CCC(O)CNC(=O)Nc1ccccc1 RxDock 11172211243D librxdock.so/0.1.0 18 18 0 0 0 0 0 0 0 0999 V2000 12.3013 9.3555 27.2787 C 0 0 0 0 0 0 11.7872 8.5686 26.0820 C 0 0 0 0 0 0 12.5758 7.2772 25.8127 C 0 0 0 0 0 0 12.4307 6.3721 26.9138 O 0 0 0 0 0 0 12.0497 6.5998 24.5354 C 0 0 0 0 0 0 12.8544 5.4593 24.1166 N 0 0 0 0 0 0 12.2725 4.2261 23.9466 C 0 0 0 0 0 0 11.0702 4.0664 24.1332 O 0 0 0 0 0 0 13.1774 3.2420 23.6158 N 0 0 0 0 0 0 12.8553 1.8785 23.4032 C 0 0 0 0 0 0 11.6193 1.3245 23.7533 C 0 0 0 0 0 0 11.3640 -0.0382 23.5747 C 0 0 0 0 0 0 12.3350 -0.8624 23.0266 C 0 0 0 0 0 0 13.5629 -0.3217 22.6462 C 0 0 0 0 0 0 13.8194 1.0446 22.8243 C 0 0 0 0 0 0 12.9729 5.5871 26.7240 H 0 0 0 0 0 0 13.7760 5.6409 23.7467 H 0 0 0 0 0 0 14.1536 3.4715 23.7213 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > 63.74765155,-177.57257245,172.70078464,123.99820344,-12.60925405,12.40266256 4.03400181,24.45452205,1.62421934,0.46762555,0.36899542 > CCC(O)CNC(=O)Nc1ccccc1 > 1.43299e+09 > /scratch/snx3000/sbray/srv/galaxy/jobs/000/574/working > rbdock/0.1.0 > librxdock.so/0.1.0 > /usr/local/share/rxdock-2013.1.1_148c5bd1-1/data/scripts/dock.prm > receptor.prm > -8.47547 > -11.6152 > 1 > -0.93048 > 0 > 4 > -17.8516 > -0.77435 > 0.0233341 > 1.09825 > 1.96027 > 0 > 0 > 0 > 0 > -0.52579 > -0.167101 > 0.00155561 > 3.11645 > 3.11645 > 0 > 1.59587 > 0.367417 > 1.15316 > 0 > 0 > 0.207763 > 0 > 0 > 0 > 0 > 15 > -0.565031 $$$$ CCC(O)CNC(=O)Nc1ccccc1 RxDock 11172211243D librxdock.so/0.1.0 18 18 0 0 0 0 0 0 0 0999 V2000 12.0675 9.3068 27.1620 C 0 0 0 0 0 0 11.4934 8.3246 26.1514 C 0 0 0 0 0 0 12.5048 7.2673 25.6810 C 0 0 0 0 0 0 12.8881 6.4291 26.7780 O 0 0 0 0 0 0 11.8760 6.3950 24.5807 C 0 0 0 0 0 0 12.7513 5.3213 24.1281 N 0 0 0 0 0 0 12.2520 4.0558 23.9343 C 0 0 0 0 0 0 11.0653 3.8110 24.1276 O 0 0 0 0 0 0 13.2177 3.1429 23.5725 N 0 0 0 0 0 0 12.9860 1.7660 23.3308 C 0 0 0 0 0 0 13.9199 0.9357 22.7017 C 0 0 0 0 0 0 13.6275 -0.4050 22.4352 C 0 0 0 0 0 0 12.4040 -0.9388 22.8104 C 0 0 0 0 0 0 11.4720 -0.1326 23.4634 C 0 0 0 0 0 0 11.7646 1.2115 23.7317 C 0 0 0 0 0 0 13.4193 6.9678 27.3894 H 0 0 0 0 0 0 13.6548 5.5732 23.7545 H 0 0 0 0 0 0 14.1773 3.4354 23.6748 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > 64.60673044,-69.15783888,-177.05440713,136.18297300,166.21224843,12.41890543 3.92857753,24.38804677,1.64099916,0.21353865,0.39021674 > CCC(O)CNC(=O)Nc1ccccc1 > 1.43299e+09 > /scratch/snx3000/sbray/srv/galaxy/jobs/000/574/working > rbdock/0.1.0 > librxdock.so/0.1.0 > /usr/local/share/rxdock-2013.1.1_148c5bd1-1/data/scripts/dock.prm > receptor.prm > -8.06475 > -11.9857 > 1 > -0.850889 > 0 > 4 > -18.4927 > -0.799048 > 0.711451 > 1.2304 > 1.96027 > 0 > 0 > 0 > 0 > 0.0962504 > -0.167101 > 0.0474301 > 3.20952 > 3.20952 > 0 > 1.3473 > 0.521363 > 1.34087 > 0 > 0 > 0.213968 > 0 > 0 > 0 > 0 > 15 > -0.53765 $$$$ CCC(O)CNC(=O)Nc1ccccc1 RxDock 11172211243D librxdock.so/0.1.0 18 18 0 0 0 0 0 0 0 0999 V2000 9.4577 6.9565 26.4837 C 0 0 0 0 0 0 9.9711 7.2164 25.0750 C 0 0 0 0 0 0 10.6932 6.0105 24.4533 C 0 0 0 0 0 0 10.8978 6.2272 23.0518 O 0 0 0 0 0 0 12.0587 5.8110 25.1334 C 0 0 0 0 0 0 12.9003 4.8325 24.4566 N 0 0 0 0 0 0 12.3909 3.6054 24.1058 C 0 0 0 0 0 0 11.2224 3.3172 24.3451 O 0 0 0 0 0 0 13.3290 2.7729 23.5369 N 0 0 0 0 0 0 13.0831 1.4468 23.1019 C 0 0 0 0 0 0 11.8079 0.8714 23.0964 C 0 0 0 0 0 0 11.6194 -0.4585 22.7095 C 0 0 0 0 0 0 12.7011 -1.2261 22.3053 C 0 0 0 0 0 0 13.9754 -0.6602 22.2782 C 0 0 0 0 0 0 14.1652 0.6733 22.6652 C 0 0 0 0 0 0 10.0229 6.2660 22.6285 H 0 0 0 0 0 0 13.7729 5.1515 24.0616 H 0 0 0 0 0 0 14.2929 3.0592 23.6128 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > 168.02078278,-64.70991199,-170.33299253,-48.59992954,5.90883957,11.96958206 3.31155997,23.82153614,1.92009645,0.18755671,0.28148472 > CCC(O)CNC(=O)Nc1ccccc1 > 1.43299e+09 > /scratch/snx3000/sbray/srv/galaxy/jobs/000/574/working > rbdock/0.1.0 > librxdock.so/0.1.0 > /usr/local/share/rxdock-2013.1.1_148c5bd1-1/data/scripts/dock.prm > receptor.prm > -7.42947 > -11.3432 > 1 > -0.857005 > 0 > 4 > -17.8294 > -0.756216 > 0.878296 > 0.509609 > 1.96027 > 0 > 0 > 0 > 0 > 0.623492 > -0.167101 > 0.0585531 > 3.03547 > 3.03547 > 0.0049414 > 0.641021 > 0.958926 > 1.43058 > 0 > 0 > 0.202365 > 0 > 0 > 0 > 0 > 15 > -0.495298 $$$$ CCC(O)CNC(=O)Nc1ccccc1 RxDock 11172211243D librxdock.so/0.1.0 18 18 0 0 0 0 0 0 0 0999 V2000 11.9469 -1.4637 23.2070 C 0 0 0 0 0 0 12.0100 -0.1041 22.5265 C 0 0 0 0 0 0 12.8120 0.9412 23.3180 C 0 0 0 0 0 0 14.1760 0.5221 23.4469 O 0 0 0 0 0 0 12.7712 2.2946 22.5875 C 0 0 0 0 0 0 13.1795 3.4134 23.4272 N 0 0 0 0 0 0 12.2348 4.2318 23.9983 C 0 0 0 0 0 0 11.0375 4.0300 23.8212 O 0 0 0 0 0 0 12.7826 5.2793 24.7050 N 0 0 0 0 0 0 12.0419 6.2841 25.3756 C 0 0 0 0 0 0 10.6588 6.2077 25.5714 C 0 0 0 0 0 0 9.9604 7.2479 26.1913 C 0 0 0 0 0 0 10.6382 8.3711 26.6403 C 0 0 0 0 0 0 12.0210 8.4517 26.4782 C 0 0 0 0 0 0 12.7221 7.4089 25.8575 C 0 0 0 0 0 0 14.5368 0.4117 22.5504 H 0 0 0 0 0 0 14.1347 3.4364 23.7533 H 0 0 0 0 0 0 13.7682 5.4470 24.5735 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > 62.35800596,58.85808914,164.06897289,-100.59665744,10.39734431,12.12182656 4.04244119,24.40351152,1.39460196,-0.16268259,-2.77390660 > CCC(O)CNC(=O)Nc1ccccc1 > 1.43299e+09 > /scratch/snx3000/sbray/srv/galaxy/jobs/000/574/working > rbdock/0.1.0 > librxdock.so/0.1.0 > /usr/local/share/rxdock-2013.1.1_148c5bd1-1/data/scripts/dock.prm > receptor.prm > -6.63935 > -10.5315 > 1 > -1.18364 > 0 > 4 > -15.9071 > -0.702101 > -0.0140061 > 0.108438 > 1.96027 > 0 > 0 > 0 > 0 > -0.0682251 > -0.167101 > -0.000933743 > 3.90617 > 3.90617 > 0.000326544 > 2.29529 > 0.71014 > 0.872134 > 0.0282757 > 0 > 0.260411 > 0 > 0 > 0 > 0 > 15 > -0.442623 $$$$ CCC(O)CNC(=O)Nc1ccccc1 RxDock 11172211243D librxdock.so/0.1.0 18 18 0 0 0 0 0 0 0 0999 V2000 12.0173 7.1708 26.1843 C 0 0 0 0 0 0 12.5348 7.0371 24.7596 C 0 0 0 0 0 0 12.4694 5.6011 24.2155 C 0 0 0 0 0 0 11.1048 5.2050 24.0321 O 0 0 0 0 0 0 13.2000 5.5201 22.8640 C 0 0 0 0 0 0 13.8859 4.2511 22.6566 N 0 0 0 0 0 0 13.1836 3.0704 22.6914 C 0 0 0 0 0 0 11.9721 3.0642 22.8860 O 0 0 0 0 0 0 13.9850 1.9599 22.5454 N 0 0 0 0 0 0 13.5283 0.6186 22.5640 C 0 0 0 0 0 0 14.3360 -0.4658 22.2050 C 0 0 0 0 0 0 13.8274 -1.7677 22.1863 C 0 0 0 0 0 0 12.5090 -2.0055 22.5439 C 0 0 0 0 0 0 11.6975 -0.9395 22.9312 C 0 0 0 0 0 0 12.2067 0.3660 22.9509 C 0 0 0 0 0 0 11.1061 4.3180 23.6328 H 0 0 0 0 0 0 14.8197 4.2751 22.2739 H 0 0 0 0 0 0 14.9796 2.1067 22.6236 H 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 M END > 68.38697836,176.28254946,145.22312647,58.18206768,169.64703277,12.80309472 2.73030712,23.25041414,1.69733594,0.53692067,0.21846698 > CCC(O)CNC(=O)Nc1ccccc1 > 1.43299e+09 > /scratch/snx3000/sbray/srv/galaxy/jobs/000/574/working > rbdock/0.1.0 > librxdock.so/0.1.0 > /usr/local/share/rxdock-2013.1.1_148c5bd1-1/data/scripts/dock.prm > receptor.prm > -10.9765 > -12.8744 > 1 > -0.777996 > 0 > 4 > -19.6293 > -0.858296 > -0.906155 > 3.90109 > 1.96027 > -0.975387 > 0 > 0 > 0 > 0.459618 > -0.167101 > -0.0604103 > 2.80412 > 2.80412 > 0.513959 > 0.681285 > 0.443716 > 1.05873 > 0.0340501 > 0.0723782 > 0.186941 > 0 > 0 > 0 > 0 > 15 > -0.731765 $$$$