.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6547 -5.5804 24.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 -4.7564 23.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6517 -3.4111 23.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.2962 22.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6316 -0.5544 20.6116 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4296 1.1874 22.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4491 1.8975 21.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6447 1.7074 23.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8959 3.1874 23.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1442 3.7163 23.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3334 5.0858 23.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3728 5.9440 23.7781 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1673 5.4227 24.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 4.0660 24.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 12 1 M END > -74.00029521,80.76363413,49.13706498 > -66.64392010,75.83270565,65.18583475,95.61658734,92.09280416,-72.15663246 -174.37054761,-172.96440790,-76.14093084,9.59927993,0.18571869,23.42602100 2.57368176,1.22234775,2.07305672 > C[C@H](OCc1ccccc1)[C@@H](N)C(O)Cc1ccncc1 > 1.88853e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396616/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.3416 > -13.276 > 1 > -2.01488 > 0 > 7 > -18.8255 > -0.632192 > -2.69759 > -3.41741 > 9.56703 > -0.178781 > -0.145714 > 0 > 0 > -0.381026 > 1.15936 > -0.128457 > > 0 > -4.368 > 0 > 3.44758 > -1.63781 > 0.182522 > -1.43584 > -0.208 > 21 > -0.968649 > receptor > 0.991146 > 0.37963745177912955 > 0.215509754083441 > 0.54376514947481813 > dataset_14281034.dat > 13 > 3.4062306068449586 > 0.84543796790850223 > 5.9670232457814132 $$$$ CC(=CCN)c1ccc(S(N)(=O)=O)cc1__yr8dojik58pns OpenBabel03232010383D 15 15 0 0 0 0 0 0 0 0999 V2000 6.7262 -4.0904 24.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0545 -3.6850 23.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2711 -4.0179 24.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5573 -4.8112 25.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2103 -6.0896 25.1966 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9812 -2.8103 22.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7579 -2.5792 21.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 -1.7741 20.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8745 -1.1919 20.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8201 -0.2450 18.8642 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -1.0576 17.9723 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 1.0574 19.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0686 -0.4242 18.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0993 -1.4163 20.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 -2.2225 22.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 2 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 5 1 M END > -72.55289343,176.77744121,50.20670148 > -9.98988037,115.24109214,-170.19463076,-34.38516800,79.27813177,8.13135758 -2.18465566,21.47591557,1.38956732,-0.09549686,2.19909949 > CC(=CCN)c1ccc(S(N)(=O)=O)cc1 > 2.71142e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397217/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.4147 > -13.6796 > 1 > -1.81326 > 0.0888639 > 4 > -17.3589 > -0.911976 > -4.43529 > -15.3819 > 17.9548 > 0 > 0 > 0 > 0 > 3.25568 > -1.52646 > -0.295686 > > 0 > -7.2998 > 0 > 1.32776 > -2.12233 > -0.747747 > -0.486653 > 15 > -1.69431 > receptor > 0.993660 > 0.22384680887404615 > 0.013731353597148884 > 0.43396226415094341 > dataset_14281034.dat > 3 > 1.6945486824980089 > 0.14867429413740874 > 3.2404230708586095 $$$$ COC(C)(CO)CNC(N)=NCc1ccccc1__yxcrilvhp2tas OpenBabel03232010383D 18 18 0 0 0 0 0 0 0 0999 V2000 2.2170 5.5281 20.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 4.2127 20.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 3.1748 20.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6950 2.8846 21.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 3.5252 18.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 3.8304 17.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 1.8853 20.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 1.9281 19.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 0.9304 18.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 1.1150 17.9211 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 -0.1940 19.6947 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5929 -1.3895 19.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -2.2382 20.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -3.6371 20.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -4.4286 21.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -3.8320 23.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -2.4441 23.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -1.6490 21.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 11 1 M END > -73.64930189,177.04547351,54.89334240 > -67.65044605,52.89130517,-70.84276286,161.15687956,-175.36609381,163.27404800 143.33091249,3.98793129,0.69095686,20.27409320,2.36027538,0.90733548,-0.93246942 > COC(C)(CO)CNC(N)=NCc1ccccc1 > 2.26413e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397536/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.6622 > -10.2301 > 1 > -0.971216 > 0 > 6 > -18.3279 > -0.568337 > -0.141882 > 1.32479 > 6.4253 > -0.757174 > -0.0711475 > 0 > 0 > 1.77011 > 1.31114 > -0.00788231 > > 0 > -7.29026 > 0 > 1.11558 > -2.05934 > -0.846311 > -0.405015 > 18 > -0.981234 > receptor > 0.993444 > 0.47611309035729776 > 0.2209847073175969 > 0.73124147339699863 > dataset_14281034.dat > 14 > 1.2171667281631537 > 0.28241259160748661 > 2.1519208647188206 $$$$ CC(C)(C)NC(=NN)c1ccccc1__u2x0dbmujr3ee OpenBabel03232010383D 14 14 0 0 0 0 0 0 0 0999 V2000 6.3135 0.6483 22.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4344 1.6398 21.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 2.4098 21.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5450 2.6322 21.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 1.0387 20.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 0.2243 19.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 0.0228 18.6575 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5096 0.7255 17.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 -0.5295 20.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8613 -0.0135 21.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6889 -0.8017 22.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 -2.0759 22.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 -2.5577 22.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 -1.7931 21.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 7 1 M END > -73.80898750,178.80883814,50.22682701 > -49.39857390,-93.61197930,92.89017827,7.97800598,0.18025971,21.00711397,2.84565664 0.77821972,-1.54660953 > CC(C)(C)NC(=NN)c1ccccc1 > 2.50866e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397507/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -16.2884 > -10.3386 > 1 > -1.09489 > 0 > 3 > -15.016 > -0.73847 > 1.41645 > 3.86881 > 12.086 > -0.0319948 > -0.0535598 > 0 > 0 > -0.40917 > -1.00932 > 0.101175 > > 0 > -7.36623 > 0 > 1.43328 > -2.17576 > -0.6853 > -0.526159 > 14 > -1.16345 > receptor > 0.992265 > 0.35427146730865899 > 0.00095236532462105177 > 0.70759056929269692 > dataset_14281034.dat > 3 > 2.4101566327307204 > 0.18945733706930795 > 4.6308559283921333 $$$$ NCCC(c1ccc(S(N)(=O)=O)cc1)C(F)(F)F__4gn2b24ng64rz OpenBabel03232010383D 18 18 0 0 0 0 0 0 0 0999 V2000 7.4386 -0.4416 18.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0414 -1.0418 19.0789 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 0.0693 19.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -2.1890 18.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 -1.5907 20.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8980 -2.5656 21.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 -2.9760 22.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -2.4365 23.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 -2.9415 24.5318 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0387 -4.0936 24.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3219 -4.9466 25.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2729 -6.0330 25.2009 N 0 3 0 0 0 0 0 0 0 0 0 0 8.5465 -1.8679 25.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8522 -2.3149 26.7336 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 -1.3027 24.9836 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 -0.8697 25.6546 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2251 -1.4671 22.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 -1.0321 21.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 6 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 12 1 M END > -66.95507985,179.13386497,-64.66911843 > -84.15706463,-156.88176789,93.15424722,-163.88669155,173.85369554,177.95451347 67.95420913,7.62717262,-2.13331596,22.58224243,-2.82758407,-1.13332213,0.68414805 > NCCC(c1ccc(S(N)(=O)=O)cc1)C(F)(F)F > 3.72845e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397221/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.936 > -14.1144 > 1 > -2.25295 > 0 > 6 > -17.8543 > -0.784131 > -3.43076 > -3.66493 > 7.86135 > 0 > 0 > 0 > 0 > -1.5983 > -0.179706 > -0.190598 > > 0 > -5.39084 > 0 > 0.411303 > -1.51153 > -0.457289 > -0.299491 > 18 > -1.27422 > receptor > 0.993643 > 0.25937704431075131 > 0.051785762829647398 > 0.46696832579185521 > dataset_14281034.dat > 14 > 2.0901103754530177 > 0.10326090994118667 > 4.0769598409648484 $$$$ CC(O)(CN)CCOCc1ccccc1__21vapc1umcxap OpenBabel03232010383D 15 15 0 0 0 0 0 0 0 0999 V2000 5.8227 1.8279 20.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 0.3034 20.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3954 -0.0017 19.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6635 -0.2652 19.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 0.2274 17.7255 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0457 -0.3742 21.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5341 -1.8081 21.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 -2.1983 23.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 -3.5123 23.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -4.5114 22.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6866 -5.0771 21.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -5.9848 20.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 -6.3330 21.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9814 -5.7919 22.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0786 -4.8878 23.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 5 1 M END > -72.58303165,-179.53523244,52.30749764 > -68.37324469,-65.09450218,160.54022628,-47.88820885,-162.16096169,177.12778732 68.07737744,-100.93702827,6.07528739,-2.39133417,21.15438814,1.97079045,1.13591275 -0.80869580 > CC(O)(CN)CCOCc1ccccc1 > 3.17017e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397479/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.7047 > -10.5438 > 1 > -1.87057 > 0 > 6 > -15.5838 > -0.702919 > 2.17041 > 0.412407 > 3.8933 > 0.641926 > -0.859613 > 0 > 0 > -0.218347 > 0.441363 > 0.144694 > > 0 > -7.33132 > 0 > 1.10715 > -2.12687 > -0.653548 > -0.488755 > 15 > -1.04698 > receptor > 0.992576 > 0.32895181839535426 > 0.0097977490682073266 > 0.64810588772250122 > dataset_14281034.dat > 14 > 1.40024385001449 > 0.18499564700868332 > 2.6154920530202963 $$$$ CC(CNC(N)=NCc1ccccc1)c1ccccn1__0mldn3any2ngv OpenBabel03232010383D 20 21 0 0 0 0 0 0 0 0999 V2000 1.8251 3.8224 18.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 2.3839 19.2691 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5765 2.0765 19.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 2.2647 18.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 1.4596 17.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 1.7077 16.5894 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 0.4235 18.5180 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8755 -0.4196 18.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6191 -0.6855 19.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9340 -0.2628 19.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5658 -0.6078 21.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 -1.3814 21.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5938 -1.7959 21.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9550 -1.4416 20.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 2.1658 20.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 2.7952 21.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 2.6033 22.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1565 1.7831 22.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 1.1679 21.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 1.3661 20.6074 N 0 3 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 2 7 1 20 1 M END > -72.88560104,-179.99165412,51.86268658 > -57.62537955,-67.70001345,-145.12730630,136.09592697,-116.27002623,4.42264535 1.00885813,20.01616047,-3.11879190,-0.40205563,1.98836149 > CC(CNC(N)=NCc1ccccc1)c1ccccn1 > 2.0708e+07 > /data/dnb02/galaxy_db/job_working_directory/007/396/7396684/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.7627 > -22.6976 > 1 > -2.68132 > 0 > 5 > -23.9811 > -1.13488 > 0.281067 > 0.207791 > 6.07883 > 0 > 0 > 0 > 0 > 0.177171 > -1.15075 > 0.0140533 > > 0 > -7.3461 > 0 > 1.17514 > -2.13766 > -0.665629 > -0.367305 > 20 > -1.48813 > receptor > 0.992201 > 0.41306575341694785 > 0.019549000071046287 > 0.80658250676284937 > dataset_14281034.dat > 14 > 1.9951232866324775 > 0.17687216188218502 > 3.8133744113827701 $$$$ C=CC(C)NC(N)=NCc1ccccc1__41q2ojao5ixgn OpenBabel03232010383D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0741 6.2821 18.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 5.9532 17.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 4.5864 16.9821 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1016 4.6395 15.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 4.0836 17.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 3.1717 18.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 2.9603 19.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 2.4919 18.5993 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9053 1.3919 19.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 0.7769 19.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3869 -0.0927 18.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6271 -0.6615 17.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 -0.3670 18.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6061 0.4982 19.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3696 1.0698 20.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 8 1 M END > -73.51465838,179.32898283,51.26969851 > 122.60371136,102.95454608,172.27481908,-77.19479065,3.64207424,2.51809881 18.34035372,2.92868205,0.70847329,-1.54524582 > C=CC(C)NC(N)=NCc1ccccc1 > 3.89598e+07 > /data/dnb02/galaxy_db/job_working_directory/007/397/7397583/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.0334 > -12.9321 > 1 > -1.72652 > 0 > 4 > -16.462 > -0.862143 > -0.735346 > -1.3486 > 6.68952 > 0 > 0 > 0 > 0 > -0.0610452 > -1.30854 > -0.0490231 > > 0 > -7.36587 > 0 > 1.30067 > -2.15597 > -0.685898 > -0.491058 > 15 > -1.40222 > receptor > 0.990650 > 0.4848967779694725 > 0.20849156678885458 > 0.7613019891500904 > dataset_14281034.dat > 14 > 1.7436116232267098 > 0.91339184856278866 > 2.5738313978906304 $$$$ CC(C(=O)NO)C(N)c1ccccc1__hqod06fss9zo2 OpenBabel03232010393D 14 14 0 0 0 0 0 0 0 0999 V2000 7.2012 0.8811 19.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 0.1934 20.0111 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7494 1.1901 19.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 1.3749 20.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 1.7944 18.6701 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 2.7330 18.5479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 -1.0543 19.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2142 -1.0246 17.8212 N 0 3 0 0 0 0 0 0 0 0 0 0 5.7679 -2.3743 19.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 -3.5792 19.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -4.8097 19.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2254 -4.8565 21.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 -3.6748 21.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -2.4429 21.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 8 1 M END > -75.05495736,177.86346564,-50.03657619 > -127.67755976,-23.60340107,-148.57438489,-171.43574728,-178.45473049,5.51296885 -0.95440995,19.74302628,-2.55231412,-1.26270148,1.95368968 > CC(C(=O)NO)C(N)c1ccccc1 > 4.25254e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393946/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.3857 > -14.2329 > 1 > -2.18587 > 0 > 3 > -15.2009 > -1.01663 > 3.15693 > 3.4942 > 2.86637 > 0.330685 > -0.330685 > 0 > 0 > 0.285504 > -0.33022 > 0.225495 > > 0 > -7.30981 > 0 > 1.60086 > -2.23691 > -0.504754 > -0.522129 > 14 > -1.31327 > receptor > 0.999448 > 0.44843785165987976 > 0.10488662730701495 > 0.7919890760127446 > dataset_14281034.dat > 14 > 1.5729996419037191 > 0.54589787422649072 > 2.6001014095809469 $$$$ CCOCC(O)CN=C(N)NCc1ccccc1__umy84q0ygdt0b OpenBabel03232010393D 18 18 0 0 0 0 0 0 0 0999 V2000 0.6932 10.6087 20.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 9.4159 19.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 8.4602 19.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 7.2708 18.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 6.2651 18.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4021 5.8877 19.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5296 4.9907 17.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6151 3.9863 17.8550 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7163 2.8967 18.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 2.5586 19.4808 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 2.1538 18.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 1.2450 19.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.7181 19.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -0.1258 18.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2054 -0.5744 18.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 -0.1916 18.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0271 0.6501 19.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7345 1.1122 20.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -68.68025613,179.10043878,65.52158376 > 174.72828140,-178.68804086,62.40365903,-178.13333702,-177.71902360,103.20339174 -171.38446079,-65.89847904,3.53030671,3.90528249,19.04874382,-2.22767075 0.32946173,-2.86513310 > CCOCC(O)CN=C(N)NCc1ccccc1 > 1.88259e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393901/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.3698 > -10.2836 > 1 > -2.20205 > 0 > 7 > -15.1967 > -0.571312 > -0.796848 > -1.53362 > 7.2181 > 0.0874466 > -0.0874466 > 0 > 0 > -0.327356 > -1.47039 > -0.0442693 > > 0 > -6.28932 > 0 > 0.556798 > -1.80296 > -0.437643 > -0.349407 > 18 > -0.964988 > receptor > 0.993683 > 0.4415380206111344 > 0.13900669815657532 > 0.7440693430656935 > dataset_14281034.dat > 14 > 1.6960275120143735 > 0.72818103608396734 > 2.6638739879447799 $$$$ C[C@@H](O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1__drjfujqivc895 OpenBabel03232010393D 18 18 0 0 0 0 0 0 0 0999 V2000 13.3682 5.9134 22.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3694 5.2246 22.9921 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0456 5.6511 22.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5168 3.6958 22.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4391 3.0789 23.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4804 3.0968 22.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3625 1.6588 22.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0193 1.1205 22.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 0.9727 21.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8430 1.8224 21.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 1.6857 20.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0802 0.7116 19.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 0.6005 18.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9826 -0.8723 17.5767 N 0 5 0 0 0 0 0 0 0 0 0 0 4.5942 0.8554 18.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 1.6604 17.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1803 -0.1425 19.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1197 -0.0066 20.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 2 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 14 -1 M END > -66.64863260,179.80060590,-46.21380942 > 50.58817292,74.72536980,124.42570290,93.52439101,-108.91866416,-158.19513313 -79.70988337,9.02665042,2.00158135,20.67662475,0.36937828,-0.65126979,-0.14428900 > C[C@@H](O)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 > 1.92396e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393700/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -25.5823 > -19.954 > 1 > -2.91169 > 0.0679607 > 6 > -21.7941 > -1.10856 > 1.77201 > 4.4775 > 4.92527 > 0.00919479 > -0.00919479 > 0 > 0 > -0.498001 > 0.0930056 > 0.0984452 > > 0 > -7.40032 > 0 > 1.15199 > -2.29305 > -0.179961 > -0.411129 > 18 > -1.42124 > receptor > 0.991504 > 0.33719154686118741 > 0.039789737479534022 > 0.63459335624284074 > dataset_14281034.dat > 3 > 2.8357145928403504 > 0.51969712888244413 > 5.1517320567982576 $$$$ CC(Sc1cccc(Br)c1)/C(N)=N/O__x5mf6w6xvm4oq OpenBabel03232010393D 14 14 0 0 0 0 0 0 0 0999 V2000 10.6236 3.4068 24.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4195 2.4738 23.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6291 2.3016 21.4412 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9606 0.6476 21.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -0.4223 22.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1218 -1.7117 22.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -1.9410 21.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -0.8766 20.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -1.1791 20.0402 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.7217 0.4121 20.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8293 3.0279 22.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8254 2.1617 22.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9446 4.3519 22.9015 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1777 4.9817 22.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -69.07943604,178.90201935,-52.22582510 > -107.34637529,146.25908045,-41.25076342,-117.85982257,9.77266496,0.84743725 21.57058484,0.65021528,-0.40453310,0.01660693 > CC(Sc1cccc(Br)c1)/C(N)=N/O > 2.28646e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393296/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9644 > -14.9718 > 1 > -1.99793 > 0.0459648 > 3 > -16.8087 > -1.06942 > 0.570394 > -0.721854 > 6.66021 > 0 > 0 > 0 > 0 > 0.931321 > -0.152718 > 0.0407424 > > 0 > -7.56295 > 0 > 0.737216 > -2.2003 > -0.450533 > -0.540211 > 14 > -1.56888 > receptor > 0.999488 > 0.25037442089269946 > 0.11297576215185412 > 0.38777307963354479 > dataset_14281034.dat > 16 > 2.7293301729916837 > 0.32427599232536275 > 5.1343843536580058 $$$$ NC(=NCCc1cccnc1)NCc1ccccc1__odwwd3ntcu0cj OpenBabel03232010393D 19 20 0 0 0 0 0 0 0 0999 V2000 6.3497 1.8392 16.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 1.4160 17.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 0.4543 18.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7146 0.0444 18.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 -0.3610 19.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2684 0.3471 20.5202 C 0 5 0 0 0 0 0 0 0 0 0 0 9.7356 0.0339 21.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1317 -0.9918 22.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 -1.6972 21.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 -1.3836 20.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 1.9967 18.2368 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8777 1.6966 19.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 2.3641 19.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.9507 20.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 2.4397 22.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 2.0775 23.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 1.2422 23.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 0.7599 21.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 1.1136 20.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 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 18 19 2 0 0 0 0 M CHG 2 6 -1 11 1 M END > -68.46769660,178.80660993,-49.14091600 > 146.18566978,-119.18192734,-173.12859212,175.84100334,73.26794409,4.99803745 0.83461622,20.36062877,0.07025174,0.29623557,-1.23307002 > NC(=NCCc1cccnc1)NCc1ccccc1 > 4.06535e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393417/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -27.3377 > -20.4184 > 1 > -3.36667 > 0 > 5 > -19.3718 > -1.07465 > 0.636449 > 0.0432422 > 5.74254 > 0 > 0 > 0 > 0 > 0.614828 > -1.46267 > 0.0334973 > > 0 > -7.55571 > 0 > 0.959405 > -2.2609 > -0.348367 > -0.397669 > 19 > -1.43883 > receptor > 0.997912 > 0.3806976369336782 > 0.022501348210058111 > 0.73889392565729828 > dataset_14281034.dat > 14 > 2.2716065085767485 > 0.1936003725240778 > 4.3496126446294197 $$$$ CC(O)(COCc1ccccc1)C(=O)Cc1ccncc1__ip17d8hwi0ite OpenBabel03232010393D 21 22 0 0 0 0 0 0 0 0999 V2000 10.5249 -0.7495 23.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0950 -0.0098 24.8599 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2487 0.1397 25.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5298 1.3856 24.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5472 2.2122 23.9549 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0989 3.5462 23.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2875 4.3909 23.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 5.5505 24.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6898 6.3371 23.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5044 5.9742 22.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2186 4.8270 21.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1155 4.0377 22.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0498 -0.8015 25.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 -0.7403 26.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -1.7265 24.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7003 -3.0860 24.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6739 -3.6372 23.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2273 -4.8946 23.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7997 -5.6281 24.1409 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 -5.0740 25.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3112 -3.8223 25.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > -69.05729753,-179.50865943,65.26313421 > -171.47461919,-64.86441978,147.72997781,-174.64850381,170.53890981,-124.89794893 84.01966418,-129.91910366,10.38073609,0.37890256,24.25082978,-2.17883535 0.99108628,0.36147876 > CC(O)(COCc1ccccc1)C(=O)Cc1ccncc1 > 2.39705e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393499/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -14.8075 > -9.71006 > 1 > -0.681903 > 0.00837531 > 7 > -19.8335 > -0.462384 > 1.15857 > 1.55369 > 4.12855 > 0 > 0 > 0 > 0 > 0.381726 > -0.0943121 > 0.0551701 > > 0 > -6.256 > 0 > 0.572283 > -1.81571 > -0.368739 > -0.297905 > 21 > -0.705118 > receptor > 0.992952 > 0.28335634017874456 > 0.030762178970674427 > 0.53595050138681466 > dataset_14281034.dat > 5 > 2.8524797965686552 > 0.24153715112603141 > 5.4634224420112787 $$$$ N[C@@H](CO)c1ccccc1S(N)(=O)=O__d6jb7j8f5o9a2 OpenBabel03232010393D 14 14 0 0 0 0 0 0 0 0999 V2000 5.4811 -2.6241 18.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -1.0182 18.4251 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -0.9264 18.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -0.4461 17.5106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.3515 20.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -1.1685 21.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -0.8234 22.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 0.3329 22.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.1632 21.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 0.8720 20.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4647 1.9526 19.3339 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0416 1.9969 17.9656 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9392 2.1533 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 3.3012 18.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 12 1 M END > -71.26263031,178.33937464,-49.64789204 > -43.20379858,43.54549658,-17.88684633,-168.23470293,174.33538640,78.11323499 5.11452084,0.22101848,19.44310739,-0.13499023,0.99896505,-1.58027447 > N[C@@H](CO)c1ccccc1S(N)(=O)=O > 2.1689e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393708/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.2643 > -14.4797 > 1 > -1.79438 > 0 > 4 > -17.7788 > -1.03426 > -0.306961 > -1.96314 > 7.15978 > 0.259291 > -1.06639 > 0 > 0 > -0.206982 > -1.01479 > -0.0219258 > > 0 > -7.47767 > 0 > 1.17549 > -2.24983 > -0.415982 > -0.53412 > 14 > -1.59031 > receptor > 0.992397 > 0.46398968648269157 > 0.04216152067720913 > 0.885817852288174 > dataset_14281034.dat > 14 > 1.7640692711729116 > 0.54152266068070443 > 2.9866158816651192 $$$$ CCC(Oc1cccc(Br)c1)/C(N)=N/O__7zhcls728i0y5 OpenBabel03232010393D 15 15 0 0 0 0 0 0 0 0999 V2000 5.9709 -1.6128 23.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -0.9863 21.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 -1.7688 20.6713 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9422 -3.0169 20.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 -4.1376 21.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 -5.3324 20.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -6.5245 21.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1852 -6.5338 22.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8849 -5.3572 22.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3346 -5.3609 23.7239 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 -4.1656 21.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 -0.9475 19.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -1.2182 18.5441 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5154 -0.0294 19.2186 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5665 0.7995 18.1019 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 14 1 M END > -68.94428769,179.71327593,-50.28135235 > 68.13047207,-96.66675608,-94.61330648,-179.42353578,-87.98892102,7.39763867 -3.51549570,21.58165375,-1.98775598,0.67422140,2.73845725 > CCC(Oc1cccc(Br)c1)/C(N)=N/O > 2.28646e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393296/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.1019 > -13.2599 > 1 > -1.19854 > 0 > 4 > -18.5849 > -0.883996 > -2.28524 > -5.07261 > 11.3672 > 0.0750998 > -0.175269 > 0 > 0 > -0.00427283 > -0.67376 > -0.152349 > > 0 > -7.55676 > 0 > 0.882131 > -2.24852 > -0.352852 > -0.503784 > 15 > -1.54013 > receptor > 0.997543 > 0.22467257448561184 > 0.0789854367410079 > 0.3703597122302158 > dataset_14281034.dat > 3 > 1.2356818342572677 > 0.32811571228922209 > 2.1432479562253128 $$$$ CN(CCCN)c1ccc(S(N)(=O)=O)cc1__8n2uunik7zrdk OpenBabel03232010393D 16 16 0 0 0 0 0 0 0 0999 V2000 10.0177 1.2818 24.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4300 1.7583 23.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9842 3.1283 23.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4538 3.0741 23.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1481 4.4351 23.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7328 5.2320 21.8868 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7147 1.2541 22.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1359 0.0788 21.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5347 -0.3669 20.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4859 0.3586 20.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7449 -0.2132 18.4964 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5363 -1.1438 18.9365 N 0 5 0 0 0 0 0 0 0 0 0 0 7.3444 1.0262 17.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8716 -0.9058 17.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0357 1.5186 20.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6530 1.9598 21.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 2 0 0 0 0 15 16 2 0 0 0 0 M CHG 2 6 1 12 -1 M END > -68.72053294,176.44633478,-51.18411368 > 116.26852691,-90.35659898,-177.82255076,-76.28673851,174.25518757,92.26059268 66.61090104,9.54975091,1.32410734,21.02421392,0.51025012,0.84651800,1.81356579 > CN(CCCN)c1ccc(S(N)(=O)=O)cc1 > 1.63233e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393706/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -21.9314 > -13.8793 > 1 > -1.31014 > 0 > 6 > -20.8248 > -0.867457 > -0.483418 > 1.25008 > 3.64501 > 0.794033 > -0.794033 > 0 > 0 > -3.80817 > 2.53251 > -0.0302136 > > 0 > -7.56869 > 0 > 0.845036 > -2.19931 > -0.513568 > -0.473043 > 16 > -1.37071 > receptor > 0.994594 > 0.29697391124096051 > 0.080015044544546707 > 0.51393277793737435 > dataset_14281034.dat > 3 > 2.7787092615058016 > 0.57265383535210967 > 4.9847646876594931 $$$$ CC(SCCCCCN)c1ccccc1__ywstewmk6c31q OpenBabel03232010393D 15 15 0 0 0 0 0 0 0 0999 V2000 9.1623 -0.3105 20.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -1.0266 20.5959 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9290 -1.4220 22.1451 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8518 -3.2390 22.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1929 -3.7863 22.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1104 -5.2698 22.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3852 -5.7210 23.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5756 -4.9638 24.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4863 -5.7321 25.8177 N 0 3 0 0 0 0 0 0 0 0 0 0 6.9764 -0.2589 19.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 0.8756 20.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 1.5071 19.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 1.0356 17.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -0.0671 17.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 -0.6990 18.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 9 1 M END > -68.98341929,173.53273400,64.17359928 > -118.52770648,-77.91314643,80.87395544,163.52458399,-169.64289828,61.72518882 159.42710876,-81.68581218,7.58901573,-2.01771638,21.39780820,-2.38462444 1.02606097,3.09457178 > CC(SCCCCCN)c1ccccc1 > 2.7063e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393931/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -15.5297 > -12.1291 > 1 > -1.20344 > 0.0370703 > 7 > -20.6227 > -0.808605 > 2.78668 > 6.79102 > 0.774225 > 0 > 0 > 0 > 0 > -0.60883 > 0.222895 > 0.185779 > > 0 > -6.1873 > 0 > 0.716831 > -1.75209 > -0.588605 > -0.412487 > 15 > -1.03531 > receptor > 0.992301 > 0.45846248357813463 > 0.21147375323047904 > 0.70545121392579024 > dataset_14281034.dat > 14 > 2.5223254353644662 > 1.0421628592010594 > 4.0024880115278743 $$$$ O=C(CSCCc1ccccc1)NO__uszbjayxrp5vf OpenBabel03232010393D 14 14 0 0 0 0 0 0 0 0999 V2000 8.3263 -4.0722 24.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4860 -4.4714 24.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5820 -3.7866 23.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9107 -2.8155 22.3814 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5664 -1.2240 23.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0316 -0.0822 22.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5336 -0.0179 22.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2511 1.0497 22.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6372 1.1240 22.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3201 0.1310 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6187 -0.9442 21.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2316 -1.0190 21.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 -5.5609 25.2866 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9102 -6.2909 25.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > -68.29635703,169.19377901,-47.76521608 > -23.94321709,86.70211404,136.83472984,-69.00074137,-111.44190197,178.02702389 10.83135768,-2.21520257,23.18660679,2.11067606,-0.04992111,2.66973153 > O=C(CSCCc1ccccc1)NO > 3.07658e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393926/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -17.5811 > -11.5524 > 1 > -1.33221 > 0 > 5 > -17.4228 > -0.825169 > 1.25971 > 3.19435 > 2.23554 > 0 > 0 > 0 > 0 > -0.337461 > -0.676392 > 0.0899795 > > 0 > -7.28847 > 0 > 1.64123 > -2.19757 > -0.637351 > -0.520605 > 14 > -1.25579 > receptor > 0.999742 > 0.41660679577823428 > 0.18928835791160878 > 0.64392523364485976 > dataset_14281034.dat > 1 > 3.2677879555347427 > 0.80181910491409314 > 5.7337568061553936 $$$$ N[C@H](CO)c1ccccc1S(N)(=O)=O__cutsfmfqfpm7a OpenBabel03232010393D 14 14 0 0 0 0 0 0 0 0999 V2000 6.6872 0.7907 17.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -0.1473 18.6812 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -1.1079 18.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4959 -0.5295 18.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9932 1.0371 20.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2248 1.3070 20.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3085 2.2177 21.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 2.8566 22.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 2.5776 21.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 1.6683 20.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 1.3665 19.8586 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2341 1.8592 18.4541 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2043 2.0038 20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9901 3.3288 20.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 6 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 12 1 M END > -68.43192020,179.98245534,67.57270948 > -85.29801180,-115.88155062,86.33811285,-61.90748679,-70.18058763,-56.72518827 6.13928178,1.22649858,19.70698143,0.65806415,0.30075994,-2.23804702 > N[C@H](CO)c1ccccc1S(N)(=O)=O > 2.1689e+07 > /data/dnb02/galaxy_db/job_working_directory/007/393/7393708/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.3875 > -13.1234 > 1 > -2.00224 > 0 > 4 > -15.7158 > -0.937384 > -4.04161 > -3.58448 > 8.49491 > -0.403995 > -0.762672 > 0 > 0 > -0.875793 > -0.231692 > -0.288687 > > 0 > -6.22249 > 0 > 0.662469 > -1.80559 > 0.0146008 > -0.487728 > -0.444463 > 14 > -1.67053 > receptor > 0.993423 > 0.51953758104982095 > 0.21169151998486552 > 0.82738364211477633 > dataset_14281034.dat > 14 > 1.9207078879667645 > 0.51311485086421749 > 3.3283009250693114 $$$$ N[C@H](c1ccccc1)P(=O)(O)O__lez5yniuakfih OpenBabel03232010413D 12 12 0 0 0 0 0 0 0 0999 V2000 7.3746 0.5334 18.1333 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 0.3407 18.1921 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1799 1.2813 19.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 1.7949 20.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1082 2.5281 21.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 2.7516 21.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 2.2577 19.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 1.5320 19.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -1.4292 18.5909 P 0 0 1 0 0 0 0 0 0 0 0 0 6.4318 -1.8704 17.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -1.3244 19.8788 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4228 -3.1025 18.9679 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 1 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 2 6 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M CHG 1 11 -1 M END > -64.46135835,179.95134194,-53.43583094 > -58.27725352,-28.32363224,-71.34440475,64.58450195,5.43616114,0.11867803 19.20497284,-1.12958497,0.53555965,0.21036577 > N[C@H](c1ccccc1)P(=O)(O)O > 4.18927e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391278/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.9206 > -13.3711 > 1 > -1.13137 > 0 > 3 > -17.9244 > -1.11426 > -0.000214129 > -0.197043 > 1.70659 > 0.179453 > -0.26853 > 0 > 0 > -0.511834 > -0.915318 > -1.78441e-05 > > 0 > -7.54927 > 0 > 0.380888 > -2.08509 > -0.65042 > -0.629106 > 12 > -1.74338 > receptor > 0.996507 > 0.41839581738126308 > 0.0020996057770189779 > 0.83469202898550721 > dataset_14281034.dat > 14 > 1.4139855258177907 > 0.14298161648985946 > 2.684989435145722 $$$$ NCC#CCc1ccccc1S(N)(=O)=O__l2y7l5udm8k2p OpenBabel03232010413D 15 15 0 0 0 0 0 0 0 0999 V2000 5.8956 -0.1255 17.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 0.4327 18.5958 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5149 1.5523 18.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 0.5557 18.7187 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 -0.9325 19.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4713 -2.1221 19.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6993 -3.2070 20.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 -3.1039 21.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 -1.9558 21.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 -0.8613 20.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3610 0.2429 20.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -0.3874 21.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7609 -0.9281 21.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0528 -1.5584 22.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1046 -1.1954 21.0533 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 15 1 M END > -62.95499392,-179.63243352,-50.74984458 > 163.97184111,-64.17778450,-148.30054246,19.53805422,-72.71396497,-58.61522191 7.52171877,-0.73886834,19.93387027,-2.78214237,0.28106362,2.58349357 > NCC#CCc1ccccc1S(N)(=O)=O > 3.37335e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391079/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.1147 > -17.4978 > 1 > -2.19569 > 0 > 5 > -20.4324 > -1.16652 > 1.91415 > -0.0779235 > 2.22285 > 0 > 0 > 0 > 0 > 1.95311 > -2.23552 > 0.12761 > > 0 > -7.53111 > 0 > 0.53027 > -2.13361 > -0.541978 > -0.502074 > 15 > -1.54098 > receptor > 0.993500 > 0.34059889274803584 > 0.03396997739495132 > 0.64722780810112035 > dataset_14281034.dat > 3 > 2.6680566077654038 > 0.31090775883765143 > 5.0252054566931568 $$$$ CC(C)(CNC(N)=NCc1ccccc1)c1ccncc1__q0dcnz2r31e29 OpenBabel03232010413D 21 22 0 0 0 0 0 0 0 0999 V2000 1.1931 3.9882 14.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 5.1326 15.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 5.6545 15.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 4.5438 17.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 3.9262 17.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 3.0728 18.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5047 2.6959 19.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 2.5973 18.7628 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1568 1.6207 19.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.9092 19.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3926 0.0375 18.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -0.5788 17.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7732 -0.3286 18.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8168 0.5437 19.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 1.1638 19.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9586 6.2883 15.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 6.7372 14.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 7.7710 14.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 8.3862 15.4321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 7.9833 16.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 6.9604 16.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 8 1 M END > -63.14482390,179.26158280,66.96737053 > 60.91029117,38.10435174,-163.04945717,156.96355981,-67.61488406,3.45434005 3.77465513,17.33568448,2.11141772,0.01626033,-0.53577152 > CC(C)(CNC(N)=NCc1ccccc1)c1ccncc1 > 2.83718e+07 > /data/dnb02/galaxy_db/job_working_directory/007/390/7390743/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.8572 > -14.6106 > 1 > -1.67089 > 0 > 5 > -19.3295 > -0.695742 > 0.733075 > 0.83242 > 5.56806 > 0 > 0 > 0 > 0 > 0.316865 > -0.234923 > 0.0349083 > > 0 > -6.97967 > 0 > 0.360796 > -1.87414 > -0.787999 > -0.332365 > 21 > -0.993199 > receptor > 0.998240 > 0.48052466185984039 > 0.20568647570507559 > 0.75536284801460518 > dataset_14281034.dat > 14 > 1.734056148541903 > 0.8893719330622768 > 2.5787403640215296 $$$$ C=CCC(C)(C)CN=C(N)NCc1ccccc1__7q83wj0hwoc39 OpenBabel03232010413D 18 18 0 0 0 0 0 0 0 0999 V2000 3.9251 0.3509 23.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 1.0641 22.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 1.0724 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.4323 20.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 3.5301 21.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9944 2.8650 21.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 2.2374 19.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 1.2741 18.8381 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4380 1.3159 17.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3418 2.3512 16.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2841 0.3191 17.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2593 -1.0238 17.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 -1.0519 19.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1187 -0.4399 19.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7104 -0.4302 20.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0604 -1.0243 21.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -1.6145 21.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 -1.6169 20.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 8 1 M END > -63.99665034,178.59397698,-53.57898819 > -114.14683668,-61.91458073,-64.11696171,-145.77600994,-77.39254341,-48.26490715 5.39716743,0.70814005,20.13085801,-2.97370217,0.70194017,-1.27110180 > C=CCC(C)(C)CN=C(N)NCc1ccccc1 > 3.53145e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391253/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -20.674 > -12.5505 > 1 > -2.10066 > 0 > 6 > -16.8082 > -0.697248 > -0.571999 > -0.0042528 > 4.68532 > 0 > 0 > 0 > 0 > -0.569873 > -0.963651 > -0.0317777 > > 0 > -7.55156 > 0 > 0.362196 > -2.07094 > -0.691479 > -0.419531 > 18 > -1.14856 > receptor > 0.997932 > 0.47725848101269119 > 0.036409591688712759 > 0.91810737033666967 > dataset_14281034.dat > 14 > 2.092586638555046 > 0.2214690496965584 > 3.9637042274135332 $$$$ CCC[S+]([O-])C(c1ccccc1)C(C)N__uhc0j9c3f5amn OpenBabel03232010413D 15 15 0 0 0 0 0 0 0 0999 V2000 8.9996 1.2271 21.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 2.0576 22.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1240 1.8298 22.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8184 2.8550 23.8701 S 0 3 1 0 0 0 0 0 0 0 0 0 13.3403 2.7003 23.3602 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6054 4.5187 23.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2196 5.0808 23.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4108 4.5439 24.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 5.0566 24.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 6.1075 23.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4381 6.6540 22.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7171 6.1476 22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7220 5.4992 23.5636 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7854 5.7282 25.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0797 4.9813 23.1578 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 6 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 1 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 M CHG 2 4 1 15 1 M END > -63.28723496,175.32362080,-179.72037291 > -179.85147100,-163.22992296,-70.67619970,87.37571136,15.20372135,-58.29308995 -61.17690939,10.86026800,4.14617209,23.36078851,2.79023870,-0.13666444,0.33296995 > CCC[S+]([O-])C(c1ccccc1)C(C)N > 2.2064e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391291/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -18.5769 > -14.2902 > 1 > -2.13782 > 0 > 5 > -17.4216 > -0.952682 > -0.443873 > -0.138278 > 2.62139 > -0.570139 > 0 > 0 > 0 > 1.56374 > -2.0623 > -0.0295915 > > 0 > -3.84278 > 0 > 0.231348 > -1.8394 > 0.632375 > -0.866382 > -0.256186 > 15 > -1.23846 > receptor > 0.991125 > 0.3250336318862192 > 0.044889270244930245 > 0.60517799352750812 > dataset_14281034.dat > 13 > 1.7475956597730675 > 0.12678888858744652 > 3.368402430958688 $$$$ CC(CNc1ccccc1Br)/C(N)=N/O__bl65jer4yybal OpenBabel03232010413D 15 15 0 0 0 0 0 0 0 0999 V2000 10.6928 4.1102 24.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6358 3.5208 23.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8879 2.8297 22.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0250 1.6934 22.5010 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1719 1.0989 21.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5515 -0.0785 20.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 -0.6281 19.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 -0.0281 19.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 1.1271 20.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9355 1.6925 21.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 3.2608 22.0219 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.5795 4.5533 22.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1190 5.4338 21.7446 N 0 0 0 0 0 0 0 0 0 0 0 0 13.8491 4.4799 23.0140 N 0 3 0 0 0 0 0 0 0 0 0 0 14.8189 5.3157 22.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 2 4 1 14 1 M END > -62.39405095,-179.62702301,-52.76595830 > -60.17283184,-75.03228481,173.50716808,99.44866544,93.37472275,9.67411919 2.82107642,21.89035798,0.60132837,-0.00044438,0.51172252 > CC(CNc1ccccc1Br)/C(N)=N/O > 2.45175e+07 > /data/dnb02/galaxy_db/job_working_directory/007/390/7390632/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.8143 > -18.7839 > 1 > -3.36718 > 0 > 4 > -16.7355 > -1.25226 > -3.48747 > -2.40176 > 4.46056 > 0 > 0 > 0 > 0 > -2.28659 > 0.745389 > -0.232498 > > 0 > -7.54292 > 0 > 0.356645 > -2.09937 > -0.583379 > -0.502862 > 15 > -1.98762 > receptor > 0.999179 > 0.25120590332711773 > 0.1125445620050889 > 0.38986724464914657 > dataset_14281034.dat > 13 > 2.0085186642250195 > 0.34797206001560488 > 3.6690652684344345 $$$$ NCC=CCc1ccccc1S(N)(=O)=O__5eiiellvjzj5u OpenBabel03232010413D 15 15 0 0 0 0 0 0 0 0999 V2000 10.1285 -1.5505 21.4366 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1989 -1.7033 22.7138 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1338 -3.0623 23.1943 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4700 -1.1734 22.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4813 -0.6370 23.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9104 -1.3400 25.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2745 -0.6701 26.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 0.7124 26.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7833 1.4206 25.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4461 0.7771 23.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9575 1.6970 22.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8705 2.8018 23.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7239 4.1300 23.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6965 5.0663 23.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0427 4.8362 23.2106 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 15 1 M END > -63.67615392,178.87408621,-52.78681193 > -74.57815723,108.59572768,-128.98957196,-120.57568648,62.03858631,58.68359543 11.11502498,0.54520417,23.56465479,-2.07744636,0.85042132,0.40613027 > NCC=CCc1ccccc1S(N)(=O)=O > 3.08663e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391066/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -29.1098 > -20.0961 > 1 > -3.33146 > 0 > 5 > -19.1691 > -1.33974 > -1.46366 > -3.98001 > 9.3269 > 0 > 0 > 0 > 0 > 0.526341 > -2.02277 > -0.0975775 > > 0 > -7.55 > 0 > 0.398886 > -2.08586 > -0.6575 > -0.503333 > 15 > -1.94065 > receptor > 0.993112 > 0.36057700400369624 > 0.15152564406036126 > 0.5696283639470312 > dataset_14281034.dat > 5 > 3.6388239474560464 > 1.1127065916777283 > 6.1649413032343645 $$$$ NCC(F)(F)Cc1ccccc1S(N)(=O)=O__a46pgxibalys4 OpenBabel03232010413D 16 16 0 0 0 0 0 0 0 0999 V2000 7.6855 -5.8376 21.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 -4.6431 21.3434 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -4.5279 20.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6715 -4.9849 22.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4647 -3.1924 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 -3.4345 22.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3803 -2.3871 23.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0624 -1.0846 22.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 -0.8305 21.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 -1.8734 21.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 -1.4727 20.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -0.4775 19.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8634 0.6905 19.8935 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 -0.9221 18.6012 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -0.0980 18.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0541 0.9101 17.3623 N 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 16 1 M END > -64.78022433,-176.75628230,-53.11112001 > 80.51077609,-33.57907908,-133.08827867,-62.62969682,178.84326349,74.09029652 7.01709940,-2.27858436,20.67080072,1.38476532,0.84035767,2.69462107 > NCC(F)(F)Cc1ccccc1S(N)(=O)=O > 1.65958e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391104/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -22.1486 > -14.2634 > 1 > -2.13817 > 0 > 5 > -17.3937 > -0.891465 > -0.385548 > -1.74057 > 4.75696 > 0 > 0 > 0 > 0 > 0.484736 > -1.68971 > -0.0240968 > > 0 > -7.49959 > 0 > 0.467144 > -2.11891 > -0.528878 > -0.468724 > 16 > -1.38429 > receptor > 0.992640 > 0.30859728506787332 > 0 > 0.61719457013574663 > dataset_14281034.dat > 14 > 1.9252136309566226 > 0.068772970804367728 > 3.7816542911088771 $$$$ CC(OCc1ccccc1)C(=O)NCC(N)=NO__7zzjpbp845q5w OpenBabel03232010413D 18 18 0 0 0 0 0 0 0 0999 V2000 11.4838 -0.3963 21.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 0.3385 21.7256 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1432 -0.5704 22.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6791 -1.4201 21.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 -0.6136 20.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -0.3378 20.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 0.3825 19.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 0.8391 18.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 0.5876 18.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3379 -0.1325 18.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2646 1.5847 22.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 1.7442 23.6294 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1294 2.4808 22.1398 N 0 5 0 0 0 0 0 0 0 0 0 0 11.2282 3.7053 22.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 4.4846 22.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3214 5.4574 21.7235 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5724 4.1310 23.2377 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7829 4.7797 23.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M CHG 2 13 -1 17 1 M END > -64.19375222,-179.46405874,-51.97904491 > -83.07488539,-118.53635014,-72.99228485,-80.18916062,177.67536799,163.35751823 95.58883452,94.30988507,9.96461691,1.58517524,21.45618453,-0.33723540,0.68277716 2.68386126 > CC(OCc1ccccc1)C(=O)NCC(N)=NO > 3.6486e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391241/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -28.0495 > -18.4179 > 1 > -2.92057 > 0 > 7 > -20.8879 > -1.02321 > -2.09189 > -5.65629 > 11.9464 > 0.316785 > -0.316785 > 0 > 0 > -0.34082 > 0.903852 > -0.116216 > > 0 > -7.53974 > 0 > 0.47323 > -2.11374 > -0.589621 > -0.418874 > 18 > -1.5583 > receptor > 0.999916 > 0.41934756483001073 > 0.12909190941850338 > 0.70960322024151812 > dataset_14281034.dat > 3 > 3.2288367340914981 > 0.58013924852366527 > 5.8775342196593314 $$$$ NNS(=O)(=O)c1cccc(S(N)(=O)=O)c1__q13id86ora3ae OpenBabel03232010413D 15 15 0 0 0 0 0 0 0 0999 V2000 10.7687 -1.8767 21.5913 N 0 5 0 0 0 0 0 0 0 0 0 0 10.7700 -0.3913 22.1462 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5055 -0.2794 23.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8781 0.4250 21.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3142 0.4159 21.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 1.6142 21.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6843 2.1942 21.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9866 1.5709 20.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 0.3697 19.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -0.4183 18.6199 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 0.5476 18.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4476 -1.1759 17.7747 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 -1.5391 19.4747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -2.6081 18.6029 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6362 -0.2158 20.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 1 -1 M END > -62.24689110,-179.37408402,-53.55205701 > 176.28612738,164.08207415,17.50875850,-155.85215398,-119.05302227,8.26823306 -0.20136450,20.42859157,-0.34784242,0.58651682,-2.76469065 > NNS(=O)(=O)c1cccc(S(N)(=O)=O)c1 > 2.15356e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391051/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -19.8275 > -13.2459 > 1 > -2.40414 > 0.0249099 > 5 > -15.5964 > -0.883063 > 0.961433 > 2.07056 > 2.66703 > 0 > 0 > 0 > 0 > -0.0738478 > -1.60755 > 0.0640956 > > 0 > -7.54302 > 0 > 0.30256 > -2.08921 > -0.590991 > -0.502868 > 15 > -1.32183 > receptor > 0.994511 > 0.37994399702225484 > 0.080415516980289467 > 0.6794724770642202 > dataset_14281034.dat > 3 > 2.8855273166204922 > 0.49549673232914465 > 5.2755579009118412 $$$$ NCCCc1cccc(S(N)(=O)=O)c1__03ijinwaodgqv OpenBabel03232010413D 14 14 0 0 0 0 0 0 0 0999 V2000 13.4015 -2.3479 22.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5484 -0.9203 21.3319 S 0 0 0 0 0 0 0 0 0 0 0 0 14.7248 -0.2436 21.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 -1.2823 19.9448 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1341 0.0070 21.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8544 -0.3788 21.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7587 0.3844 21.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 1.5191 22.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2259 1.8986 23.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4361 3.1220 23.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 4.4096 23.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6519 5.3487 23.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9951 4.9351 23.2471 N 0 3 0 0 0 0 0 0 0 0 0 0 12.3242 1.1352 22.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 13 1 M END > -65.44087593,-179.81247984,-55.68535511 > -78.36757205,-70.57684923,-87.72179278,-141.85908371,84.77781334,170.79007740 12.43527547,1.06524627,22.24721337,-1.42037386,0.08887060,0.35300423 > NCCCc1cccc(S(N)(=O)=O)c1 > 3.30576e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391077/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -23.2665 > -17.7225 > 1 > -2.27514 > 0.00306414 > 5 > -20.4024 > -1.26589 > 1.97919 > 4.83267 > 3.6054 > 0 > 0 > 0 > 0 > -0.437147 > -0.901314 > 0.141371 > > 0 > -7.52316 > 0 > 0.309301 > -2.05443 > -0.692762 > -0.537369 > 14 > -1.66189 > receptor > 0.991820 > 0.38849142663752517 > 0.18980958461431205 > 0.58717326866073827 > dataset_14281034.dat > 13 > 3.0413546184469937 > 0.78669405990691277 > 5.2960151769870745 $$$$ Cc1ccnc(CNC(C)C(N)=NO)c1__v4nyoymelutz3 OpenBabel03232010423D 15 15 0 0 0 0 0 0 0 0999 V2000 9.2139 -2.9802 24.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0991 -2.1704 23.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2280 -2.7245 23.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0083 -1.9179 22.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7521 -0.6123 22.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6581 -0.0773 22.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3449 1.3883 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4284 2.2720 22.9284 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1640 3.7130 22.7282 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4621 4.3291 23.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4635 4.4953 22.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3650 5.4973 21.6446 N 0 0 0 0 0 0 0 0 0 0 0 0 13.5338 4.1194 23.1980 N 0 3 0 0 0 0 0 0 0 0 0 0 14.7613 4.7635 23.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8064 -0.8261 23.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 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 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 13 1 M END > -64.16141970,-179.41095937,-55.53692087 > -62.42262844,-178.56655032,90.99215247,144.02791710,85.50479733,11.49053963 1.43765904,22.98859472,1.92394265,-0.26219931,3.13064469 > Cc1ccnc(CNC(C)C(N)=NO)c1 > 2.0913e+07 > /data/dnb02/galaxy_db/job_working_directory/007/391/7391119/working > rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) > libRbt.so (2013.1, Build901 2013/11/27) > /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm > receptor.prm > -26.7755 > -16.8483 > 1 > -2.8702 > 0 > 4 > -16.4896 > -1.12322 > -2.39747 > -2.92438 > 5.99367 > 0.205736 > -0.206252 > 0 > 0 > -1.63479 > 0.35892 > -0.159831 > > 0 > -7.52979 > 0 > 0.257202 > -2.05998 > -0.65447 > -0.501986 > 15 > -1.78504 > receptor > 0.999259 > 0.28663209120316702 > 0.016026521684641831 > 0.55723766072169223 > dataset_14281034.dat > 2 > 3.0809938036440676 > 0.33134726062660352 > 5.8306403466615304 $$$$