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*** ***elNémo ID: 250130174007133072Job options:ID = 250130174007133072 JOBID = USERID = unknown PRIVAT = 0 NMODES = 5 DQMIN = -100 DQMAX = 100 DQSTEP = 20 DOGRAPHS = on DOPROJMODS = 0 DORMSD = 0 NRBL = 0 CUTOFF = 0 CAONLY = 0 Input data for this run:REMARK Energy: 31.8345 REMARK SimpleFitness: 31.8345 REMARK FullFitness: -1227.1229 REMARK InterFull: -32.4751 REMARK IntraFull: 60.4872 REMARK solvFull: -1425.43 REMARK surfFull: 170.295 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.43 REMARK deltaGcompsolvnonpol: 170.295 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8151 REMARK deltaGligsolvnonpol: 7.4866 REMARK deltaGvdw: -32.4751 REMARK deltaGelec: 0.0 REMARK deltaG: -6.681442 REMARK Cluster: 0 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 23.406 7.488 8.326 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.953 7.912 7.103 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.201 8.541 7.056 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.917 8.731 8.238 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.376 8.330 9.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.120 7.725 9.512 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.451 3.371 9.297 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.600 4.582 9.366 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.414 5.480 9.587 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.533 6.828 9.657 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.532 7.554 9.838 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.782 7.349 9.528 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.925 6.662 9.279 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.100 7.415 9.098 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.115 6.712 8.334 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.176 9.290 8.167 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.082 8.493 10.640 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.327 5.283 8.795 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.422 4.756 8.932 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.062 4.545 9.026 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.152 3.170 9.066 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.941 5.293 9.197 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.450 5.000 9.689 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.854 8.429 9.590 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.760 6.649 7.300 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.418 7.727 6.178 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.622 8.844 6.104 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.493 9.285 9.088 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.513 8.111 11.337 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.701 7.393 10.454 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.242 2.843 9.216 1.00 0.00 LIG TER REMARK Energy: 31.6855 REMARK SimpleFitness: 31.6855 REMARK FullFitness: -1226.9855 REMARK InterFull: -32.3382 REMARK IntraFull: 60.3716 REMARK solvFull: -1425.32 REMARK surfFull: 170.301 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.32 REMARK deltaGcompsolvnonpol: 170.301 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8031 REMARK deltaGligsolvnonpol: 7.48757 REMARK deltaGvdw: -32.3382 REMARK deltaGelec: 0.0 REMARK deltaG: -6.662011 REMARK Cluster: 0 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 23.446 7.507 8.321 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.003 7.923 7.100 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.234 8.583 7.062 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.928 8.810 8.251 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.382 8.408 9.476 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.139 7.774 9.514 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.584 3.287 9.327 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.703 4.503 9.363 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.491 5.374 9.540 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.571 6.727 9.555 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.546 7.431 9.665 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.811 7.275 9.459 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.978 6.612 9.253 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.137 7.391 9.077 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.171 6.705 8.322 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.168 9.411 8.190 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.069 8.596 10.659 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.414 5.284 8.791 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.521 4.782 8.926 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.166 4.520 9.033 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.287 3.148 9.095 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.027 5.243 9.190 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.537 4.873 9.633 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.854 8.358 9.490 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.824 6.630 7.286 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.487 7.710 6.170 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.661 8.883 6.111 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.466 9.445 9.117 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.512 8.186 11.348 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.716 7.446 10.455 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.386 2.803 9.254 1.00 0.00 LIG TER REMARK Energy: 31.6833 REMARK SimpleFitness: 31.6833 REMARK FullFitness: -1226.9841 REMARK InterFull: -32.2793 REMARK IntraFull: 60.3191 REMARK solvFull: -1425.33 REMARK surfFull: 170.306 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.33 REMARK deltaGcompsolvnonpol: 170.306 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8058 REMARK deltaGligsolvnonpol: 7.48774 REMARK deltaGvdw: -32.2793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6564293 REMARK Cluster: 0 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 23.450 7.507 8.325 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.008 7.920 7.103 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.237 8.585 7.066 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.926 8.820 8.256 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.380 8.419 9.481 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.139 7.780 9.518 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.586 3.287 9.331 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.705 4.503 9.364 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.494 5.375 9.542 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.574 6.728 9.556 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.549 7.433 9.668 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.814 7.276 9.457 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.980 6.612 9.253 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.140 7.390 9.079 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.174 6.705 8.324 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.163 9.429 8.196 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.062 8.615 10.665 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.416 5.284 8.793 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.523 4.781 8.925 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.168 4.520 9.032 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.288 3.147 9.093 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.029 5.243 9.189 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.539 4.874 9.636 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.857 8.359 9.485 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.827 6.631 7.288 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.495 7.704 6.173 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.664 8.884 6.115 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.456 9.470 9.124 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.506 8.205 11.355 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.714 7.453 10.459 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.386 2.803 9.250 1.00 0.00 LIG TER REMARK Energy: 31.6898 REMARK SimpleFitness: 31.6898 REMARK FullFitness: -1226.9794 REMARK InterFull: -32.3406 REMARK IntraFull: 60.3772 REMARK solvFull: -1425.32 REMARK surfFull: 170.304 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.32 REMARK deltaGcompsolvnonpol: 170.304 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7998 REMARK deltaGligsolvnonpol: 7.48729 REMARK deltaGvdw: -32.3406 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6621294 REMARK Cluster: 0 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 23.451 7.498 8.320 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.001 7.921 7.098 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.233 8.581 7.058 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.932 8.801 8.244 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.393 8.391 9.469 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.150 7.758 9.510 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.578 3.290 9.331 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.699 4.506 9.364 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.491 5.381 9.544 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.575 6.733 9.558 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.551 7.441 9.670 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.816 7.278 9.461 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.981 6.611 9.254 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.142 7.386 9.079 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.174 6.699 8.322 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.172 9.403 8.180 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.085 8.573 10.651 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.412 5.277 8.789 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.518 4.773 8.924 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.162 4.516 9.030 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.279 3.143 9.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.026 5.242 9.189 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.535 4.882 9.640 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.863 8.361 9.492 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.825 6.626 7.286 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.479 7.715 6.170 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.654 8.887 6.106 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.474 9.433 9.106 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.528 8.168 11.342 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.731 7.423 10.451 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.377 2.801 9.246 1.00 0.00 LIG TER REMARK Energy: 32.215 REMARK SimpleFitness: 32.215 REMARK FullFitness: -1226.703 REMARK InterFull: -31.5544 REMARK IntraFull: 60.0304 REMARK solvFull: -1425.61 REMARK surfFull: 170.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.61 REMARK deltaGcompsolvnonpol: 170.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8525 REMARK deltaGligsolvnonpol: 7.48476 REMARK deltaGvdw: -31.5544 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5900264 REMARK Cluster: 0 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 23.564 7.617 8.270 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.108 8.139 7.084 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.325 8.828 7.097 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.015 8.979 8.300 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.486 8.463 9.489 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.259 7.801 9.478 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.729 3.394 9.407 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.852 4.610 9.440 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.659 5.482 9.715 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.739 6.835 9.721 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.732 7.538 9.944 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.957 7.385 9.466 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.115 6.720 9.226 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.261 7.501 8.993 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.288 6.816 8.228 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.226 9.638 8.292 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.172 8.574 10.683 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.530 5.383 8.664 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.640 4.875 8.743 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.294 4.624 8.982 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.424 3.255 9.109 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.164 5.350 9.178 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.721 4.980 9.914 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.996 8.468 9.453 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.948 6.768 7.187 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.589 7.997 6.142 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.739 9.221 6.175 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.511 9.626 9.224 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.616 8.120 11.345 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.846 7.392 10.391 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.527 2.916 9.305 1.00 0.00 LIG TER REMARK Energy: 32.215 REMARK SimpleFitness: 32.215 REMARK FullFitness: -1226.703 REMARK InterFull: -31.5544 REMARK IntraFull: 60.0304 REMARK solvFull: -1425.61 REMARK surfFull: 170.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.61 REMARK deltaGcompsolvnonpol: 170.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8525 REMARK deltaGligsolvnonpol: 7.48476 REMARK deltaGvdw: -31.5544 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5900264 REMARK Cluster: 0 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 23.564 7.617 8.270 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.108 8.139 7.084 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.325 8.828 7.097 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.015 8.979 8.300 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.486 8.463 9.489 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.259 7.801 9.478 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.729 3.394 9.407 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.852 4.610 9.440 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.659 5.482 9.715 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.739 6.835 9.721 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.732 7.538 9.944 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.957 7.385 9.466 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.115 6.720 9.226 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.261 7.501 8.993 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.288 6.816 8.228 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.226 9.638 8.292 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.172 8.574 10.683 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.530 5.383 8.664 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.640 4.875 8.743 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.294 4.624 8.982 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.424 3.255 9.109 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.164 5.350 9.178 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.721 4.980 9.914 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.996 8.468 9.453 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.948 6.768 7.187 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.589 7.997 6.142 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.739 9.221 6.175 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.511 9.626 9.224 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.616 8.120 11.345 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.846 7.392 10.391 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.527 2.916 9.305 1.00 0.00 LIG TER REMARK Energy: 32.644 REMARK SimpleFitness: 32.644 REMARK FullFitness: -1226.7013 REMARK InterFull: -30.8758 REMARK IntraFull: 59.6835 REMARK solvFull: -1425.89 REMARK surfFull: 170.381 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.89 REMARK deltaGcompsolvnonpol: 170.381 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9011 REMARK deltaGligsolvnonpol: 7.49374 REMARK deltaGvdw: -30.8758 REMARK deltaGelec: 0.0 REMARK deltaG: -6.545574 REMARK Cluster: 0 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 23.806 7.736 8.364 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.475 8.147 7.198 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.709 8.804 7.277 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.291 9.032 8.525 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.628 8.639 9.694 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.385 8.012 9.615 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.938 3.520 9.337 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.058 4.737 9.364 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.852 5.609 9.575 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.935 6.961 9.598 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.921 7.669 9.769 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.167 7.509 9.418 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.328 6.844 9.195 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.477 7.624 8.989 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.532 6.937 8.264 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.533 9.632 8.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.197 8.828 10.940 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.760 5.502 8.706 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.865 4.980 8.760 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.518 4.747 9.013 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.644 3.383 9.202 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.380 5.473 9.158 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.900 5.109 9.705 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.208 8.593 9.427 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.232 6.893 7.211 1.00 0.00 LIG ATOM 3009 H26 LIG 1 24.046 7.937 6.223 1.00 0.00 LIG ATOM 3010 H27 LIG 1 26.225 9.097 6.370 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.742 9.675 9.530 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.591 8.395 11.572 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.868 7.706 10.515 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.743 3.052 9.391 1.00 0.00 LIG TER REMARK Energy: 31.9048 REMARK SimpleFitness: 31.9048 REMARK FullFitness: -1226.2084 REMARK InterFull: -31.0892 REMARK IntraFull: 59.8219 REMARK solvFull: -1425.27 REMARK surfFull: 170.329 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.27 REMARK deltaGcompsolvnonpol: 170.329 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.837 REMARK deltaGligsolvnonpol: 7.49265 REMARK deltaGvdw: -31.0892 REMARK deltaGelec: 0.0 REMARK deltaG: -6.536557 REMARK Cluster: 0 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 23.376 7.591 8.414 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.039 7.914 7.217 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.231 8.643 7.233 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.777 9.038 8.453 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.133 8.717 9.653 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.934 8.001 9.637 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.646 3.207 9.344 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.720 4.426 9.355 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.472 5.255 9.482 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.501 6.609 9.468 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.446 7.276 9.525 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.723 7.201 9.406 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.919 6.578 9.246 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.051 7.397 9.087 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.131 6.746 8.365 1.00 0.00 LIG ATOM 2999 O14 LIG 1 26.968 9.735 8.450 1.00 0.00 LIG ATOM 3000 O16 LIG 1 25.677 9.082 10.870 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.413 5.333 8.833 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.534 4.852 8.925 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.187 4.529 9.063 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.350 3.160 9.119 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.021 5.212 9.198 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.534 4.720 9.551 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.725 8.286 9.414 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.820 6.666 7.318 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.632 7.586 6.266 1.00 0.00 LIG ATOM 3010 H27 LIG 1 25.737 8.879 6.303 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.153 9.899 9.392 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.125 8.640 11.542 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.433 7.743 10.563 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.458 2.788 9.271 1.00 0.00 LIG TER REMARK Energy: 32.7708 REMARK SimpleFitness: 32.7708 REMARK FullFitness: -1224.8254 REMARK InterFull: -29.1218 REMARK IntraFull: 59.6194 REMARK solvFull: -1425.6 REMARK surfFull: 170.277 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.6 REMARK deltaGcompsolvnonpol: 170.277 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.786 REMARK deltaGligsolvnonpol: 7.47838 REMARK deltaGvdw: -29.1218 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3773255 REMARK Cluster: 0 REMARK ClusterRank: 8 ATOM 2984 C10 LIG 1 23.399 7.700 8.621 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.234 7.891 7.506 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.426 8.614 7.614 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.794 9.147 8.849 1.00 0.00 LIG ATOM 2988 C15 LIG 1 24.975 8.966 9.970 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.785 8.244 9.860 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.702 3.224 9.305 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.755 4.445 9.343 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.497 5.252 9.497 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.509 6.607 9.516 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.449 7.262 9.613 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.719 7.218 9.454 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.923 6.615 9.278 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.043 7.454 9.173 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.164 6.846 8.477 1.00 0.00 LIG ATOM 2999 O14 LIG 1 26.983 9.839 8.947 1.00 0.00 LIG ATOM 3000 O16 LIG 1 25.329 9.485 11.200 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.441 5.412 8.890 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.561 4.926 8.971 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.220 4.588 9.064 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.402 3.222 9.121 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.043 5.253 9.201 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.568 4.704 9.577 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.707 8.301 9.507 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.897 6.821 7.414 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.967 7.452 6.551 1.00 0.00 LIG ATOM 3010 H27 LIG 1 26.066 8.744 6.747 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.032 10.098 9.885 1.00 0.00 LIG ATOM 3012 H29 LIG 1 24.698 9.091 11.831 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.159 8.090 10.733 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.512 2.836 9.252 1.00 0.00 LIG TER REMARK Energy: 33.3606 REMARK SimpleFitness: 33.3606 REMARK FullFitness: -1223.2335 REMARK InterFull: -27.1815 REMARK IntraFull: 59.682 REMARK solvFull: -1425.99 REMARK surfFull: 170.256 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.99 REMARK deltaGcompsolvnonpol: 170.256 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6937 REMARK deltaGligsolvnonpol: 7.46491 REMARK deltaGvdw: -27.1815 REMARK deltaGelec: 0.0 REMARK deltaG: -6.224003 REMARK Cluster: 0 REMARK ClusterRank: 9 ATOM 2984 C10 LIG 1 23.207 7.716 8.798 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.148 7.838 7.760 1.00 0.00 LIG ATOM 2986 C12 LIG 1 25.305 8.603 7.923 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.530 9.256 9.134 1.00 0.00 LIG ATOM 2988 C15 LIG 1 24.607 9.144 10.180 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.456 8.368 10.021 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.577 3.139 9.297 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.604 4.361 9.311 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.321 5.140 9.380 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.299 6.493 9.406 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.217 7.118 9.441 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.499 7.130 9.405 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.724 6.555 9.290 1.00 0.00 LIG ATOM 2997 O8 LIG 1 20.828 7.419 9.228 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.997 6.838 8.589 1.00 0.00 LIG ATOM 2999 O14 LIG 1 26.681 10.002 9.283 1.00 0.00 LIG ATOM 3000 O16 LIG 1 24.815 9.783 11.387 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.287 5.406 8.996 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.413 4.934 9.084 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.074 4.558 9.108 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.277 3.193 9.089 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.879 5.195 9.213 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.401 4.571 9.386 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.460 8.213 9.447 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.786 6.815 7.514 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.982 7.323 6.820 1.00 0.00 LIG ATOM 3010 H27 LIG 1 26.023 8.684 7.114 1.00 0.00 LIG ATOM 3011 H28 LIG 1 26.622 10.349 10.192 1.00 0.00 LIG ATOM 3012 H29 LIG 1 24.097 9.469 11.965 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.751 8.267 10.839 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.392 2.787 9.181 1.00 0.00 LIG TER REMARK Energy: 40.0801 REMARK SimpleFitness: 40.0801 REMARK FullFitness: -1222.626 REMARK InterFull: -24.2748 REMARK IntraFull: 59.2158 REMARK solvFull: -1428.25 REMARK surfFull: 170.683 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.25 REMARK deltaGcompsolvnonpol: 170.683 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8471 REMARK deltaGligsolvnonpol: 7.51095 REMARK deltaGvdw: -24.2748 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0419145 REMARK Cluster: 0 REMARK ClusterRank: 10 ATOM 2984 C10 LIG 1 24.969 8.512 8.659 1.00 0.00 LIG ATOM 2985 C11 LIG 1 25.848 8.773 7.594 1.00 0.00 LIG ATOM 2986 C12 LIG 1 27.145 9.242 7.832 1.00 0.00 LIG ATOM 2987 C13 LIG 1 27.567 9.453 9.147 1.00 0.00 LIG ATOM 2988 C15 LIG 1 26.704 9.194 10.217 1.00 0.00 LIG ATOM 2989 C17 LIG 1 25.411 8.737 9.974 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.369 5.257 9.213 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.712 6.428 9.314 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.685 7.505 9.534 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.020 8.817 9.601 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.155 9.702 9.770 1.00 0.00 LIG ATOM 2995 C6 LIG 1 20.339 9.126 9.487 1.00 0.00 LIG ATOM 2996 C7 LIG 1 21.352 8.267 9.218 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.621 8.833 9.036 1.00 0.00 LIG ATOM 2998 C9 LIG 1 23.591 7.958 8.400 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.835 9.946 9.371 1.00 0.00 LIG ATOM 3000 O16 LIG 1 27.102 9.381 11.528 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.518 6.495 8.801 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.474 5.735 8.733 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.151 5.993 9.094 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.012 4.632 9.288 1.00 0.00 LIG ATOM 3005 C22 LIG 1 21.158 6.912 9.180 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.653 7.187 9.614 1.00 0.00 LIG ATOM 3007 H24 LIG 1 20.592 10.177 9.567 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.394 7.987 7.323 1.00 0.00 LIG ATOM 3009 H26 LIG 1 25.520 8.604 6.573 1.00 0.00 LIG ATOM 3010 H27 LIG 1 27.817 9.440 7.004 1.00 0.00 LIG ATOM 3011 H28 LIG 1 28.889 10.021 10.341 1.00 0.00 LIG ATOM 3012 H29 LIG 1 26.348 9.085 12.068 1.00 0.00 LIG ATOM 3013 H30 LIG 1 24.731 8.557 10.796 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.050 4.486 9.374 1.00 0.00 LIG TER REMARK Energy: 40.0801 REMARK SimpleFitness: 40.0801 REMARK FullFitness: -1222.626 REMARK InterFull: -24.2748 REMARK IntraFull: 59.2158 REMARK solvFull: -1428.25 REMARK surfFull: 170.683 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.25 REMARK deltaGcompsolvnonpol: 170.683 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8471 REMARK deltaGligsolvnonpol: 7.51095 REMARK deltaGvdw: -24.2748 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0419145 REMARK Cluster: 0 REMARK ClusterRank: 11 ATOM 2984 C10 LIG 1 24.969 8.512 8.659 1.00 0.00 LIG ATOM 2985 C11 LIG 1 25.848 8.773 7.594 1.00 0.00 LIG ATOM 2986 C12 LIG 1 27.145 9.242 7.832 1.00 0.00 LIG ATOM 2987 C13 LIG 1 27.567 9.453 9.147 1.00 0.00 LIG ATOM 2988 C15 LIG 1 26.704 9.194 10.217 1.00 0.00 LIG ATOM 2989 C17 LIG 1 25.411 8.737 9.974 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.369 5.257 9.213 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.712 6.428 9.314 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.685 7.505 9.534 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.020 8.817 9.601 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.155 9.702 9.770 1.00 0.00 LIG ATOM 2995 C6 LIG 1 20.339 9.126 9.487 1.00 0.00 LIG ATOM 2996 C7 LIG 1 21.352 8.267 9.218 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.621 8.833 9.036 1.00 0.00 LIG ATOM 2998 C9 LIG 1 23.591 7.958 8.400 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.835 9.946 9.371 1.00 0.00 LIG ATOM 3000 O16 LIG 1 27.102 9.381 11.528 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.518 6.495 8.801 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.474 5.735 8.733 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.151 5.993 9.094 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.012 4.632 9.288 1.00 0.00 LIG ATOM 3005 C22 LIG 1 21.158 6.912 9.180 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.653 7.187 9.614 1.00 0.00 LIG ATOM 3007 H24 LIG 1 20.592 10.177 9.567 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.394 7.987 7.323 1.00 0.00 LIG ATOM 3009 H26 LIG 1 25.520 8.604 6.573 1.00 0.00 LIG ATOM 3010 H27 LIG 1 27.817 9.440 7.004 1.00 0.00 LIG ATOM 3011 H28 LIG 1 28.889 10.021 10.341 1.00 0.00 LIG ATOM 3012 H29 LIG 1 26.348 9.085 12.068 1.00 0.00 LIG ATOM 3013 H30 LIG 1 24.731 8.557 10.796 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.050 4.486 9.374 1.00 0.00 LIG TER REMARK Energy: 33.8457 REMARK SimpleFitness: 33.8457 REMARK FullFitness: -1222.4626 REMARK InterFull: -26.3019 REMARK IntraFull: 60.2773 REMARK solvFull: -1426.74 REMARK surfFull: 170.302 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1426.74 REMARK deltaGcompsolvnonpol: 170.302 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.2957 REMARK deltaGligsolvnonpol: 7.45447 REMARK deltaGvdw: -26.3019 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1445103 REMARK Cluster: 0 REMARK ClusterRank: 12 ATOM 2984 C10 LIG 1 23.002 7.842 8.972 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.168 8.483 10.216 1.00 0.00 LIG ATOM 2986 C12 LIG 1 24.289 9.276 10.475 1.00 0.00 LIG ATOM 2987 C13 LIG 1 25.267 9.422 9.493 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.121 8.789 8.253 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.997 8.002 7.992 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.494 3.131 9.292 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.487 4.352 9.318 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.183 5.096 9.385 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.121 6.447 9.441 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.023 7.039 9.493 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.303 7.118 9.429 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.544 6.576 9.326 1.00 0.00 LIG ATOM 2997 O8 LIG 1 20.619 7.474 9.287 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.828 6.936 8.686 1.00 0.00 LIG ATOM 2999 O14 LIG 1 26.376 10.195 9.773 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.084 8.920 7.271 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.145 5.499 9.058 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.281 5.047 9.134 1.00 0.00 LIG ATOM 3003 C20 LIG 1 20.952 4.618 9.137 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.190 3.259 9.105 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.740 5.223 9.243 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.280 4.504 9.372 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.235 8.199 9.468 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.661 6.939 7.604 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.422 8.361 10.994 1.00 0.00 LIG ATOM 3010 H27 LIG 1 24.399 9.761 11.439 1.00 0.00 LIG ATOM 3011 H28 LIG 1 26.904 10.165 8.955 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.758 8.397 6.517 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.889 7.505 7.033 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.316 2.828 9.197 1.00 0.00 LIG TER REMARK Energy: 35.7327 REMARK SimpleFitness: 35.7327 REMARK FullFitness: -1221.8472 REMARK InterFull: -25.0952 REMARK IntraFull: 59.4289 REMARK solvFull: -1426.45 REMARK surfFull: 170.269 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1426.45 REMARK deltaGcompsolvnonpol: 170.269 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6989 REMARK deltaGligsolvnonpol: 7.4719 REMARK deltaGvdw: -25.0952 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0539017 REMARK Cluster: 0 REMARK ClusterRank: 13 ATOM 2984 C10 LIG 1 23.898 8.134 8.832 1.00 0.00 LIG ATOM 2985 C11 LIG 1 24.903 8.311 7.864 1.00 0.00 LIG ATOM 2986 C12 LIG 1 26.077 9.013 8.160 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.254 9.550 9.436 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.262 9.393 10.409 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.095 8.686 10.113 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.304 3.538 9.259 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.318 4.760 9.294 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.035 5.523 9.444 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.002 6.878 9.467 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.919 7.492 9.573 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.192 7.528 9.401 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.416 6.966 9.218 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.505 7.844 9.121 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.695 7.273 8.512 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.428 10.219 9.725 1.00 0.00 LIG ATOM 3000 O16 LIG 1 25.418 9.913 11.681 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.982 5.823 8.865 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.102 5.334 8.827 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.781 4.980 9.097 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.002 3.633 9.305 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.582 5.610 9.169 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.129 4.938 9.520 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.145 8.609 9.467 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.526 7.298 7.430 1.00 0.00 LIG ATOM 3009 H26 LIG 1 24.781 7.874 6.879 1.00 0.00 LIG ATOM 3010 H27 LIG 1 26.847 9.127 7.404 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.343 10.465 10.664 1.00 0.00 LIG ATOM 3012 H29 LIG 1 24.634 9.612 12.172 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.342 8.546 10.881 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.118 3.234 9.430 1.00 0.00 LIG TER REMARK Energy: 37.5251 REMARK SimpleFitness: 37.5251 REMARK FullFitness: -1220.6042 REMARK InterFull: -23.9552 REMARK IntraFull: 60.0341 REMARK solvFull: -1426.92 REMARK surfFull: 170.237 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1426.92 REMARK deltaGcompsolvnonpol: 170.237 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5193 REMARK deltaGligsolvnonpol: 7.48079 REMARK deltaGvdw: -23.9552 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9896865 REMARK Cluster: 0 REMARK ClusterRank: 14 ATOM 2984 C10 LIG 1 23.997 8.294 8.918 1.00 0.00 LIG ATOM 2985 C11 LIG 1 25.090 8.429 8.042 1.00 0.00 LIG ATOM 2986 C12 LIG 1 26.270 9.061 8.452 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.344 9.601 9.740 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.251 9.507 10.615 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.088 8.852 10.211 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.399 3.732 9.305 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.425 4.956 9.338 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.155 5.727 9.558 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.142 7.080 9.641 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.092 7.702 9.905 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.316 7.723 9.403 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.530 7.157 9.198 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.605 8.038 9.039 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.816 7.457 8.489 1.00 0.00 LIG ATOM 2999 O14 LIG 1 27.514 10.215 10.141 1.00 0.00 LIG ATOM 3000 O16 LIG 1 25.289 10.034 11.895 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.085 5.993 8.797 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.195 5.485 8.689 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.886 5.166 9.079 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.099 3.821 9.292 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.691 5.798 9.168 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.251 5.153 9.714 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.280 8.804 9.432 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.718 7.528 7.398 1.00 0.00 LIG ATOM 3009 H26 LIG 1 25.036 8.008 7.042 1.00 0.00 LIG ATOM 3010 H27 LIG 1 27.124 9.132 7.783 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.315 10.524 11.043 1.00 0.00 LIG ATOM 3012 H29 LIG 1 24.428 9.807 12.294 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.258 8.748 10.905 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.212 3.439 9.444 1.00 0.00 LIG TER REMARK Energy: 40.4896 REMARK SimpleFitness: 40.4896 REMARK FullFitness: -1220.2034 REMARK InterFull: -21.8123 REMARK IntraFull: 60.553 REMARK solvFull: -1429.28 REMARK surfFull: 170.336 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.28 REMARK deltaGcompsolvnonpol: 170.336 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8175 REMARK deltaGligsolvnonpol: 7.48063 REMARK deltaGvdw: -21.8123 REMARK deltaGelec: 0.0 REMARK deltaG: -5.903769 REMARK Cluster: 0 REMARK ClusterRank: 15 ATOM 2984 C10 LIG 1 24.225 8.175 8.815 1.00 0.00 LIG ATOM 2985 C11 LIG 1 25.239 8.155 7.836 1.00 0.00 LIG ATOM 2986 C12 LIG 1 26.531 8.624 8.119 1.00 0.00 LIG ATOM 2987 C13 LIG 1 26.817 9.117 9.394 1.00 0.00 LIG ATOM 2988 C15 LIG 1 25.826 9.130 10.390 1.00 0.00 LIG ATOM 2989 C17 LIG 1 24.543 8.658 10.101 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.666 4.765 9.349 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.974 5.951 9.384 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.915 7.015 9.542 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.177 8.316 9.258 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.258 9.158 9.154 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.488 8.674 9.249 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.555 7.838 9.162 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.822 8.438 9.068 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.859 7.600 8.490 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.091 9.599 9.637 1.00 0.00 LIG ATOM 3000 O16 LIG 1 26.079 9.596 11.670 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.794 6.128 8.859 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.768 5.388 8.829 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.423 5.589 9.081 1.00 0.00 LIG ATOM 3004 O21 LIG 1 21.312 4.216 9.186 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.401 6.477 9.175 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.904 6.677 9.734 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.682 9.740 9.202 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.712 7.644 7.403 1.00 0.00 LIG ATOM 3009 H26 LIG 1 25.025 7.768 6.844 1.00 0.00 LIG ATOM 3010 H27 LIG 1 27.310 8.609 7.359 1.00 0.00 LIG ATOM 3011 H28 LIG 1 28.070 9.938 10.552 1.00 0.00 LIG ATOM 3012 H29 LIG 1 25.261 9.412 12.178 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.780 8.670 10.874 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.357 4.035 9.298 1.00 0.00 LIG TER REMARK Energy: 31.4949 REMARK SimpleFitness: 31.4949 REMARK FullFitness: -1226.7996 REMARK InterFull: -32.4413 REMARK IntraFull: 60.3548 REMARK solvFull: -1424.97 REMARK surfFull: 170.257 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.97 REMARK deltaGcompsolvnonpol: 170.257 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8122 REMARK deltaGligsolvnonpol: 7.48668 REMARK deltaGvdw: -32.4413 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6538663 REMARK Cluster: 1 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 16.607 7.567 10.337 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.073 7.914 11.589 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.863 8.606 11.686 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.168 8.938 10.523 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.692 8.608 9.267 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.914 7.941 9.172 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.303 3.271 8.945 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.232 4.489 9.020 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.476 5.326 8.917 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.448 6.676 9.025 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.500 7.348 8.975 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.230 7.261 9.174 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.039 6.627 9.323 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.910 7.430 9.568 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.853 6.723 10.268 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.945 9.566 10.638 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.002 8.900 8.107 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.557 5.355 9.684 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.431 4.908 9.520 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.771 4.570 9.356 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.593 3.219 9.141 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.937 5.261 9.265 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.410 4.799 8.776 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.228 8.343 9.241 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.199 6.551 11.293 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.589 7.619 12.497 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.452 8.850 12.660 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.638 9.668 9.719 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.546 8.535 7.383 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.319 7.666 8.206 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.480 2.857 8.942 1.00 0.00 LIG TER REMARK Energy: 31.4905 REMARK SimpleFitness: 31.4905 REMARK FullFitness: -1226.7644 REMARK InterFull: -32.5523 REMARK IntraFull: 60.4189 REMARK solvFull: -1424.88 REMARK surfFull: 170.249 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.88 REMARK deltaGcompsolvnonpol: 170.249 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8131 REMARK deltaGligsolvnonpol: 7.48661 REMARK deltaGvdw: -32.5523 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6595573 REMARK Cluster: 1 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 16.626 7.557 10.335 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.094 7.899 11.590 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.883 8.590 11.690 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.185 8.923 10.530 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.707 8.596 9.272 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.931 7.933 9.173 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.320 3.258 8.947 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.250 4.476 9.021 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.495 5.311 8.923 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.468 6.662 9.027 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.521 7.332 8.981 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.250 7.248 9.166 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.058 6.615 9.318 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.929 7.419 9.560 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.873 6.713 10.263 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.962 9.549 10.649 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.013 8.890 8.114 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.575 5.345 9.680 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.448 4.900 9.513 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.789 4.559 9.355 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.609 3.208 9.140 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.955 5.248 9.261 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.430 4.783 8.788 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.248 8.330 9.228 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.221 6.541 11.287 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.611 7.602 12.495 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.474 8.830 12.666 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.654 9.653 9.730 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.555 8.526 7.388 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.332 7.659 8.205 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.494 2.844 8.939 1.00 0.00 LIG TER REMARK Energy: 31.479 REMARK SimpleFitness: 31.479 REMARK FullFitness: -1226.7224 REMARK InterFull: -32.4968 REMARK IntraFull: 60.3214 REMARK solvFull: -1424.8 REMARK surfFull: 170.253 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.8 REMARK deltaGcompsolvnonpol: 170.253 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8159 REMARK deltaGligsolvnonpol: 7.48781 REMARK deltaGvdw: -32.4968 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6489763 REMARK Cluster: 1 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 16.639 7.566 10.328 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.096 7.893 11.581 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.889 8.592 11.679 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.207 8.948 10.516 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.740 8.636 9.259 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.958 7.962 9.163 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.317 3.249 8.943 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.252 4.467 9.017 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.500 5.297 8.918 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.479 6.648 9.026 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.535 7.314 8.981 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.262 7.239 9.166 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.068 6.610 9.315 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.943 7.419 9.557 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.882 6.717 10.258 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.988 9.584 10.631 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.063 8.955 8.099 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.580 5.350 9.675 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.451 4.908 9.512 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.791 4.559 9.352 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.608 3.207 9.146 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.960 5.244 9.259 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.433 4.765 8.782 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.265 8.321 9.228 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.227 6.544 11.283 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.602 7.580 12.488 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.472 8.822 12.653 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.691 9.705 9.712 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.605 8.589 7.374 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.369 7.700 8.195 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.494 2.840 8.950 1.00 0.00 LIG TER REMARK Energy: 31.4789 REMARK SimpleFitness: 31.4789 REMARK FullFitness: -1226.717 REMARK InterFull: -32.5299 REMARK IntraFull: 60.3429 REMARK solvFull: -1424.78 REMARK surfFull: 170.25 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.78 REMARK deltaGcompsolvnonpol: 170.25 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.812 REMARK deltaGligsolvnonpol: 7.48738 REMARK deltaGvdw: -32.5299 REMARK deltaGelec: 0.0 REMARK deltaG: -6.651365 REMARK Cluster: 1 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 16.638 7.564 10.328 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.096 7.894 11.582 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.889 8.591 11.682 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.204 8.944 10.519 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.735 8.629 9.262 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.954 7.957 9.164 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.315 3.246 8.941 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.250 4.464 9.016 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.499 5.294 8.919 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.478 6.645 9.032 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.535 7.310 8.991 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.262 7.236 9.171 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.067 6.608 9.317 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.942 7.417 9.558 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.880 6.715 10.257 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.985 9.578 10.636 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.053 8.943 8.102 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.578 5.349 9.673 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.449 4.906 9.510 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.789 4.557 9.351 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.606 3.205 9.145 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.959 5.242 9.259 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.431 4.762 8.782 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.266 8.318 9.238 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.225 6.540 11.282 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.604 7.583 12.489 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.473 8.822 12.656 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.685 9.698 9.716 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.594 8.575 7.376 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.363 7.694 8.196 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.492 2.838 8.951 1.00 0.00 LIG TER REMARK Energy: 31.4798 REMARK SimpleFitness: 31.4798 REMARK FullFitness: -1226.7078 REMARK InterFull: -32.5763 REMARK IntraFull: 60.3816 REMARK solvFull: -1424.76 REMARK surfFull: 170.247 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.76 REMARK deltaGcompsolvnonpol: 170.247 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8065 REMARK deltaGligsolvnonpol: 7.48714 REMARK deltaGvdw: -32.5763 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6551275 REMARK Cluster: 1 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 16.637 7.557 10.327 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.098 7.889 11.581 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.890 8.585 11.682 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.202 8.935 10.520 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.731 8.620 9.263 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.951 7.949 9.164 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.315 3.241 8.941 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.250 4.459 9.018 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.499 5.289 8.922 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.478 6.639 9.033 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.535 7.304 8.992 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.262 7.230 9.171 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.067 6.602 9.316 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.941 7.411 9.556 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.879 6.709 10.255 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.981 9.567 10.639 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.047 8.932 8.104 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.578 5.343 9.670 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.450 4.901 9.503 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.790 4.551 9.351 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.607 3.198 9.150 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.959 5.236 9.259 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.431 4.756 8.786 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.265 8.312 9.237 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.225 6.534 11.280 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.608 7.580 12.487 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.476 8.817 12.657 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.679 9.683 9.720 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.588 8.567 7.378 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.358 7.684 8.196 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.493 2.831 8.959 1.00 0.00 LIG TER REMARK Energy: 31.4772 REMARK SimpleFitness: 31.4772 REMARK FullFitness: -1226.6255 REMARK InterFull: -32.6109 REMARK IntraFull: 60.3704 REMARK solvFull: -1424.63 REMARK surfFull: 170.245 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.63 REMARK deltaGcompsolvnonpol: 170.245 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.807 REMARK deltaGligsolvnonpol: 7.48802 REMARK deltaGvdw: -32.6109 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6506863 REMARK Cluster: 1 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 16.657 7.557 10.325 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.115 7.879 11.580 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.910 8.580 11.683 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.228 8.944 10.522 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.759 8.637 9.263 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.976 7.960 9.163 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.319 3.223 8.940 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.259 4.441 9.019 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.513 5.266 8.932 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.497 6.616 9.046 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.558 7.275 9.016 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.283 7.212 9.175 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.084 6.590 9.313 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.961 7.403 9.551 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.897 6.704 10.251 1.00 0.00 LIG ATOM 2999 O14 LIG 1 13.012 9.583 10.642 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.080 8.962 8.105 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.589 5.340 9.666 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.459 4.902 9.502 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.798 4.543 9.347 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.610 3.191 9.147 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.970 5.224 9.256 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.443 4.729 8.803 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.291 8.294 9.242 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.243 6.528 11.275 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.621 7.560 12.485 1.00 0.00 LIG ATOM 3010 H27 LIG 1 14.494 8.806 12.659 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.715 9.713 9.723 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.618 8.593 7.378 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.385 7.702 8.193 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.495 2.821 8.954 1.00 0.00 LIG TER REMARK Energy: 33.2488 REMARK SimpleFitness: 33.2488 REMARK FullFitness: -1222.7097 REMARK InterFull: -28.6937 REMARK IntraFull: 60.4191 REMARK solvFull: -1424.76 REMARK surfFull: 170.325 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.76 REMARK deltaGcompsolvnonpol: 170.325 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3614 REMARK deltaGligsolvnonpol: 7.46865 REMARK deltaGvdw: -28.6937 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2447453 REMARK Cluster: 1 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 17.011 7.870 9.951 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.727 8.551 8.752 1.00 0.00 LIG ATOM 2986 C12 LIG 1 15.588 9.352 8.634 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.715 9.467 9.715 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.985 8.800 10.916 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.125 8.001 11.035 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.329 3.088 8.950 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.383 4.304 9.049 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.714 5.002 9.041 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.826 6.347 9.139 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.948 6.897 9.149 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.671 7.057 9.229 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.410 6.554 9.287 1.00 0.00 LIG ATOM 2997 O8 LIG 1 19.364 7.479 9.446 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.174 6.918 10.066 1.00 0.00 LIG ATOM 2999 O14 LIG 1 13.573 10.229 9.568 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.132 8.909 11.997 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.785 5.543 9.555 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.630 5.146 9.480 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.936 4.636 9.320 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.645 3.288 9.231 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.167 5.206 9.246 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.595 4.378 8.975 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.783 8.133 9.311 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.404 6.798 11.130 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.388 8.443 7.899 1.00 0.00 LIG ATOM 3010 H27 LIG 1 15.377 9.859 7.699 1.00 0.00 LIG ATOM 3011 H28 LIG 1 13.110 10.137 10.419 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.513 8.346 12.693 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.318 7.461 11.955 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.503 2.834 9.113 1.00 0.00 LIG TER REMARK Energy: 33.6378 REMARK SimpleFitness: 33.6378 REMARK FullFitness: -1222.275 REMARK InterFull: -27.9225 REMARK IntraFull: 60.2524 REMARK solvFull: -1424.94 REMARK surfFull: 170.335 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.94 REMARK deltaGcompsolvnonpol: 170.335 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3028 REMARK deltaGligsolvnonpol: 7.46161 REMARK deltaGvdw: -27.9225 REMARK deltaGelec: 0.0 REMARK deltaG: -6.184775 REMARK Cluster: 1 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 17.060 7.874 9.742 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.889 8.604 8.550 1.00 0.00 LIG ATOM 2986 C12 LIG 1 15.795 9.457 8.381 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.850 9.569 9.399 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.998 8.840 10.585 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.095 7.994 10.758 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.431 3.092 8.996 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.474 4.311 9.074 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.800 5.018 9.083 1.00 0.00 LIG ATOM 2993 C4 LIG 1 22.899 6.366 9.156 1.00 0.00 LIG ATOM 2994 O5 LIG 1 24.015 6.928 9.176 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.737 7.068 9.197 1.00 0.00 LIG ATOM 2996 C7 LIG 1 20.480 6.555 9.253 1.00 0.00 LIG ATOM 2997 O8 LIG 1 19.428 7.475 9.368 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.209 6.916 9.931 1.00 0.00 LIG ATOM 2999 O14 LIG 1 13.767 10.404 9.208 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.067 8.938 11.600 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.850 5.532 9.425 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.702 5.123 9.310 1.00 0.00 LIG ATOM 3003 C20 LIG 1 19.017 4.628 9.270 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.740 3.277 9.205 1.00 0.00 LIG ATOM 3005 C22 LIG 1 20.246 5.205 9.224 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.687 4.400 9.047 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.836 8.147 9.238 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.383 6.815 11.007 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.609 8.504 7.744 1.00 0.00 LIG ATOM 3010 H27 LIG 1 15.677 10.012 7.456 1.00 0.00 LIG ATOM 3011 H28 LIG 1 13.251 10.319 10.029 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.382 8.343 12.303 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.202 7.418 11.670 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.603 2.828 9.112 1.00 0.00 LIG TER REMARK Energy: 35.3098 REMARK SimpleFitness: 35.3098 REMARK FullFitness: -1226.3083 REMARK InterFull: -26.0 REMARK IntraFull: 59.4777 REMARK solvFull: -1430.31 REMARK surfFull: 170.524 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.31 REMARK deltaGcompsolvnonpol: 170.524 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6276 REMARK deltaGligsolvnonpol: 7.48254 REMARK deltaGvdw: -26.0 REMARK deltaGelec: 0.0 REMARK deltaG: -6.356981 REMARK Cluster: 2 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 36.629 11.479 14.158 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.819 12.479 14.723 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.644 12.897 14.092 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.276 12.317 12.879 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.074 11.325 12.298 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.248 10.912 12.930 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.192 8.688 16.156 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.872 9.760 15.660 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.892 10.851 15.483 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.571 12.060 14.961 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.417 12.975 14.873 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.298 12.224 14.518 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.271 11.349 14.662 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.008 11.780 14.233 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.904 11.089 14.861 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.113 12.737 12.269 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.719 10.731 11.103 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.092 9.586 15.017 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.173 8.782 15.036 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.481 9.169 15.339 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.662 7.870 15.774 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.456 10.103 15.199 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.897 10.643 15.827 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.073 13.188 14.077 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.830 11.482 15.874 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.107 12.939 15.663 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.026 13.668 14.540 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.064 12.204 11.456 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.400 10.051 10.946 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.864 10.147 12.478 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.614 7.809 15.982 1.00 0.00 LIG TER REMARK Energy: 35.3044 REMARK SimpleFitness: 35.3044 REMARK FullFitness: -1226.2604 REMARK InterFull: -25.9343 REMARK IntraFull: 59.4589 REMARK solvFull: -1430.31 REMARK surfFull: 170.525 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.31 REMARK deltaGcompsolvnonpol: 170.525 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6435 REMARK deltaGligsolvnonpol: 7.48399 REMARK deltaGvdw: -25.9343 REMARK deltaGelec: 0.0 REMARK deltaG: -6.349836 REMARK Cluster: 2 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 36.626 11.480 14.155 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.805 12.468 14.726 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.631 12.884 14.092 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.274 12.315 12.871 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.083 11.335 12.284 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.255 10.923 12.919 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.184 8.691 16.161 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.866 9.762 15.662 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.889 10.850 15.479 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.570 12.058 14.954 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.418 12.970 14.862 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.295 12.224 14.515 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.268 11.351 14.662 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.004 11.784 14.235 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.900 11.090 14.860 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.113 12.736 12.257 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.739 10.753 11.080 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.088 9.588 15.014 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.169 8.782 15.031 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.477 9.171 15.337 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.657 7.872 15.773 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.451 10.105 15.199 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.893 10.641 15.824 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.071 13.189 14.074 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.823 11.481 15.874 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.084 12.920 15.671 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.006 13.646 14.546 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.075 12.216 11.434 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.427 10.081 10.918 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.879 10.166 12.464 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.609 7.811 15.983 1.00 0.00 LIG TER REMARK Energy: 35.3029 REMARK SimpleFitness: 35.3029 REMARK FullFitness: -1226.2494 REMARK InterFull: -25.9362 REMARK IntraFull: 59.4768 REMARK solvFull: -1430.31 REMARK surfFull: 170.52 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.31 REMARK deltaGcompsolvnonpol: 170.52 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6401 REMARK deltaGligsolvnonpol: 7.48262 REMARK deltaGvdw: -25.9362 REMARK deltaGelec: 0.0 REMARK deltaG: -6.350566 REMARK Cluster: 2 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 36.620 11.478 14.154 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.797 12.464 14.726 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.619 12.875 14.095 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.261 12.302 12.876 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.072 11.325 12.288 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.248 10.918 12.919 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.179 8.679 16.147 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.861 9.752 15.652 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.885 10.838 15.468 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.566 12.049 14.948 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.416 12.960 14.856 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.291 12.219 14.515 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.262 11.346 14.661 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.000 11.782 14.236 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.894 11.089 14.860 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.095 12.716 12.267 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.724 10.737 11.088 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.081 9.586 15.014 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.162 8.782 15.031 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.469 9.168 15.339 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.646 7.871 15.781 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.445 10.100 15.197 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.891 10.624 15.807 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.066 13.185 14.078 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.817 11.480 15.874 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.076 12.918 15.671 1.00 0.00 LIG ATOM 3010 H27 LIG 1 33.992 13.634 14.550 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.054 12.192 11.447 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.411 10.063 10.927 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.873 10.163 12.465 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.598 7.809 15.991 1.00 0.00 LIG TER REMARK Energy: 35.2931 REMARK SimpleFitness: 35.2931 REMARK FullFitness: -1226.1342 REMARK InterFull: -25.6214 REMARK IntraFull: 59.4382 REMARK solvFull: -1430.47 REMARK surfFull: 170.519 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.47 REMARK deltaGcompsolvnonpol: 170.519 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6706 REMARK deltaGligsolvnonpol: 7.48523 REMARK deltaGvdw: -25.6214 REMARK deltaGelec: 0.0 REMARK deltaG: -6.329048 REMARK Cluster: 2 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 36.587 11.465 14.165 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.736 12.412 14.760 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.551 12.810 14.133 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.216 12.264 12.895 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.056 11.325 12.285 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.237 10.930 12.914 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.190 8.696 16.077 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.858 9.772 15.597 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.875 10.862 15.398 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.541 12.076 14.896 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.386 12.990 14.791 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.255 12.246 14.494 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.233 11.367 14.650 1.00 0.00 LIG ATOM 2997 O8 LIG 1 38.963 11.797 14.242 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.867 11.088 14.866 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.045 12.666 12.288 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.734 10.765 11.065 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.069 9.587 15.012 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.158 8.774 15.029 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.463 9.179 15.325 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.653 7.883 15.762 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.431 10.118 15.175 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.889 10.649 15.711 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.019 13.214 14.068 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.789 11.474 15.882 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.997 12.846 15.719 1.00 0.00 LIG ATOM 3010 H27 LIG 1 33.901 13.539 14.605 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.023 12.166 11.453 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.441 10.118 10.888 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.884 10.204 12.442 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.608 7.825 15.957 1.00 0.00 LIG TER REMARK Energy: 35.2893 REMARK SimpleFitness: 35.2893 REMARK FullFitness: -1226.0704 REMARK InterFull: -25.6802 REMARK IntraFull: 59.4048 REMARK solvFull: -1430.3 REMARK surfFull: 170.505 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.3 REMARK deltaGcompsolvnonpol: 170.505 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6775 REMARK deltaGligsolvnonpol: 7.48716 REMARK deltaGvdw: -25.6802 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3252954 REMARK Cluster: 2 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 36.574 11.450 14.166 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.708 12.377 14.771 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.520 12.768 14.145 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.197 12.235 12.898 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.052 11.317 12.278 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.235 10.928 12.906 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.183 8.709 16.100 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.848 9.782 15.615 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.860 10.878 15.423 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.523 12.088 14.913 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.364 13.007 14.812 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.240 12.249 14.499 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.222 11.366 14.652 1.00 0.00 LIG ATOM 2997 O8 LIG 1 38.950 11.790 14.240 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.857 11.079 14.866 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.022 12.628 12.293 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.742 10.773 11.047 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.063 9.579 15.011 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.155 8.763 15.028 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.458 9.176 15.327 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.652 7.880 15.766 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.422 10.119 15.180 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.872 10.673 15.747 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.002 13.216 14.071 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.779 11.465 15.881 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.960 12.799 15.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 33.858 13.480 14.626 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.010 12.140 11.451 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.460 10.139 10.862 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.893 10.216 12.427 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.607 7.827 15.965 1.00 0.00 LIG TER REMARK Energy: 35.5077 REMARK SimpleFitness: 35.5077 REMARK FullFitness: -1225.7888 REMARK InterFull: -26.143 REMARK IntraFull: 59.5352 REMARK solvFull: -1429.74 REMARK surfFull: 170.559 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.74 REMARK deltaGcompsolvnonpol: 170.559 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6685 REMARK deltaGligsolvnonpol: 7.48653 REMARK deltaGvdw: -26.143 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3301835 REMARK Cluster: 2 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 36.649 11.526 14.125 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.842 12.531 14.687 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.707 13.001 14.019 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.379 12.472 12.771 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.172 11.473 12.197 1.00 0.00 LIG ATOM 2989 C17 LIG 1 36.299 11.002 12.869 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.119 8.588 16.165 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.830 9.672 15.675 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.881 10.732 15.501 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.598 11.952 14.982 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.474 12.837 14.891 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.327 12.159 14.550 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.277 11.312 14.686 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.028 11.781 14.256 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.899 11.100 14.852 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.269 12.961 12.115 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.866 10.938 10.960 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.056 9.593 14.986 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.126 8.802 14.963 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.428 9.147 15.339 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.571 7.844 15.776 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.425 10.058 15.214 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.878 10.490 15.844 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.129 13.132 14.116 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.808 11.478 15.870 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.104 12.958 15.648 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.095 13.778 14.463 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.254 12.471 11.274 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.569 10.286 10.785 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.912 10.232 12.422 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.520 7.760 15.994 1.00 0.00 LIG TER REMARK Energy: 37.3669 REMARK SimpleFitness: 37.3669 REMARK FullFitness: -1222.7833 REMARK InterFull: -26.3606 REMARK IntraFull: 60.2223 REMARK solvFull: -1427.26 REMARK surfFull: 170.615 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.26 REMARK deltaGcompsolvnonpol: 170.615 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.1463 REMARK deltaGligsolvnonpol: 7.4798 REMARK deltaGvdw: -26.3606 REMARK deltaGelec: 0.0 REMARK deltaG: -6.163818 REMARK Cluster: 2 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 36.686 11.473 14.095 1.00 0.00 LIG ATOM 2985 C11 LIG 1 36.302 10.833 12.905 1.00 0.00 LIG ATOM 2986 C12 LIG 1 35.166 11.232 12.198 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.406 12.296 12.677 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.783 12.962 13.850 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.918 12.556 14.555 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.192 8.649 16.201 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.885 9.724 15.703 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.916 10.807 15.536 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.609 12.020 15.014 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.462 12.930 14.942 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.344 12.191 14.552 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.308 11.325 14.688 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.055 11.767 14.246 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.933 11.083 14.850 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.284 12.678 11.972 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.057 14.039 14.319 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.109 9.581 15.031 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.184 8.785 15.063 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.493 9.154 15.362 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.659 7.854 15.800 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.477 10.078 15.227 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.915 10.591 15.893 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.131 13.156 14.107 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.825 11.489 15.856 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.892 10.010 12.529 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.886 10.720 11.284 1.00 0.00 LIG ATOM 3011 H28 LIG 1 32.915 13.414 12.493 1.00 0.00 LIG ATOM 3012 H29 LIG 1 34.540 14.353 15.102 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.215 13.081 15.457 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.610 7.785 16.016 1.00 0.00 LIG TER REMARK Energy: 37.3562 REMARK SimpleFitness: 37.3562 REMARK FullFitness: -1222.7587 REMARK InterFull: -26.2425 REMARK IntraFull: 60.2129 REMARK solvFull: -1427.34 REMARK surfFull: 170.611 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.34 REMARK deltaGcompsolvnonpol: 170.611 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.1691 REMARK deltaGligsolvnonpol: 7.48043 REMARK deltaGvdw: -26.2425 REMARK deltaGelec: 0.0 REMARK deltaG: -6.156583 REMARK Cluster: 2 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 36.675 11.471 14.094 1.00 0.00 LIG ATOM 2985 C11 LIG 1 36.299 10.834 12.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 35.161 11.227 12.192 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.391 12.281 12.675 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.760 12.945 13.851 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.897 12.546 14.557 1.00 0.00 LIG ATOM 2990 O1 LIG 1 42.188 8.663 16.200 1.00 0.00 LIG ATOM 2991 C2 LIG 1 41.879 9.736 15.699 1.00 0.00 LIG ATOM 2992 C3 LIG 1 42.909 10.819 15.525 1.00 0.00 LIG ATOM 2993 C4 LIG 1 42.600 12.029 14.999 1.00 0.00 LIG ATOM 2994 O5 LIG 1 43.452 12.939 14.917 1.00 0.00 LIG ATOM 2995 C6 LIG 1 41.332 12.199 14.543 1.00 0.00 LIG ATOM 2996 C7 LIG 1 40.298 11.332 14.684 1.00 0.00 LIG ATOM 2997 O8 LIG 1 39.042 11.773 14.245 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.922 11.086 14.849 1.00 0.00 LIG ATOM 2999 O14 LIG 1 33.267 12.657 11.970 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.024 14.013 14.324 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.103 9.584 15.030 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.180 8.785 15.059 1.00 0.00 LIG ATOM 3003 C20 LIG 1 39.488 9.161 15.360 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.658 7.861 15.799 1.00 0.00 LIG ATOM 3005 C22 LIG 1 40.470 10.087 15.223 1.00 0.00 LIG ATOM 3006 H23 LIG 1 43.909 10.605 15.880 1.00 0.00 LIG ATOM 3007 H24 LIG 1 41.117 13.162 14.095 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.813 11.490 15.856 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.895 10.017 12.520 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.886 10.717 11.275 1.00 0.00 LIG ATOM 3011 H28 LIG 1 32.890 13.387 12.494 1.00 0.00 LIG ATOM 3012 H29 LIG 1 34.500 14.325 15.112 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.188 13.068 15.462 1.00 0.00 LIG ATOM 3014 H31 LIG 1 40.608 7.794 16.014 1.00 0.00 LIG TER REMARK Energy: 30.0727 REMARK SimpleFitness: 30.0727 REMARK FullFitness: -1226.1073 REMARK InterFull: -49.5102 REMARK IntraFull: 60.036 REMARK solvFull: -1406.15 REMARK surfFull: 169.517 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.15 REMARK deltaGcompsolvnonpol: 169.517 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7902 REMARK deltaGligsolvnonpol: 7.4867 REMARK deltaGvdw: -49.5102 REMARK deltaGelec: 0.0 REMARK deltaG: -7.188157 REMARK Cluster: 3 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 34.131 12.079 11.900 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.481 11.843 12.201 1.00 0.00 LIG ATOM 2986 C12 LIG 1 35.957 11.915 13.512 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.067 12.209 14.542 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.705 12.392 14.268 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.232 12.317 12.957 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.149 10.934 6.222 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.332 11.914 6.931 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.904 13.282 6.470 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.140 14.393 7.212 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.926 15.539 6.764 1.00 0.00 LIG ATOM 2995 C6 LIG 1 31.605 14.203 8.473 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.116 13.050 8.971 1.00 0.00 LIG ATOM 2997 O8 LIG 1 32.755 13.131 10.214 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.698 12.054 10.456 1.00 0.00 LIG ATOM 2999 O14 LIG 1 35.546 12.275 15.835 1.00 0.00 LIG ATOM 3000 O16 LIG 1 32.807 12.621 15.291 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.212 10.679 10.042 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.572 9.644 10.583 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.425 10.662 8.780 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.166 9.427 8.218 1.00 0.00 LIG ATOM 3005 C22 LIG 1 32.006 11.861 8.301 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.497 13.357 5.470 1.00 0.00 LIG ATOM 3007 H24 LIG 1 31.721 15.096 9.077 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.577 12.266 9.836 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.168 11.616 11.397 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.008 11.748 13.720 1.00 0.00 LIG ATOM 3011 H28 LIG 1 34.757 12.477 16.369 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.913 12.487 14.914 1.00 0.00 LIG ATOM 3013 H30 LIG 1 32.178 12.469 12.750 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.611 9.613 7.436 1.00 0.00 LIG TER REMARK Energy: 30.0599 REMARK SimpleFitness: 30.0599 REMARK FullFitness: -1226.0908 REMARK InterFull: -49.3635 REMARK IntraFull: 60.0467 REMARK solvFull: -1406.3 REMARK surfFull: 169.526 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.3 REMARK deltaGcompsolvnonpol: 169.526 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7981 REMARK deltaGligsolvnonpol: 7.48844 REMARK deltaGvdw: -49.3635 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1822896 REMARK Cluster: 3 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 34.104 12.076 11.857 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.457 11.847 12.145 1.00 0.00 LIG ATOM 2986 C12 LIG 1 35.944 11.916 13.452 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.062 12.204 14.491 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.698 12.384 14.230 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.213 12.309 12.923 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.115 10.926 6.184 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.299 11.906 6.892 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.882 13.277 6.426 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.119 14.387 7.168 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.916 15.534 6.717 1.00 0.00 LIG ATOM 2995 C6 LIG 1 31.569 14.196 8.434 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.072 13.041 8.937 1.00 0.00 LIG ATOM 2997 O8 LIG 1 32.707 13.120 10.182 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.659 12.051 10.416 1.00 0.00 LIG ATOM 2999 O14 LIG 1 35.554 12.268 15.779 1.00 0.00 LIG ATOM 3000 O16 LIG 1 32.810 12.613 15.262 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.180 10.673 10.002 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.556 9.640 10.535 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.383 10.655 8.746 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.114 9.419 8.191 1.00 0.00 LIG ATOM 3005 C22 LIG 1 31.964 11.853 8.266 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.485 13.351 5.421 1.00 0.00 LIG ATOM 3007 H24 LIG 1 31.686 15.090 9.037 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.533 12.271 9.791 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.137 11.627 11.333 1.00 0.00 LIG ATOM 3010 H27 LIG 1 36.998 11.753 13.651 1.00 0.00 LIG ATOM 3011 H28 LIG 1 34.768 12.462 16.322 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.912 12.480 14.894 1.00 0.00 LIG ATOM 3013 H30 LIG 1 32.156 12.458 12.726 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.553 9.603 7.413 1.00 0.00 LIG TER REMARK Energy: 30.0598 REMARK SimpleFitness: 30.0598 REMARK FullFitness: -1226.0885 REMARK InterFull: -49.379 REMARK IntraFull: 60.0455 REMARK solvFull: -1406.28 REMARK surfFull: 169.525 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.28 REMARK deltaGcompsolvnonpol: 169.525 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7969 REMARK deltaGligsolvnonpol: 7.48843 REMARK deltaGvdw: -49.379 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1826987 REMARK Cluster: 3 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 34.105 12.075 11.861 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.458 11.846 12.149 1.00 0.00 LIG ATOM 2986 C12 LIG 1 35.945 11.915 13.455 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.063 12.203 14.494 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.699 12.384 14.233 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.214 12.309 12.926 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.116 10.927 6.187 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.300 11.907 6.895 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.883 13.277 6.429 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.120 14.388 7.171 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.917 15.535 6.720 1.00 0.00 LIG ATOM 2995 C6 LIG 1 31.570 14.196 8.438 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.073 13.042 8.940 1.00 0.00 LIG ATOM 2997 O8 LIG 1 32.708 13.121 10.185 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.660 12.051 10.419 1.00 0.00 LIG ATOM 2999 O14 LIG 1 35.554 12.267 15.783 1.00 0.00 LIG ATOM 3000 O16 LIG 1 32.811 12.612 15.265 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.181 10.673 10.005 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.556 9.640 10.538 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.385 10.655 8.749 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.116 9.419 8.193 1.00 0.00 LIG ATOM 3005 C22 LIG 1 31.966 11.854 8.269 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.486 13.352 5.425 1.00 0.00 LIG ATOM 3007 H24 LIG 1 31.686 15.090 9.041 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.534 12.271 9.795 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.138 11.627 11.337 1.00 0.00 LIG ATOM 3010 H27 LIG 1 36.999 11.752 13.654 1.00 0.00 LIG ATOM 3011 H28 LIG 1 34.769 12.461 16.325 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.913 12.480 14.896 1.00 0.00 LIG ATOM 3013 H30 LIG 1 32.157 12.458 12.729 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.556 9.604 7.415 1.00 0.00 LIG TER REMARK Energy: 31.613 REMARK SimpleFitness: 31.613 REMARK FullFitness: -1222.0247 REMARK InterFull: -42.1661 REMARK IntraFull: 60.1514 REMARK solvFull: -1409.58 REMARK surfFull: 169.57 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1409.58 REMARK deltaGcompsolvnonpol: 169.57 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.1357 REMARK deltaGligsolvnonpol: 7.47103 REMARK deltaGvdw: -42.1661 REMARK deltaGelec: 0.0 REMARK deltaG: -6.675675 REMARK Cluster: 3 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 34.088 12.117 11.836 1.00 0.00 LIG ATOM 2985 C11 LIG 1 33.187 12.438 12.872 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.615 12.504 14.201 1.00 0.00 LIG ATOM 2987 C13 LIG 1 34.948 12.226 14.507 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.842 11.860 13.495 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.413 11.801 12.169 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.087 10.876 6.183 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.285 11.871 6.868 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.860 13.231 6.381 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.107 14.355 7.098 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.897 15.494 6.630 1.00 0.00 LIG ATOM 2995 C6 LIG 1 31.569 14.187 8.364 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.089 13.045 8.878 1.00 0.00 LIG ATOM 2997 O8 LIG 1 32.736 13.151 10.114 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.673 12.076 10.384 1.00 0.00 LIG ATOM 2999 O14 LIG 1 35.360 12.295 15.822 1.00 0.00 LIG ATOM 3000 O16 LIG 1 37.157 11.551 13.780 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.197 10.692 9.982 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.576 9.665 10.525 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.399 10.655 8.728 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.130 9.409 8.192 1.00 0.00 LIG ATOM 3005 C22 LIG 1 31.973 11.844 8.232 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.448 13.287 5.381 1.00 0.00 LIG ATOM 3007 H24 LIG 1 31.682 15.090 8.953 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.561 12.281 9.776 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.150 12.656 12.642 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.912 12.766 14.985 1.00 0.00 LIG ATOM 3011 H28 LIG 1 36.306 12.067 15.786 1.00 0.00 LIG ATOM 3012 H29 LIG 1 37.566 11.363 12.917 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.102 11.519 11.383 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.560 9.578 7.418 1.00 0.00 LIG TER REMARK Energy: 34.6906 REMARK SimpleFitness: 34.6906 REMARK FullFitness: -1220.8611 REMARK InterFull: -40.556 REMARK IntraFull: 62.532 REMARK solvFull: -1412.4 REMARK surfFull: 169.563 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.4 REMARK deltaGcompsolvnonpol: 169.563 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.649 REMARK deltaGligsolvnonpol: 7.36955 REMARK deltaGvdw: -40.556 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7167964 REMARK Cluster: 3 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 34.772 12.544 12.295 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.249 13.535 13.153 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.773 13.738 14.430 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.827 12.945 14.874 1.00 0.00 LIG ATOM 2988 C15 LIG 1 36.362 11.954 14.043 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.841 11.757 12.764 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.602 10.784 6.830 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.771 11.829 7.444 1.00 0.00 LIG ATOM 2992 C3 LIG 1 31.195 13.112 6.922 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.379 14.295 7.559 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.987 15.372 7.064 1.00 0.00 LIG ATOM 2995 C6 LIG 1 32.008 14.259 8.764 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.658 13.195 9.295 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.380 13.421 10.474 1.00 0.00 LIG ATOM 2998 C9 LIG 1 34.271 12.341 10.876 1.00 0.00 LIG ATOM 2999 O14 LIG 1 36.350 13.179 16.128 1.00 0.00 LIG ATOM 3000 O16 LIG 1 37.417 11.168 14.459 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.675 10.956 10.654 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.799 10.009 11.418 1.00 0.00 LIG ATOM 3003 C20 LIG 1 33.001 10.808 9.337 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.857 9.531 8.835 1.00 0.00 LIG ATOM 3005 C22 LIG 1 32.554 11.944 8.750 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.688 13.053 5.969 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.089 15.207 9.287 1.00 0.00 LIG ATOM 3008 H25 LIG 1 35.148 12.406 10.224 1.00 0.00 LIG ATOM 3009 H26 LIG 1 33.441 14.179 12.826 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.378 14.533 15.050 1.00 0.00 LIG ATOM 3011 H28 LIG 1 37.095 12.555 16.197 1.00 0.00 LIG ATOM 3012 H29 LIG 1 37.602 10.579 13.707 1.00 0.00 LIG ATOM 3013 H30 LIG 1 36.273 11.002 12.116 1.00 0.00 LIG ATOM 3014 H31 LIG 1 32.342 9.638 8.011 1.00 0.00 LIG TER REMARK Energy: 35.1508 REMARK SimpleFitness: 35.1508 REMARK FullFitness: -1220.4209 REMARK InterFull: -42.7523 REMARK IntraFull: 62.0394 REMARK solvFull: -1409.59 REMARK surfFull: 169.882 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1409.59 REMARK deltaGcompsolvnonpol: 169.882 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.0928 REMARK deltaGligsolvnonpol: 7.36248 REMARK deltaGvdw: -42.7523 REMARK deltaGelec: 0.0 REMARK deltaG: -6.755784 REMARK Cluster: 3 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 34.675 12.168 11.711 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.703 11.282 12.085 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.334 11.363 13.330 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.964 12.374 14.213 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.963 13.284 13.858 1.00 0.00 LIG ATOM 2989 C17 LIG 1 34.316 13.177 12.629 1.00 0.00 LIG ATOM 2990 O1 LIG 1 31.176 10.906 6.308 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.399 11.898 6.991 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.902 13.253 6.561 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.183 14.375 7.268 1.00 0.00 LIG ATOM 2994 O5 LIG 1 30.889 15.513 6.842 1.00 0.00 LIG ATOM 2995 C6 LIG 1 31.793 14.210 8.469 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.389 13.076 8.913 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.170 13.188 10.067 1.00 0.00 LIG ATOM 2998 C9 LIG 1 34.069 12.071 10.319 1.00 0.00 LIG ATOM 2999 O14 LIG 1 36.626 12.482 15.419 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.633 14.343 14.677 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.427 10.715 10.032 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.644 9.696 10.668 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.603 10.679 8.793 1.00 0.00 LIG ATOM 3004 O21 LIG 1 32.245 9.435 8.311 1.00 0.00 LIG ATOM 3005 C22 LIG 1 32.193 11.871 8.296 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.394 13.307 5.606 1.00 0.00 LIG ATOM 3007 H24 LIG 1 31.958 15.112 9.048 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.901 12.175 9.614 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.027 10.527 11.383 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.123 10.666 13.588 1.00 0.00 LIG ATOM 3011 H28 LIG 1 36.240 13.275 15.832 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.961 14.846 14.185 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.556 13.905 12.371 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.646 9.612 7.561 1.00 0.00 LIG TER REMARK Energy: 36.995 REMARK SimpleFitness: 36.995 REMARK FullFitness: -1218.9756 REMARK InterFull: -41.1395 REMARK IntraFull: 61.4519 REMARK solvFull: -1408.98 REMARK surfFull: 169.692 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1408.98 REMARK deltaGcompsolvnonpol: 169.692 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.4367 REMARK deltaGligsolvnonpol: 7.40365 REMARK deltaGvdw: -41.1395 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5667043 REMARK Cluster: 3 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 34.929 12.197 12.158 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.926 11.231 12.379 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.706 11.227 13.536 1.00 0.00 LIG ATOM 2987 C13 LIG 1 36.517 12.231 14.480 1.00 0.00 LIG ATOM 2988 C15 LIG 1 35.540 13.210 14.282 1.00 0.00 LIG ATOM 2989 C17 LIG 1 34.738 13.189 13.141 1.00 0.00 LIG ATOM 2990 O1 LIG 1 30.948 11.257 7.108 1.00 0.00 LIG ATOM 2991 C2 LIG 1 31.291 12.241 7.748 1.00 0.00 LIG ATOM 2992 C3 LIG 1 30.944 13.628 7.277 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.386 14.738 7.921 1.00 0.00 LIG ATOM 2994 O5 LIG 1 31.173 15.883 7.468 1.00 0.00 LIG ATOM 2995 C6 LIG 1 32.112 14.551 9.054 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.547 13.365 9.546 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.437 13.406 10.628 1.00 0.00 LIG ATOM 2998 C9 LIG 1 34.155 12.160 10.855 1.00 0.00 LIG ATOM 2999 O14 LIG 1 37.339 12.265 15.585 1.00 0.00 LIG ATOM 3000 O16 LIG 1 35.412 14.268 15.157 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.267 10.926 10.752 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.418 9.913 11.418 1.00 0.00 LIG ATOM 3003 C20 LIG 1 32.298 10.970 9.625 1.00 0.00 LIG ATOM 3004 O21 LIG 1 31.588 9.818 9.352 1.00 0.00 LIG ATOM 3005 C22 LIG 1 32.105 12.175 9.037 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.386 13.706 6.352 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.471 15.450 9.545 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.898 12.075 10.054 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.104 10.481 11.621 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.471 10.472 13.677 1.00 0.00 LIG ATOM 3011 H28 LIG 1 37.044 13.052 16.076 1.00 0.00 LIG ATOM 3012 H29 LIG 1 34.726 14.839 14.770 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.002 13.971 12.991 1.00 0.00 LIG ATOM 3014 H31 LIG 1 31.006 10.041 8.601 1.00 0.00 LIG TER REMARK Energy: 38.0406 REMARK SimpleFitness: 38.0406 REMARK FullFitness: -1213.5887 REMARK InterFull: -22.485 REMARK IntraFull: 61.0742 REMARK solvFull: -1421.27 REMARK surfFull: 169.092 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.27 REMARK deltaGcompsolvnonpol: 169.092 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0714 REMARK deltaGligsolvnonpol: 7.51471 REMARK deltaGvdw: -22.485 REMARK deltaGelec: 0.0 REMARK deltaG: -5.582562 REMARK Cluster: 3 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 34.439 11.938 12.208 1.00 0.00 LIG ATOM 2985 C11 LIG 1 35.539 11.230 12.719 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.227 11.682 13.848 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.815 12.858 14.474 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.724 13.579 13.973 1.00 0.00 LIG ATOM 2989 C17 LIG 1 34.031 13.120 12.853 1.00 0.00 LIG ATOM 2990 O1 LIG 1 30.298 9.737 7.721 1.00 0.00 LIG ATOM 2991 C2 LIG 1 30.958 10.757 7.855 1.00 0.00 LIG ATOM 2992 C3 LIG 1 31.006 11.797 6.765 1.00 0.00 LIG ATOM 2993 C4 LIG 1 31.687 12.960 6.920 1.00 0.00 LIG ATOM 2994 O5 LIG 1 31.619 13.877 6.075 1.00 0.00 LIG ATOM 2995 C6 LIG 1 32.455 13.081 8.035 1.00 0.00 LIG ATOM 2996 C7 LIG 1 32.595 12.170 9.025 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.499 12.482 10.050 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.707 11.405 11.002 1.00 0.00 LIG ATOM 2999 O14 LIG 1 36.510 13.300 15.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.327 14.769 14.549 1.00 0.00 LIG ATOM 3001 C18 LIG 1 32.425 10.688 11.394 1.00 0.00 LIG ATOM 3002 O19 LIG 1 32.171 10.305 12.525 1.00 0.00 LIG ATOM 3003 C20 LIG 1 31.521 10.402 10.250 1.00 0.00 LIG ATOM 3004 O21 LIG 1 30.402 9.634 10.505 1.00 0.00 LIG ATOM 3005 C22 LIG 1 31.764 11.087 9.107 1.00 0.00 LIG ATOM 3006 H23 LIG 1 30.399 11.619 5.887 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.996 14.006 8.161 1.00 0.00 LIG ATOM 3008 H25 LIG 1 34.348 10.662 10.513 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.866 10.320 12.233 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.075 11.123 14.229 1.00 0.00 LIG ATOM 3011 H28 LIG 1 36.064 14.132 15.823 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.581 15.079 14.005 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.183 13.677 12.469 1.00 0.00 LIG ATOM 3014 H31 LIG 1 29.957 9.519 9.643 1.00 0.00 LIG TER REMARK Energy: 37.0038 REMARK SimpleFitness: 37.0038 REMARK FullFitness: -1226.0061 REMARK InterFull: -16.101 REMARK IntraFull: 60.7729 REMARK solvFull: -1440.9 REMARK surfFull: 170.222 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.9 REMARK deltaGcompsolvnonpol: 170.222 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0747 REMARK deltaGligsolvnonpol: 7.4926 REMARK deltaGvdw: -16.101 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0708 REMARK Cluster: 4 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 38.485 10.649 14.834 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.048 9.447 15.424 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.949 8.438 15.769 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.309 8.631 15.541 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.768 9.832 14.986 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.863 10.839 14.641 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.381 14.398 13.339 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.339 14.480 14.096 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.657 15.775 14.795 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.693 15.890 15.663 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.951 16.975 16.227 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.440 14.778 15.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.285 13.563 15.303 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.247 12.580 15.585 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 11.748 14.431 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.188 7.617 15.866 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.114 10.041 14.759 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.294 11.233 13.705 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.285 10.207 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.134 12.164 13.711 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.985 11.751 13.063 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.289 13.324 14.396 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.020 16.621 14.572 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.284 14.910 16.551 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.045 12.378 13.702 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.994 9.283 15.603 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.586 7.515 16.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.059 7.983 15.626 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.176 10.926 14.361 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.220 11.767 14.209 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.362 12.501 13.137 1.00 0.00 LIG TER REMARK Energy: 37.0039 REMARK SimpleFitness: 37.0039 REMARK FullFitness: -1226.0018 REMARK InterFull: -16.109 REMARK IntraFull: 60.7752 REMARK solvFull: -1440.89 REMARK surfFull: 170.222 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.89 REMARK deltaGcompsolvnonpol: 170.222 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0757 REMARK deltaGligsolvnonpol: 7.49279 REMARK deltaGvdw: -16.109 REMARK deltaGelec: 0.0 REMARK deltaG: -6.070901 REMARK Cluster: 4 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 38.484 10.651 14.834 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.047 9.448 15.424 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.948 8.439 15.769 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.308 8.632 15.539 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.766 9.833 14.983 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.862 10.841 14.640 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.380 14.401 13.341 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.338 14.483 14.097 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.657 15.777 14.796 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.693 15.892 15.665 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.951 16.977 16.229 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.440 14.780 15.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.285 13.565 15.304 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.246 12.582 15.586 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.527 11.749 14.432 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.187 7.618 15.863 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.112 10.041 14.755 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.292 11.235 13.706 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.282 10.209 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.132 12.166 13.713 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.982 11.754 13.066 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.288 13.326 14.397 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.021 16.624 14.573 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.285 14.912 16.551 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.044 12.380 13.702 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.993 9.285 15.605 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.586 7.516 16.205 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.058 7.983 15.622 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.175 10.927 14.356 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.219 11.769 14.207 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.361 12.504 13.140 1.00 0.00 LIG TER REMARK Energy: 37.0038 REMARK SimpleFitness: 37.0038 REMARK FullFitness: -1226.0012 REMARK InterFull: -16.1071 REMARK IntraFull: 60.7749 REMARK solvFull: -1440.89 REMARK surfFull: 170.221 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.89 REMARK deltaGcompsolvnonpol: 170.221 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0765 REMARK deltaGligsolvnonpol: 7.49273 REMARK deltaGvdw: -16.1071 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0707617 REMARK Cluster: 4 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 38.485 10.649 14.835 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.048 9.447 15.425 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.949 8.437 15.770 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.309 8.629 15.540 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.768 9.829 14.984 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.864 10.838 14.640 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.382 14.398 13.339 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.339 14.479 14.096 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.657 15.774 14.795 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.693 15.890 15.663 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.951 16.974 16.227 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.440 14.777 15.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.286 13.562 15.303 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.247 12.580 15.585 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.530 11.747 14.432 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.187 7.614 15.864 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.114 10.037 14.755 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.295 11.232 13.705 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.286 10.206 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.135 12.164 13.711 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.986 11.751 13.063 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.289 13.324 14.396 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.021 16.620 14.571 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.284 14.909 16.551 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.046 12.378 13.702 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.994 9.284 15.605 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.586 7.515 16.207 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.058 7.979 15.622 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.177 10.922 14.356 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.221 11.765 14.207 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.364 12.500 13.137 1.00 0.00 LIG TER REMARK Energy: 37.0038 REMARK SimpleFitness: 37.0038 REMARK FullFitness: -1226.0006 REMARK InterFull: -16.1074 REMARK IntraFull: 60.7748 REMARK solvFull: -1440.89 REMARK surfFull: 170.222 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.89 REMARK deltaGcompsolvnonpol: 170.222 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0764 REMARK deltaGligsolvnonpol: 7.49267 REMARK deltaGvdw: -16.1074 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0706954 REMARK Cluster: 4 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 38.485 10.649 14.834 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.048 9.447 15.424 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.949 8.438 15.769 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.309 8.630 15.540 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.767 9.831 14.984 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.863 10.839 14.640 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.381 14.399 13.340 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.339 14.481 14.096 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.657 15.775 14.796 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.693 15.891 15.664 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.951 16.975 16.227 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.440 14.778 15.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.286 13.563 15.304 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.247 12.580 15.585 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 11.748 14.432 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.187 7.616 15.864 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.113 10.039 14.755 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.294 11.233 13.705 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.284 10.207 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.134 12.165 13.711 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.985 11.752 13.064 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.289 13.325 14.396 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.021 16.622 14.572 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.284 14.910 16.551 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.045 12.378 13.702 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.994 9.284 15.605 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.586 7.515 16.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.058 7.981 15.622 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.176 10.924 14.356 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.220 11.767 14.207 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.362 12.502 13.138 1.00 0.00 LIG TER REMARK Energy: 37.0038 REMARK SimpleFitness: 37.0038 REMARK FullFitness: -1225.9949 REMARK InterFull: -16.1117 REMARK IntraFull: 60.7759 REMARK solvFull: -1440.88 REMARK surfFull: 170.221 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.88 REMARK deltaGcompsolvnonpol: 170.221 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0774 REMARK deltaGligsolvnonpol: 7.49268 REMARK deltaGvdw: -16.1117 REMARK deltaGelec: 0.0 REMARK deltaG: -6.070524 REMARK Cluster: 4 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 38.485 10.649 14.834 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.048 9.447 15.425 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.949 8.437 15.769 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.308 8.629 15.539 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.767 9.829 14.983 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.863 10.838 14.639 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.382 14.399 13.340 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.340 14.480 14.096 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.657 15.775 14.796 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.693 15.890 15.664 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.951 16.975 16.228 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.440 14.778 15.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.286 13.563 15.304 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.247 12.580 15.585 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 11.748 14.432 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.187 7.614 15.862 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.113 10.036 14.753 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.295 11.233 13.705 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.285 10.207 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.135 12.164 13.711 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.985 11.751 13.064 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.289 13.324 14.396 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.021 16.621 14.572 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.285 14.910 16.551 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.046 12.378 13.702 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.994 9.285 15.606 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.585 7.515 16.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.057 7.978 15.619 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.176 10.922 14.354 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.221 11.765 14.206 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.363 12.502 13.138 1.00 0.00 LIG TER REMARK Energy: 38.2866 REMARK SimpleFitness: 38.2866 REMARK FullFitness: -1224.2252 REMARK InterFull: -11.9454 REMARK IntraFull: 60.6021 REMARK solvFull: -1442.98 REMARK surfFull: 170.098 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.98 REMARK deltaGcompsolvnonpol: 170.098 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6153 REMARK deltaGligsolvnonpol: 7.4939 REMARK deltaGvdw: -11.9454 REMARK deltaGelec: 0.0 REMARK deltaG: -5.8449416 REMARK Cluster: 4 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 38.437 11.022 14.733 1.00 0.00 LIG ATOM 2985 C11 LIG 1 39.793 11.344 14.550 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.802 10.427 14.861 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.453 9.180 15.376 1.00 0.00 LIG ATOM 2988 C15 LIG 1 39.109 8.858 15.587 1.00 0.00 LIG ATOM 2989 C17 LIG 1 38.105 9.771 15.281 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.215 14.644 13.437 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.187 14.731 14.173 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.516 16.028 14.865 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.566 16.146 15.717 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.829 17.232 16.276 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.319 15.036 15.931 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.160 13.824 15.341 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.144 12.855 15.578 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.393 12.055 14.397 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.451 8.283 15.695 1.00 0.00 LIG ATOM 3000 O16 LIG 1 38.739 7.640 16.108 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.136 11.492 13.743 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.116 10.464 13.080 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.961 12.404 13.804 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.781 11.964 13.234 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.136 13.574 14.468 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.875 16.873 14.651 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.174 15.164 16.584 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.830 12.714 13.644 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.066 12.318 14.161 1.00 0.00 LIG ATOM 3010 H27 LIG 1 41.843 10.687 14.708 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.969 7.530 16.078 1.00 0.00 LIG ATOM 3012 H29 LIG 1 37.778 7.711 16.252 1.00 0.00 LIG ATOM 3013 H30 LIG 1 37.069 9.513 15.460 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.149 12.701 13.340 1.00 0.00 LIG TER REMARK Energy: 39.0237 REMARK SimpleFitness: 39.0237 REMARK FullFitness: -1221.5143 REMARK InterFull: -3.04799 REMARK IntraFull: 61.0106 REMARK solvFull: -1449.7 REMARK surfFull: 170.223 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1449.7 REMARK deltaGcompsolvnonpol: 170.223 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.4828 REMARK deltaGligsolvnonpol: 7.49981 REMARK deltaGvdw: -3.04799 REMARK deltaGelec: 0.0 REMARK deltaG: -5.3501515 REMARK Cluster: 4 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 38.460 10.690 14.825 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.023 9.503 15.444 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.924 8.508 15.825 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.285 8.697 15.599 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.741 9.877 14.999 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.837 10.873 14.624 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.355 14.432 13.340 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.314 14.514 14.095 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.632 15.808 14.796 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.668 15.923 15.664 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.925 17.006 16.230 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.415 14.810 15.887 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.263 13.597 15.297 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.227 12.617 15.573 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.505 11.785 14.418 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.158 7.705 15.998 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.085 10.085 14.770 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.267 11.267 13.699 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.254 10.237 13.042 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.106 12.197 13.710 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.952 11.780 13.075 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.263 13.358 14.394 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.994 16.654 14.574 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.259 14.940 16.552 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.019 12.414 13.686 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.970 9.348 15.631 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.555 7.604 16.294 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.601 7.065 16.472 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.514 9.271 15.089 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.201 11.788 14.169 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.328 12.528 13.153 1.00 0.00 LIG TER REMARK Energy: 40.4445 REMARK SimpleFitness: 40.4445 REMARK FullFitness: -1219.2278 REMARK InterFull: -8.91688 REMARK IntraFull: 64.6591 REMARK solvFull: -1445.19 REMARK surfFull: 170.22 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1445.19 REMARK deltaGcompsolvnonpol: 170.22 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.2074 REMARK deltaGligsolvnonpol: 7.49976 REMARK deltaGvdw: -8.91688 REMARK deltaGelec: 0.0 REMARK deltaG: -5.5240703 REMARK Cluster: 4 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 38.476 10.671 14.833 1.00 0.00 LIG ATOM 2985 C11 LIG 1 38.027 9.487 15.448 1.00 0.00 LIG ATOM 2986 C12 LIG 1 38.918 8.489 15.840 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.283 8.671 15.633 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.754 9.848 15.035 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.857 10.847 14.645 1.00 0.00 LIG ATOM 2990 O1 LIG 1 33.370 14.406 13.326 1.00 0.00 LIG ATOM 2991 C2 LIG 1 34.326 14.490 14.084 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.637 15.785 14.787 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.671 15.903 15.657 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.923 16.988 16.224 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.422 14.794 15.881 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.277 13.580 15.290 1.00 0.00 LIG ATOM 2997 O8 LIG 1 37.244 12.603 15.569 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.527 11.769 14.417 1.00 0.00 LIG ATOM 2999 O14 LIG 1 41.138 7.671 16.053 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.102 10.057 14.824 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.293 11.251 13.690 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.286 10.223 13.030 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.129 12.178 13.698 1.00 0.00 LIG ATOM 3004 O21 LIG 1 33.978 11.758 13.059 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.280 13.338 14.384 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.997 16.629 14.564 1.00 0.00 LIG ATOM 3007 H24 LIG 1 37.263 14.926 16.548 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.048 12.396 13.688 1.00 0.00 LIG ATOM 3009 H26 LIG 1 36.971 9.338 15.625 1.00 0.00 LIG ATOM 3010 H27 LIG 1 38.538 7.587 16.306 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.568 7.044 16.528 1.00 0.00 LIG ATOM 3012 H29 LIG 1 42.169 10.931 14.403 1.00 0.00 LIG ATOM 3013 H30 LIG 1 40.223 11.762 14.194 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.353 12.505 13.135 1.00 0.00 LIG TER REMARK Energy: 42.6563 REMARK SimpleFitness: 42.6563 REMARK FullFitness: -1225.9259 REMARK InterFull: -30.6074 REMARK IntraFull: 60.3245 REMARK solvFull: -1427.86 REMARK surfFull: 172.217 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.86 REMARK deltaGcompsolvnonpol: 172.217 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.8668 REMARK deltaGligsolvnonpol: 7.81584 REMARK deltaGvdw: -30.6074 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5608306 REMARK Cluster: 5 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -2.496 13.934 -12.562 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.129 13.633 -12.683 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.398 13.163 -11.588 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.036 12.989 -10.361 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.393 13.295 -10.225 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.125 13.754 -11.317 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.235 13.389 -13.103 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.505 14.370 -13.048 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.043 15.688 -12.563 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.278 16.806 -12.528 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.763 17.914 -12.215 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.955 16.654 -12.792 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.343 15.533 -13.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.966 15.635 -13.496 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.272 14.389 -13.773 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.315 12.495 -9.294 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.025 13.188 -9.007 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.074 13.245 -14.357 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.542 12.289 -14.906 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.527 13.259 -14.053 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.245 12.138 -14.425 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.034 14.371 -13.463 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.093 15.723 -12.302 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.342 17.540 -12.666 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.555 14.650 -14.557 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.633 13.757 -13.640 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.655 12.934 -11.695 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.975 12.410 -8.582 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.973 13.328 -9.193 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.179 13.980 -11.202 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.157 12.302 -14.113 1.00 0.00 LIG TER REMARK Energy: 42.6563 REMARK SimpleFitness: 42.6563 REMARK FullFitness: -1225.9259 REMARK InterFull: -30.6074 REMARK IntraFull: 60.3245 REMARK solvFull: -1427.86 REMARK surfFull: 172.217 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.86 REMARK deltaGcompsolvnonpol: 172.217 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.8668 REMARK deltaGligsolvnonpol: 7.81584 REMARK deltaGvdw: -30.6074 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5608306 REMARK Cluster: 5 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -2.496 13.934 -12.562 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.129 13.633 -12.683 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.398 13.163 -11.588 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.036 12.989 -10.361 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.393 13.295 -10.225 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.125 13.754 -11.317 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.235 13.389 -13.103 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.505 14.370 -13.048 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.043 15.688 -12.563 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.278 16.806 -12.528 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.763 17.914 -12.215 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.955 16.654 -12.792 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.343 15.533 -13.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.966 15.635 -13.496 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.272 14.389 -13.773 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.315 12.495 -9.294 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.025 13.188 -9.007 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.074 13.245 -14.357 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.542 12.289 -14.906 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.527 13.259 -14.053 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.245 12.138 -14.425 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.034 14.371 -13.463 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.093 15.723 -12.302 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.342 17.540 -12.666 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.555 14.650 -14.557 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.633 13.757 -13.640 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.655 12.934 -11.695 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.975 12.410 -8.582 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.973 13.328 -9.193 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.179 13.980 -11.202 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.157 12.302 -14.113 1.00 0.00 LIG TER REMARK Energy: 42.8566 REMARK SimpleFitness: 42.8566 REMARK FullFitness: -1225.7224 REMARK InterFull: -30.3666 REMARK IntraFull: 60.1282 REMARK solvFull: -1427.73 REMARK surfFull: 172.246 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.73 REMARK deltaGcompsolvnonpol: 172.246 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.7847 REMARK deltaGligsolvnonpol: 7.79753 REMARK deltaGvdw: -30.3666 REMARK deltaGelec: 0.0 REMARK deltaG: -6.530643 REMARK Cluster: 5 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -2.443 13.952 -12.554 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.074 13.642 -12.635 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.381 13.159 -11.521 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.056 12.987 -10.315 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.416 13.296 -10.220 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.114 13.761 -11.332 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.118 13.213 -13.567 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.436 14.215 -13.393 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.057 15.475 -12.852 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.331 16.601 -12.640 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.870 17.654 -12.239 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.993 16.524 -12.850 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.312 15.464 -13.357 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.929 15.634 -13.496 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.166 14.434 -13.787 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.367 12.498 -9.225 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.081 13.194 -9.020 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.871 13.287 -14.479 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.256 12.370 -15.006 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.349 13.253 -14.332 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.000 12.176 -14.907 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.942 14.298 -13.700 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.124 15.460 -12.674 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.420 17.416 -12.618 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.414 14.769 -14.508 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.549 13.774 -13.574 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.673 12.927 -11.598 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.048 12.416 -8.533 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.026 13.323 -9.231 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.170 13.992 -11.249 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -6.945 12.290 -14.685 1.00 0.00 LIG TER REMARK Energy: 42.2776 REMARK SimpleFitness: 42.2776 REMARK FullFitness: -1225.6111 REMARK InterFull: -30.8477 REMARK IntraFull: 60.0666 REMARK solvFull: -1427.02 REMARK surfFull: 172.19 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.02 REMARK deltaGcompsolvnonpol: 172.19 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.3515 REMARK deltaGligsolvnonpol: 7.83427 REMARK deltaGvdw: -30.8477 REMARK deltaGelec: 0.0 REMARK deltaG: -6.56799 REMARK Cluster: 5 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -2.555 13.923 -12.540 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.187 13.646 -12.710 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.409 13.181 -11.643 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.002 12.989 -10.396 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.356 13.274 -10.211 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.133 13.727 -11.273 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.051 12.398 -13.060 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.511 13.489 -12.938 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.254 14.636 -12.310 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.708 15.871 -12.196 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -8.364 16.826 -11.731 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.409 16.008 -12.569 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.621 15.059 -13.135 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.293 15.427 -13.399 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.387 14.338 -13.731 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.245 12.484 -9.361 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.946 13.146 -8.974 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.985 13.123 -14.411 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.301 12.317 -15.026 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.413 12.855 -14.100 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.934 11.663 -14.568 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.093 13.804 -13.411 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.270 14.445 -11.989 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.968 16.984 -12.396 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.711 14.769 -14.474 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.728 13.777 -13.684 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.641 12.966 -11.789 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.882 12.382 -8.630 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.902 13.270 -9.128 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.185 13.929 -11.118 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -6.851 11.635 -14.233 1.00 0.00 LIG TER REMARK Energy: 42.4532 REMARK SimpleFitness: 42.4532 REMARK FullFitness: -1225.5867 REMARK InterFull: -30.5123 REMARK IntraFull: 59.9116 REMARK solvFull: -1427.19 REMARK surfFull: 172.204 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.19 REMARK deltaGcompsolvnonpol: 172.204 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.3751 REMARK deltaGligsolvnonpol: 7.82372 REMARK deltaGvdw: -30.5123 REMARK deltaGelec: 0.0 REMARK deltaG: -6.542895 REMARK Cluster: 5 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -2.479 13.921 -12.544 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.109 13.625 -12.663 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.377 13.156 -11.568 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.016 12.980 -10.341 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.374 13.280 -10.207 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.109 13.732 -11.300 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.023 12.628 -13.359 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.440 13.689 -13.177 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.158 14.850 -12.546 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.561 16.054 -12.369 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -8.194 17.028 -11.911 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.238 16.136 -12.668 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.474 15.173 -13.244 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.124 15.492 -13.452 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.250 14.372 -13.762 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.297 12.484 -9.274 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.006 13.179 -8.989 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.864 13.185 -14.476 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.184 12.355 -15.064 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.317 12.981 -14.247 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.867 11.826 -14.770 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.987 13.947 -13.571 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.197 14.700 -12.284 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.760 17.083 -12.440 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.532 14.784 -14.477 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.614 13.750 -13.619 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.676 12.931 -11.673 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.959 12.394 -8.565 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.952 13.331 -9.174 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.164 13.946 -11.184 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -6.802 11.833 -14.485 1.00 0.00 LIG TER REMARK Energy: 43.6274 REMARK SimpleFitness: 43.6274 REMARK FullFitness: -1225.5284 REMARK InterFull: -30.5847 REMARK IntraFull: 60.6583 REMARK solvFull: -1427.76 REMARK surfFull: 172.158 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.76 REMARK deltaGcompsolvnonpol: 172.158 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.257 REMARK deltaGligsolvnonpol: 7.63737 REMARK deltaGvdw: -30.5847 REMARK deltaGelec: 0.0 REMARK deltaG: -6.517381 REMARK Cluster: 5 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 -2.556 14.041 -12.487 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.194 13.802 -12.748 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.362 13.257 -11.764 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.894 12.951 -10.511 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.240 13.195 -10.237 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.076 13.722 -11.220 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.519 13.796 -14.106 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.782 14.665 -13.662 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.369 15.911 -13.060 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.595 16.913 -12.578 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -8.100 17.962 -12.123 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.253 16.713 -12.587 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.589 15.653 -13.117 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.193 15.716 -13.046 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.451 14.583 -13.571 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.088 12.360 -9.562 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.762 12.935 -8.991 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.183 13.442 -14.246 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.591 12.491 -14.738 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.665 13.515 -14.249 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.325 12.461 -14.854 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.252 14.594 -13.675 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.448 15.989 -13.057 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.657 17.508 -12.151 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.817 15.007 -14.355 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.784 14.027 -13.727 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.683 13.073 -11.978 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.690 12.195 -8.813 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.729 13.000 -9.095 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.124 13.899 -11.008 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.276 12.662 -14.756 1.00 0.00 LIG TER REMARK Energy: 43.8433 REMARK SimpleFitness: 43.8433 REMARK FullFitness: -1225.4968 REMARK InterFull: -29.4517 REMARK IntraFull: 60.1239 REMARK solvFull: -1428.29 REMARK surfFull: 172.121 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.29 REMARK deltaGcompsolvnonpol: 172.121 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6893 REMARK deltaGligsolvnonpol: 7.51981 REMARK deltaGvdw: -29.4517 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4085603 REMARK Cluster: 5 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 -2.632 14.044 -12.421 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.296 13.827 -12.801 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.385 13.243 -11.914 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.813 12.881 -10.637 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.133 13.101 -10.242 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.045 13.659 -11.132 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.374 14.812 -15.258 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.699 15.449 -14.460 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.221 16.738 -13.883 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.502 17.476 -13.001 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.968 18.521 -12.499 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.251 17.039 -12.710 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.653 15.909 -13.167 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.350 15.680 -12.717 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.616 14.631 -13.401 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.060 12.243 -9.786 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.555 12.767 -8.973 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.405 13.519 -14.066 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.887 12.472 -14.434 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.811 13.839 -14.409 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.510 12.862 -15.093 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.301 15.038 -14.000 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.214 17.045 -14.183 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.676 17.659 -12.029 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.064 15.127 -14.206 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.965 14.100 -13.797 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.639 13.071 -12.223 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.481 12.063 -8.995 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.527 12.839 -8.994 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.075 13.806 -10.831 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.392 13.242 -15.267 1.00 0.00 LIG TER REMARK Energy: 43.8433 REMARK SimpleFitness: 43.8433 REMARK FullFitness: -1225.4968 REMARK InterFull: -29.4517 REMARK IntraFull: 60.1239 REMARK solvFull: -1428.29 REMARK surfFull: 172.121 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.29 REMARK deltaGcompsolvnonpol: 172.121 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6893 REMARK deltaGligsolvnonpol: 7.51981 REMARK deltaGvdw: -29.4517 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4085603 REMARK Cluster: 5 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 -2.632 14.044 -12.421 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.296 13.827 -12.801 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.385 13.243 -11.914 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.813 12.881 -10.637 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.133 13.101 -10.242 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.045 13.659 -11.132 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.374 14.812 -15.258 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.699 15.449 -14.460 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.221 16.738 -13.883 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.502 17.476 -13.001 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.968 18.521 -12.499 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.251 17.039 -12.710 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.653 15.909 -13.167 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.350 15.680 -12.717 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.616 14.631 -13.401 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.060 12.243 -9.786 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.555 12.767 -8.973 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.405 13.519 -14.066 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -3.887 12.472 -14.434 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.811 13.839 -14.409 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.510 12.862 -15.093 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.301 15.038 -14.000 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.214 17.045 -14.183 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.676 17.659 -12.029 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.064 15.127 -14.206 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.965 14.100 -13.797 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.639 13.071 -12.223 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.481 12.063 -8.995 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.527 12.839 -8.994 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.075 13.806 -10.831 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.392 13.242 -15.267 1.00 0.00 LIG TER REMARK Energy: 46.7586 REMARK SimpleFitness: 46.7586 REMARK FullFitness: -1216.6915 REMARK InterFull: -22.8037 REMARK IntraFull: 64.3632 REMARK solvFull: -1430.48 REMARK surfFull: 172.229 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.48 REMARK deltaGcompsolvnonpol: 172.229 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.7539 REMARK deltaGligsolvnonpol: 7.83828 REMARK deltaGvdw: -22.8037 REMARK deltaGelec: 0.0 REMARK deltaG: -5.86844 REMARK Cluster: 5 REMARK ClusterRank: 8 ATOM 2984 C10 LIG 1 -2.313 13.860 -12.577 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.945 13.536 -12.551 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.325 13.113 -11.372 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.072 13.015 -10.198 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.436 13.326 -10.209 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.058 13.732 -11.388 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -7.616 12.232 -14.057 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.110 13.299 -13.734 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -7.932 14.350 -13.038 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.404 15.538 -12.656 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -8.079 16.371 -12.014 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -6.117 15.785 -13.008 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.257 14.917 -13.601 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.923 15.336 -13.706 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.947 14.273 -13.887 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.438 12.625 -9.034 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.184 13.302 -9.054 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.399 13.065 -14.684 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.607 12.281 -15.190 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.857 12.775 -14.638 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.270 11.595 -15.227 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.654 13.672 -14.006 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -8.958 14.097 -12.803 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.718 16.743 -12.694 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.162 14.732 -14.496 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.361 13.610 -13.462 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.732 12.885 -11.375 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.496 12.506 -9.274 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.109 13.430 -9.337 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.114 13.970 -11.372 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -6.228 11.534 -15.045 1.00 0.00 LIG TER REMARK Energy: 49.3378 REMARK SimpleFitness: 49.3378 REMARK FullFitness: -1214.9 REMARK InterFull: -20.5381 REMARK IntraFull: 64.4291 REMARK solvFull: -1431.34 REMARK surfFull: 172.549 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1431.34 REMARK deltaGcompsolvnonpol: 172.549 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.8273 REMARK deltaGligsolvnonpol: 7.7256 REMARK deltaGvdw: -20.5381 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6613226 REMARK Cluster: 5 REMARK ClusterRank: 9 ATOM 2984 C10 LIG 1 -2.019 13.774 -12.607 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.679 13.395 -12.424 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.212 12.978 -11.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.077 12.959 -10.087 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.418 13.321 -10.252 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.896 13.709 -11.506 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -6.904 12.094 -15.475 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -6.526 13.140 -14.964 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -7.529 14.163 -14.508 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.156 15.345 -13.961 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -8.003 16.185 -13.592 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.824 15.570 -13.829 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.816 14.738 -14.195 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.517 15.192 -13.934 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.469 14.188 -13.989 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.577 12.586 -8.855 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.277 13.350 -9.177 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -2.690 12.976 -14.871 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -1.782 12.210 -15.166 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.104 12.650 -15.182 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.321 11.474 -15.875 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.058 13.515 -14.759 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -8.575 13.916 -14.637 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.551 16.517 -13.374 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.631 14.715 -14.456 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.004 13.417 -13.266 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.822 12.692 -11.064 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.363 12.391 -9.001 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.166 13.516 -9.546 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -3.938 13.985 -11.622 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.292 11.406 -15.968 1.00 0.00 LIG TER REMARK Energy: 44.5579 REMARK SimpleFitness: 44.5579 REMARK FullFitness: -1224.6667 REMARK InterFull: -14.1949 REMARK IntraFull: 59.0052 REMARK solvFull: -1441.62 REMARK surfFull: 172.143 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1441.62 REMARK deltaGcompsolvnonpol: 172.143 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9131 REMARK deltaGligsolvnonpol: 7.50572 REMARK deltaGvdw: -14.1949 REMARK deltaGelec: 0.0 REMARK deltaG: -5.763949 REMARK Cluster: 6 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 17.700 10.011 -9.877 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.075 10.212 -9.676 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.610 10.261 -8.385 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.767 10.101 -7.285 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.396 9.883 -7.473 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.863 9.841 -8.760 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.144 8.623 -15.145 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.313 9.606 -14.436 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.621 10.902 -14.758 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.780 12.013 -13.998 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.192 13.079 -14.278 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.602 11.914 -12.922 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.296 10.816 -12.527 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.093 10.954 -11.384 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.145 9.961 -11.275 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.323 10.167 -6.024 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.540 9.695 -6.410 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.747 8.547 -11.658 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.274 7.547 -11.190 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.799 8.469 -12.802 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.589 7.219 -13.352 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.209 9.625 -13.198 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.979 10.910 -15.629 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.712 12.812 -12.325 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.935 10.257 -11.975 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.733 10.336 -10.529 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.672 10.423 -8.242 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.579 10.064 -5.395 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.663 9.563 -6.810 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.802 9.680 -8.907 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.969 7.364 -14.093 1.00 0.00 LIG TER REMARK Energy: 44.5598 REMARK SimpleFitness: 44.5598 REMARK FullFitness: -1224.6492 REMARK InterFull: -14.0018 REMARK IntraFull: 59.0117 REMARK solvFull: -1441.8 REMARK surfFull: 172.141 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1441.8 REMARK deltaGcompsolvnonpol: 172.141 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9074 REMARK deltaGligsolvnonpol: 7.50592 REMARK deltaGvdw: -14.0018 REMARK deltaGelec: 0.0 REMARK deltaG: -5.757258 REMARK Cluster: 6 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 17.690 10.011 -9.891 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.066 10.212 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.602 10.258 -8.401 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.760 10.098 -7.300 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.390 9.879 -7.487 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.856 9.838 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.089 8.616 -15.125 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.264 9.599 -14.418 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.560 10.892 -14.729 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.725 12.003 -13.971 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.127 13.066 -14.240 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.563 11.907 -12.907 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.267 10.813 -12.523 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.076 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.131 9.964 -11.287 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.316 10.165 -6.039 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.534 9.693 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.736 8.549 -11.671 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.267 7.549 -11.205 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.779 8.468 -12.806 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.568 7.218 -13.356 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.178 9.623 -13.193 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.904 10.898 -15.590 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.675 12.805 -12.309 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.918 10.263 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.724 10.339 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.665 10.420 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.570 10.064 -5.412 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.657 9.562 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.795 9.676 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.938 7.361 -14.089 1.00 0.00 LIG TER REMARK Energy: 44.5598 REMARK SimpleFitness: 44.5598 REMARK FullFitness: -1224.6492 REMARK InterFull: -14.0018 REMARK IntraFull: 59.0117 REMARK solvFull: -1441.8 REMARK surfFull: 172.141 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1441.8 REMARK deltaGcompsolvnonpol: 172.141 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9074 REMARK deltaGligsolvnonpol: 7.50592 REMARK deltaGvdw: -14.0018 REMARK deltaGelec: 0.0 REMARK deltaG: -5.757258 REMARK Cluster: 6 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 17.690 10.011 -9.891 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.066 10.212 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.602 10.258 -8.401 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.760 10.098 -7.300 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.390 9.879 -7.487 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.856 9.838 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.089 8.616 -15.125 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.264 9.599 -14.418 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.560 10.892 -14.729 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.725 12.003 -13.971 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.127 13.066 -14.240 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.563 11.907 -12.907 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.267 10.813 -12.523 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.076 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.131 9.964 -11.287 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.316 10.165 -6.039 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.534 9.693 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.736 8.549 -11.671 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.267 7.549 -11.205 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.779 8.468 -12.806 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.568 7.218 -13.356 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.178 9.623 -13.193 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.904 10.898 -15.590 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.675 12.805 -12.309 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.918 10.263 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.724 10.339 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.665 10.420 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.570 10.064 -5.412 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.657 9.562 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.795 9.676 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.938 7.361 -14.089 1.00 0.00 LIG TER REMARK Energy: 44.5745 REMARK SimpleFitness: 44.5745 REMARK FullFitness: -1224.6155 REMARK InterFull: -13.7803 REMARK IntraFull: 59.0418 REMARK solvFull: -1442.01 REMARK surfFull: 172.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.01 REMARK deltaGcompsolvnonpol: 172.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8971 REMARK deltaGligsolvnonpol: 7.50568 REMARK deltaGvdw: -13.7803 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7505193 REMARK Cluster: 6 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 17.685 10.008 -9.890 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.061 10.205 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.597 10.249 -8.400 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.754 10.090 -7.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.383 9.877 -7.486 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.849 9.839 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.009 8.586 -15.065 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.201 9.575 -14.370 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.486 10.864 -14.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.666 11.980 -13.926 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.054 13.038 -14.183 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.538 11.896 -12.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.248 10.804 -12.510 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.075 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.127 9.961 -11.288 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.311 10.152 -6.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.527 9.690 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.735 8.545 -11.672 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.283 7.548 -11.220 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.766 8.461 -12.795 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.570 7.212 -13.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.149 9.610 -13.172 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.806 10.860 -15.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.663 12.799 -12.300 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.913 10.260 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.719 10.329 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.660 10.408 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.568 10.048 -5.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.650 9.558 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.788 9.682 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.928 7.351 -14.078 1.00 0.00 LIG TER REMARK Energy: 44.5745 REMARK SimpleFitness: 44.5745 REMARK FullFitness: -1224.6155 REMARK InterFull: -13.7803 REMARK IntraFull: 59.0418 REMARK solvFull: -1442.01 REMARK surfFull: 172.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.01 REMARK deltaGcompsolvnonpol: 172.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8971 REMARK deltaGligsolvnonpol: 7.50568 REMARK deltaGvdw: -13.7803 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7505193 REMARK Cluster: 6 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 17.685 10.008 -9.890 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.061 10.205 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.597 10.249 -8.400 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.754 10.090 -7.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.383 9.877 -7.486 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.849 9.839 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.009 8.586 -15.065 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.201 9.575 -14.370 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.486 10.864 -14.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.666 11.980 -13.926 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.054 13.038 -14.183 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.538 11.896 -12.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.248 10.804 -12.510 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.075 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.127 9.961 -11.288 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.311 10.152 -6.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.527 9.690 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.735 8.545 -11.672 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.283 7.548 -11.220 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.766 8.461 -12.795 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.570 7.212 -13.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.149 9.610 -13.172 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.806 10.860 -15.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.663 12.799 -12.300 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.913 10.260 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.719 10.329 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.660 10.408 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.568 10.048 -5.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.650 9.558 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.788 9.682 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.928 7.351 -14.078 1.00 0.00 LIG TER REMARK Energy: 44.5745 REMARK SimpleFitness: 44.5745 REMARK FullFitness: -1224.6155 REMARK InterFull: -13.7803 REMARK IntraFull: 59.0418 REMARK solvFull: -1442.01 REMARK surfFull: 172.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.01 REMARK deltaGcompsolvnonpol: 172.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8971 REMARK deltaGligsolvnonpol: 7.50568 REMARK deltaGvdw: -13.7803 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7505193 REMARK Cluster: 6 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 17.685 10.008 -9.890 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.061 10.205 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.597 10.249 -8.400 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.754 10.090 -7.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.383 9.877 -7.486 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.849 9.839 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.009 8.586 -15.065 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.201 9.575 -14.370 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.486 10.864 -14.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.666 11.980 -13.926 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.054 13.038 -14.183 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.538 11.896 -12.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.248 10.804 -12.510 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.075 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.127 9.961 -11.288 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.311 10.152 -6.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.527 9.690 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.735 8.545 -11.672 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.283 7.548 -11.220 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.766 8.461 -12.795 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.570 7.212 -13.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.149 9.610 -13.172 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.806 10.860 -15.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.663 12.799 -12.300 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.913 10.260 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.719 10.329 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.660 10.408 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.568 10.048 -5.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.650 9.558 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.788 9.682 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.928 7.351 -14.078 1.00 0.00 LIG TER REMARK Energy: 44.5745 REMARK SimpleFitness: 44.5745 REMARK FullFitness: -1224.6155 REMARK InterFull: -13.7803 REMARK IntraFull: 59.0418 REMARK solvFull: -1442.01 REMARK surfFull: 172.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.01 REMARK deltaGcompsolvnonpol: 172.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8971 REMARK deltaGligsolvnonpol: 7.50568 REMARK deltaGvdw: -13.7803 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7505193 REMARK Cluster: 6 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 17.685 10.008 -9.890 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.061 10.205 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.597 10.249 -8.400 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.754 10.090 -7.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.383 9.877 -7.486 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.849 9.839 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.009 8.586 -15.065 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.201 9.575 -14.370 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.486 10.864 -14.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.666 11.980 -13.926 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.054 13.038 -14.183 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.538 11.896 -12.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.248 10.804 -12.510 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.075 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.127 9.961 -11.288 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.311 10.152 -6.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.527 9.690 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.735 8.545 -11.672 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.283 7.548 -11.220 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.766 8.461 -12.795 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.570 7.212 -13.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.149 9.610 -13.172 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.806 10.860 -15.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.663 12.799 -12.300 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.913 10.260 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.719 10.329 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.660 10.408 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.568 10.048 -5.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.650 9.558 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.788 9.682 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.928 7.351 -14.078 1.00 0.00 LIG TER REMARK Energy: 44.5745 REMARK SimpleFitness: 44.5745 REMARK FullFitness: -1224.6155 REMARK InterFull: -13.7803 REMARK IntraFull: 59.0418 REMARK solvFull: -1442.01 REMARK surfFull: 172.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1442.01 REMARK deltaGcompsolvnonpol: 172.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8971 REMARK deltaGligsolvnonpol: 7.50568 REMARK deltaGvdw: -13.7803 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7505193 REMARK Cluster: 6 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 17.685 10.008 -9.890 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.061 10.205 -9.691 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.597 10.249 -8.400 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.754 10.090 -7.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.383 9.877 -7.486 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.849 9.839 -8.773 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.009 8.586 -15.065 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.201 9.575 -14.370 1.00 0.00 LIG ATOM 2992 C3 LIG 1 13.486 10.864 -14.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 13.666 11.980 -13.926 1.00 0.00 LIG ATOM 2994 O5 LIG 1 13.054 13.038 -14.183 1.00 0.00 LIG ATOM 2995 C6 LIG 1 14.538 11.896 -12.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.248 10.804 -12.510 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.075 10.954 -11.389 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.127 9.961 -11.288 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.311 10.152 -6.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.527 9.690 -6.422 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.735 8.545 -11.672 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.283 7.548 -11.220 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.766 8.461 -12.795 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.570 7.212 -13.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.149 9.610 -13.172 1.00 0.00 LIG ATOM 3006 H23 LIG 1 12.806 10.860 -15.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.663 12.799 -12.300 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.913 10.260 -11.989 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.719 10.329 -10.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.660 10.408 -8.258 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.568 10.048 -5.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.650 9.558 -6.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.788 9.682 -8.919 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.928 7.351 -14.078 1.00 0.00 LIG TER REMARK Energy: 43.0961 REMARK SimpleFitness: 43.0961 REMARK FullFitness: -1224.6587 REMARK InterFull: -35.7757 REMARK IntraFull: 59.83 REMARK solvFull: -1420.8 REMARK surfFull: 172.087 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.8 REMARK deltaGcompsolvnonpol: 172.087 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.489 REMARK deltaGligsolvnonpol: 7.43213 REMARK deltaGvdw: -35.7757 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5556026 REMARK Cluster: 7 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 36.566 5.954 30.572 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.264 5.626 29.398 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.653 5.709 28.145 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.334 6.143 28.053 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.634 6.518 29.204 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.244 6.431 30.458 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.472 6.995 36.317 1.00 0.00 LIG ATOM 2991 C2 LIG 1 38.465 6.406 35.947 1.00 0.00 LIG ATOM 2992 C3 LIG 1 37.609 5.662 36.935 1.00 0.00 LIG ATOM 2993 C4 LIG 1 36.478 5.014 36.565 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.773 4.411 37.403 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.146 5.049 35.249 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.832 5.667 34.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.303 5.559 32.963 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.269 5.785 31.901 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.750 6.209 26.805 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.337 6.984 29.127 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.244 6.923 32.151 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.782 7.562 31.257 1.00 0.00 LIG ATOM 3003 C20 LIG 1 38.653 7.095 33.569 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.651 8.019 33.819 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.976 6.377 34.500 1.00 0.00 LIG ATOM 3006 H23 LIG 1 37.932 5.674 37.968 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.239 4.521 34.974 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.872 4.872 31.838 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.280 5.257 29.467 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.196 5.415 27.254 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.843 6.521 26.976 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.059 7.130 30.048 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.690 6.711 31.346 1.00 0.00 LIG ATOM 3014 H31 LIG 1 39.801 7.978 34.784 1.00 0.00 LIG TER REMARK Energy: 43.2322 REMARK SimpleFitness: 43.2322 REMARK FullFitness: -1224.6171 REMARK InterFull: -35.9984 REMARK IntraFull: 59.9424 REMARK solvFull: -1420.62 REMARK surfFull: 172.059 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.62 REMARK deltaGcompsolvnonpol: 172.059 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.4883 REMARK deltaGligsolvnonpol: 7.43369 REMARK deltaGvdw: -35.9984 REMARK deltaGelec: 0.0 REMARK deltaG: -6.56849 REMARK Cluster: 7 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 36.533 5.992 30.485 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.234 5.627 29.323 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.629 5.686 28.066 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.317 6.136 27.956 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.620 6.559 29.093 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.221 6.492 30.351 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.330 7.120 36.261 1.00 0.00 LIG ATOM 2991 C2 LIG 1 38.312 6.555 35.885 1.00 0.00 LIG ATOM 2992 C3 LIG 1 37.400 5.885 36.876 1.00 0.00 LIG ATOM 2993 C4 LIG 1 36.254 5.267 36.498 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.493 4.741 37.338 1.00 0.00 LIG ATOM 2995 C6 LIG 1 35.976 5.239 35.169 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.716 5.787 34.173 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.229 5.627 32.870 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.217 5.831 31.824 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.741 6.177 26.704 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.337 7.057 28.997 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.206 6.956 32.071 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.774 7.564 31.174 1.00 0.00 LIG ATOM 3003 C20 LIG 1 38.579 7.162 33.493 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.577 8.085 33.744 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.866 6.483 34.426 1.00 0.00 LIG ATOM 3006 H23 LIG 1 37.688 5.935 37.919 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.062 4.727 34.888 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.809 4.911 31.781 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.245 5.245 29.407 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.172 5.362 27.185 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.832 6.491 26.865 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.058 7.235 29.912 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.669 6.809 31.229 1.00 0.00 LIG ATOM 3014 H31 LIG 1 39.703 8.069 34.713 1.00 0.00 LIG TER REMARK Energy: 43.3437 REMARK SimpleFitness: 43.3437 REMARK FullFitness: -1224.4391 REMARK InterFull: -35.2176 REMARK IntraFull: 59.8835 REMARK solvFull: -1421.2 REMARK surfFull: 172.095 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.2 REMARK deltaGcompsolvnonpol: 172.095 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.4513 REMARK deltaGligsolvnonpol: 7.43558 REMARK deltaGvdw: -35.2176 REMARK deltaGelec: 0.0 REMARK deltaG: -6.529158 REMARK Cluster: 7 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 36.496 5.988 30.491 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.225 5.628 29.346 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.647 5.686 28.076 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.339 6.137 27.936 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.616 6.560 29.057 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.188 6.489 30.328 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.082 7.066 36.375 1.00 0.00 LIG ATOM 2991 C2 LIG 1 38.087 6.491 35.954 1.00 0.00 LIG ATOM 2992 C3 LIG 1 37.155 5.788 36.903 1.00 0.00 LIG ATOM 2993 C4 LIG 1 36.039 5.149 36.476 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.267 4.583 37.281 1.00 0.00 LIG ATOM 2995 C6 LIG 1 35.799 5.149 35.139 1.00 0.00 LIG ATOM 2996 C7 LIG 1 36.565 5.721 34.176 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.125 5.574 32.856 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.144 5.811 31.846 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.791 6.183 26.670 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.337 7.061 28.932 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.118 6.937 32.143 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.740 7.536 31.275 1.00 0.00 LIG ATOM 3003 C20 LIG 1 38.433 7.131 33.581 1.00 0.00 LIG ATOM 3004 O21 LIG 1 39.428 8.042 33.880 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.693 6.433 34.480 1.00 0.00 LIG ATOM 3006 H23 LIG 1 37.408 5.824 37.955 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.903 4.628 34.819 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.747 4.897 31.804 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.233 5.246 29.453 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.211 5.363 27.207 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.882 6.506 26.810 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.040 7.247 29.840 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.615 6.802 31.195 1.00 0.00 LIG ATOM 3014 H31 LIG 1 39.527 8.004 34.852 1.00 0.00 LIG TER REMARK Energy: 44.1635 REMARK SimpleFitness: 44.1635 REMARK FullFitness: -1222.413 REMARK InterFull: -34.2122 REMARK IntraFull: 59.6932 REMARK solvFull: -1420.09 REMARK surfFull: 172.196 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.09 REMARK deltaGcompsolvnonpol: 172.196 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.284 REMARK deltaGligsolvnonpol: 7.72973 REMARK deltaGvdw: -34.2122 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4558268 REMARK Cluster: 7 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 36.576 5.913 30.633 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.281 5.643 29.450 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.658 5.732 28.204 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.325 6.123 28.130 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.619 6.446 29.294 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.238 6.346 30.542 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.031 9.100 35.594 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.704 7.967 35.267 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.531 7.297 35.928 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.121 6.054 35.579 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.129 5.522 36.120 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.836 5.415 34.617 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.897 5.907 33.929 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.415 5.084 32.921 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.284 5.731 31.955 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.728 6.189 26.888 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.303 6.860 29.236 1.00 0.00 LIG ATOM 3001 C18 LIG 1 38.009 6.997 32.362 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.861 7.519 31.655 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.488 7.688 33.567 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.124 8.863 33.922 1.00 0.00 LIG ATOM 3005 C22 LIG 1 36.410 7.148 34.187 1.00 0.00 LIG ATOM 3006 H23 LIG 1 34.009 7.863 36.689 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.486 4.423 34.350 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.085 5.002 31.798 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.308 5.304 29.506 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.204 5.468 27.304 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.807 6.448 27.075 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.020 6.957 30.162 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.681 6.580 31.442 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.628 9.202 34.692 1.00 0.00 LIG TER REMARK Energy: 44.2308 REMARK SimpleFitness: 44.2308 REMARK FullFitness: -1222.1753 REMARK InterFull: -33.9821 REMARK IntraFull: 59.6429 REMARK solvFull: -1420.04 REMARK surfFull: 172.204 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.04 REMARK deltaGcompsolvnonpol: 172.204 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.1254 REMARK deltaGligsolvnonpol: 7.74946 REMARK deltaGvdw: -33.9821 REMARK deltaGelec: 0.0 REMARK deltaG: -6.44182 REMARK Cluster: 7 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 36.549 5.918 30.626 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.276 5.643 29.457 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.675 5.726 28.199 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.343 6.118 28.098 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.618 6.449 29.248 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.214 6.354 30.507 1.00 0.00 LIG ATOM 2990 O1 LIG 1 35.868 9.202 35.451 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.541 8.065 35.142 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.319 7.434 35.751 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.908 6.187 35.412 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.870 5.693 35.901 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.673 5.504 34.522 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.778 5.961 33.880 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.334 5.107 32.919 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.229 5.733 31.962 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.768 6.176 26.846 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.305 6.866 29.165 1.00 0.00 LIG ATOM 3001 C18 LIG 1 37.966 6.989 32.379 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.851 7.487 31.695 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.414 7.706 33.556 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.063 8.870 33.926 1.00 0.00 LIG ATOM 3005 C22 LIG 1 36.296 7.201 34.132 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.759 8.032 36.458 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.321 4.512 34.261 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.021 4.990 31.824 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.301 5.302 29.534 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.237 5.458 27.311 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.844 6.435 27.016 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.006 6.969 30.085 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.639 6.594 31.394 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.538 9.233 34.667 1.00 0.00 LIG TER REMARK Energy: 44.2308 REMARK SimpleFitness: 44.2308 REMARK FullFitness: -1222.1753 REMARK InterFull: -33.9821 REMARK IntraFull: 59.6429 REMARK solvFull: -1420.04 REMARK surfFull: 172.204 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.04 REMARK deltaGcompsolvnonpol: 172.204 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.1254 REMARK deltaGligsolvnonpol: 7.74946 REMARK deltaGvdw: -33.9821 REMARK deltaGelec: 0.0 REMARK deltaG: -6.44182 REMARK Cluster: 7 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 36.549 5.918 30.626 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.276 5.643 29.457 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.675 5.726 28.199 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.343 6.118 28.098 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.618 6.449 29.248 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.214 6.354 30.507 1.00 0.00 LIG ATOM 2990 O1 LIG 1 35.868 9.202 35.451 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.541 8.065 35.142 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.319 7.434 35.751 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.908 6.187 35.412 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.870 5.693 35.901 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.673 5.504 34.522 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.778 5.961 33.880 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.334 5.107 32.919 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.229 5.733 31.962 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.768 6.176 26.846 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.305 6.866 29.165 1.00 0.00 LIG ATOM 3001 C18 LIG 1 37.966 6.989 32.379 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.851 7.487 31.695 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.414 7.706 33.556 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.063 8.870 33.926 1.00 0.00 LIG ATOM 3005 C22 LIG 1 36.296 7.201 34.132 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.759 8.032 36.458 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.321 4.512 34.261 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.021 4.990 31.824 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.301 5.302 29.534 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.237 5.458 27.311 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.844 6.435 27.016 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.006 6.969 30.085 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.639 6.594 31.394 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.538 9.233 34.667 1.00 0.00 LIG TER REMARK Energy: 44.2405 REMARK SimpleFitness: 44.2405 REMARK FullFitness: -1222.0736 REMARK InterFull: -33.4411 REMARK IntraFull: 59.5795 REMARK solvFull: -1420.43 REMARK surfFull: 172.218 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.43 REMARK deltaGcompsolvnonpol: 172.218 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.1018 REMARK deltaGligsolvnonpol: 7.77048 REMARK deltaGvdw: -33.4411 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4166183 REMARK Cluster: 7 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 36.564 5.909 30.637 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.291 5.642 29.468 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.691 5.727 28.210 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.356 6.111 28.111 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.629 6.432 29.262 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.226 6.336 30.521 1.00 0.00 LIG ATOM 2990 O1 LIG 1 35.710 9.162 35.406 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.432 8.009 35.107 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.222 7.340 35.699 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.865 6.074 35.370 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.838 5.547 35.845 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.672 5.410 34.502 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.769 5.902 33.873 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.367 5.066 32.921 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.247 5.724 31.972 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.779 6.169 26.859 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.312 6.838 29.181 1.00 0.00 LIG ATOM 3001 C18 LIG 1 37.951 6.992 32.408 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.842 7.507 31.744 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.354 7.698 33.570 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.963 8.878 33.953 1.00 0.00 LIG ATOM 3005 C22 LIG 1 36.239 7.162 34.124 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.625 7.926 36.385 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.361 4.404 34.245 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.057 5.002 31.827 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.318 5.307 29.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.254 5.465 27.321 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.854 6.423 27.031 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.011 6.933 30.102 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.649 6.569 31.408 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.411 9.229 34.680 1.00 0.00 LIG TER REMARK Energy: 44.2405 REMARK SimpleFitness: 44.2405 REMARK FullFitness: -1222.0736 REMARK InterFull: -33.4411 REMARK IntraFull: 59.5795 REMARK solvFull: -1420.43 REMARK surfFull: 172.218 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.43 REMARK deltaGcompsolvnonpol: 172.218 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.1018 REMARK deltaGligsolvnonpol: 7.77048 REMARK deltaGvdw: -33.4411 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4166183 REMARK Cluster: 7 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 36.564 5.909 30.637 1.00 0.00 LIG ATOM 2985 C11 LIG 1 37.291 5.642 29.468 1.00 0.00 LIG ATOM 2986 C12 LIG 1 36.691 5.727 28.210 1.00 0.00 LIG ATOM 2987 C13 LIG 1 35.356 6.111 28.111 1.00 0.00 LIG ATOM 2988 C15 LIG 1 34.629 6.432 29.262 1.00 0.00 LIG ATOM 2989 C17 LIG 1 35.226 6.336 30.521 1.00 0.00 LIG ATOM 2990 O1 LIG 1 35.710 9.162 35.406 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.432 8.009 35.107 1.00 0.00 LIG ATOM 2992 C3 LIG 1 34.222 7.340 35.699 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.865 6.074 35.370 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.838 5.547 35.845 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.672 5.410 34.502 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.769 5.902 33.873 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.367 5.066 32.921 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.247 5.724 31.972 1.00 0.00 LIG ATOM 2999 O14 LIG 1 34.779 6.169 26.859 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.312 6.838 29.181 1.00 0.00 LIG ATOM 3001 C18 LIG 1 37.951 6.992 32.408 1.00 0.00 LIG ATOM 3002 O19 LIG 1 38.842 7.507 31.744 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.354 7.698 33.570 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.963 8.878 33.953 1.00 0.00 LIG ATOM 3005 C22 LIG 1 36.239 7.162 34.124 1.00 0.00 LIG ATOM 3006 H23 LIG 1 33.625 7.926 36.385 1.00 0.00 LIG ATOM 3007 H24 LIG 1 34.361 4.404 34.245 1.00 0.00 LIG ATOM 3008 H25 LIG 1 38.057 5.002 31.827 1.00 0.00 LIG ATOM 3009 H26 LIG 1 38.318 5.307 29.544 1.00 0.00 LIG ATOM 3010 H27 LIG 1 37.254 5.465 27.321 1.00 0.00 LIG ATOM 3011 H28 LIG 1 33.854 6.423 27.031 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.011 6.933 30.102 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.649 6.569 31.408 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.411 9.229 34.680 1.00 0.00 LIG TER REMARK Energy: 43.8212 REMARK SimpleFitness: 43.8212 REMARK FullFitness: -1224.1244 REMARK InterFull: -28.9152 REMARK IntraFull: 59.9788 REMARK solvFull: -1427.46 REMARK surfFull: 172.272 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.46 REMARK deltaGcompsolvnonpol: 172.272 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8368 REMARK deltaGligsolvnonpol: 7.52308 REMARK deltaGvdw: -28.9152 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2840037 REMARK Cluster: 8 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -2.850 14.162 -12.218 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.597 13.933 -12.810 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.583 13.272 -12.106 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.829 12.842 -10.802 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.064 13.069 -10.196 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.067 13.730 -10.897 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.520 17.057 -13.484 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.380 17.424 -13.233 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -7.057 18.891 -13.154 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -5.810 19.340 -12.872 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -5.559 20.563 -12.809 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -4.851 18.404 -12.652 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.007 17.056 -12.685 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.875 16.287 -12.396 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.902 14.950 -12.955 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.139 12.132 -10.132 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.316 12.643 -8.907 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.249 14.242 -12.960 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.363 13.028 -13.061 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.434 15.137 -13.020 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.671 14.526 -13.099 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.209 16.475 -12.982 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -7.871 19.582 -13.330 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.866 18.784 -12.407 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.609 15.034 -14.007 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -1.406 14.279 -13.820 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.377 13.090 -12.576 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.285 11.916 -9.281 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.282 12.711 -8.792 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.008 13.943 -10.417 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -8.315 15.257 -13.168 1.00 0.00 LIG TER REMARK Energy: 43.8618 REMARK SimpleFitness: 43.8618 REMARK FullFitness: -1224.0121 REMARK InterFull: -29.4094 REMARK IntraFull: 60.2533 REMARK solvFull: -1427.11 REMARK surfFull: 172.254 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.11 REMARK deltaGcompsolvnonpol: 172.254 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8273 REMARK deltaGligsolvnonpol: 7.52661 REMARK deltaGvdw: -29.4094 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3119555 REMARK Cluster: 8 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -2.845 14.149 -12.218 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.590 13.912 -12.804 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.580 13.254 -12.094 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.829 12.834 -10.787 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.066 13.067 -10.186 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.065 13.727 -10.894 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.484 17.170 -13.246 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.321 17.510 -13.083 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.956 18.969 -13.041 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -5.681 19.389 -12.853 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -5.395 20.604 -12.825 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -4.734 18.430 -12.683 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.927 17.087 -12.684 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.801 16.295 -12.441 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.887 14.944 -12.959 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.136 12.128 -10.109 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.322 12.649 -8.896 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.254 14.276 -12.920 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.405 13.065 -13.012 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.417 15.201 -12.928 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.671 14.620 -12.944 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.158 16.533 -12.906 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -7.762 19.680 -13.168 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.726 18.787 -12.505 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.613 14.988 -14.018 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -1.395 14.253 -13.815 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.382 13.069 -12.559 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.290 11.923 -9.256 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.289 12.715 -8.788 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.006 13.947 -10.416 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -8.300 15.366 -12.978 1.00 0.00 LIG TER REMARK Energy: 43.8494 REMARK SimpleFitness: 43.8494 REMARK FullFitness: -1223.9623 REMARK InterFull: -29.1553 REMARK IntraFull: 60.1081 REMARK solvFull: -1427.18 REMARK surfFull: 172.265 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.18 REMARK deltaGcompsolvnonpol: 172.265 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.813 REMARK deltaGligsolvnonpol: 7.52198 REMARK deltaGvdw: -29.1553 REMARK deltaGelec: 0.0 REMARK deltaG: -6.291602 REMARK Cluster: 8 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -2.873 14.161 -12.202 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.629 13.929 -12.814 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.605 13.268 -12.126 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.830 12.840 -10.817 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.056 13.067 -10.193 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.068 13.730 -10.878 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.524 17.163 -13.283 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -7.364 17.508 -13.103 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -7.002 18.968 -13.075 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -5.732 19.392 -12.867 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -5.449 20.609 -12.848 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -4.787 18.437 -12.669 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.977 17.094 -12.658 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.854 16.305 -12.393 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.931 14.958 -12.922 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.149 12.132 -10.162 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.290 12.636 -8.903 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.294 14.281 -12.872 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.439 13.069 -12.953 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.460 15.203 -12.897 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.712 14.618 -12.910 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.204 16.536 -12.892 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -7.807 19.675 -13.228 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.782 18.799 -12.479 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.669 15.014 -13.985 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -1.454 14.275 -13.827 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.347 13.086 -12.610 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.260 11.924 -9.301 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.256 12.697 -8.779 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -3.999 13.947 -10.381 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -8.342 15.363 -12.959 1.00 0.00 LIG TER REMARK Energy: 44.6477 REMARK SimpleFitness: 44.6477 REMARK FullFitness: -1223.7576 REMARK InterFull: -31.7983 REMARK IntraFull: 60.1807 REMARK solvFull: -1424.47 REMARK surfFull: 172.33 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.47 REMARK deltaGcompsolvnonpol: 172.33 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8623 REMARK deltaGligsolvnonpol: 7.52294 REMARK deltaGvdw: -31.7983 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3666973 REMARK Cluster: 8 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -2.647 14.200 -12.378 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.344 13.892 -12.804 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.457 13.211 -11.967 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.871 12.843 -10.688 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.164 13.138 -10.250 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.053 13.806 -11.089 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -7.516 17.916 -14.562 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -6.390 18.102 -14.122 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -5.820 19.494 -14.049 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.574 19.739 -13.574 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.105 20.897 -13.544 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -3.866 18.673 -13.119 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.242 17.371 -13.166 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.309 16.435 -12.711 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.507 15.096 -13.230 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.001 12.157 -9.871 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.569 12.814 -8.973 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.952 14.630 -13.325 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.276 13.450 -13.332 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -5.934 15.709 -13.618 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.242 15.322 -13.833 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.473 16.986 -13.621 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.444 20.300 -14.413 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -2.882 18.893 -12.722 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.124 15.081 -14.256 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -1.009 14.215 -13.784 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.549 12.992 -12.305 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.519 11.995 -9.062 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.534 12.948 -8.964 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.037 14.079 -10.730 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.722 16.145 -14.047 1.00 0.00 LIG TER REMARK Energy: 48.445 REMARK SimpleFitness: 48.445 REMARK FullFitness: -1220.2865 REMARK InterFull: -17.5957 REMARK IntraFull: 59.9502 REMARK solvFull: -1434.96 REMARK surfFull: 172.319 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1434.96 REMARK deltaGcompsolvnonpol: 172.319 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.537 REMARK deltaGligsolvnonpol: 7.51699 REMARK deltaGvdw: -17.5957 REMARK deltaGelec: 0.0 REMARK deltaG: -5.624305 REMARK Cluster: 8 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -2.971 14.252 -12.425 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -3.174 13.774 -11.118 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -2.153 13.147 -10.404 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.908 12.998 -11.006 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -0.684 13.471 -12.306 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -1.711 14.093 -13.017 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -8.973 15.903 -14.250 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -8.031 16.474 -13.718 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -8.145 17.922 -13.326 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -7.131 18.588 -12.722 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -7.254 19.781 -12.374 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.976 17.902 -12.521 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.748 16.593 -12.797 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.495 16.086 -12.434 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -4.088 14.914 -13.185 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.082 12.352 -10.303 1.00 0.00 LIG ATOM 3000 O16 LIG 1 0.542 13.325 -12.921 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.177 13.911 -13.525 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -4.941 12.747 -13.818 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.536 14.491 -13.689 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.531 13.629 -14.111 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.690 15.809 -13.405 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -9.089 18.411 -13.528 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.173 18.458 -12.049 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.700 15.274 -14.144 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -4.140 13.900 -10.658 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -2.336 12.773 -9.403 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.867 12.462 -10.867 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.434 13.726 -13.801 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -1.541 14.452 -14.027 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -8.331 14.183 -14.195 1.00 0.00 LIG TER REMARK Energy: 48.3938 REMARK SimpleFitness: 48.3938 REMARK FullFitness: -1219.8097 REMARK InterFull: -17.5194 REMARK IntraFull: 60.2028 REMARK solvFull: -1434.87 REMARK surfFull: 172.377 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1434.87 REMARK deltaGcompsolvnonpol: 172.377 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.4891 REMARK deltaGligsolvnonpol: 7.52275 REMARK deltaGvdw: -17.5194 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6095705 REMARK Cluster: 8 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 -3.032 14.178 -12.256 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -3.135 13.775 -10.913 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -2.081 13.146 -10.255 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.894 12.936 -10.946 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -0.760 13.342 -12.281 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -1.827 13.959 -12.938 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -9.111 16.122 -13.402 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -8.054 16.672 -13.123 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -7.998 18.165 -12.954 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.851 18.812 -12.630 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.827 20.051 -12.474 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.736 18.052 -12.477 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -5.652 16.701 -12.574 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -4.404 16.127 -12.304 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -4.188 14.848 -12.952 1.00 0.00 LIG ATOM 2999 O14 LIG 1 0.132 12.295 -10.294 1.00 0.00 LIG ATOM 3000 O16 LIG 1 0.411 13.129 -12.979 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.385 13.915 -13.043 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.277 12.718 -13.268 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.711 14.585 -13.055 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.817 13.768 -13.199 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -6.730 15.935 -12.924 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -8.924 18.709 -13.087 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -4.832 18.587 -12.207 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.902 15.065 -13.986 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -4.041 13.976 -10.369 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -2.189 12.831 -9.223 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.871 12.362 -10.922 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.248 13.495 -13.866 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -1.729 14.268 -13.973 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -8.583 14.373 -13.223 1.00 0.00 LIG TER REMARK Energy: 1316.04 REMARK SimpleFitness: 1316.04 REMARK FullFitness: 48.175064 REMARK InterFull: 677.088 REMARK IntraFull: 630.005 REMARK solvFull: -1431.2 REMARK surfFull: 172.282 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1431.2 REMARK deltaGcompsolvnonpol: 172.282 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.7719 REMARK deltaGligsolvnonpol: 7.76152 REMARK deltaGvdw: 677.088 REMARK deltaGelec: 0.0 REMARK deltaG: 60.433033 REMARK Cluster: 8 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 -2.472 13.592 -11.390 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.462 13.438 -9.986 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -1.256 13.664 -9.254 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.176 14.437 -9.836 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -0.099 13.940 -11.234 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -1.219 13.591 -11.987 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -7.802 16.567 -13.890 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -6.657 16.874 -13.588 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.153 18.270 -13.836 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.889 18.647 -13.519 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.481 19.806 -13.746 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -4.098 17.716 -12.926 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.412 16.417 -12.689 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.414 15.623 -12.122 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.579 14.186 -12.267 1.00 0.00 LIG ATOM 2999 O14 LIG 1 1.191 16.306 -8.897 1.00 0.00 LIG ATOM 3000 O16 LIG 1 1.012 14.111 -12.036 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.018 13.706 -12.133 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.352 12.551 -11.938 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.053 14.661 -12.625 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.350 14.187 -12.700 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.654 15.914 -12.950 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.844 18.966 -14.293 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.104 18.046 -12.648 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.332 13.949 -13.308 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.391 13.280 -9.448 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -1.287 13.548 -8.196 1.00 0.00 LIG ATOM 3011 H28 LIG 1 1.070 16.272 -7.931 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.729 13.861 -12.932 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -1.151 13.581 -13.070 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.872 14.924 -13.072 1.00 0.00 LIG TER REMARK Energy: 1317.99 REMARK SimpleFitness: 1317.99 REMARK FullFitness: 49.55304 REMARK InterFull: 682.787 REMARK IntraFull: 627.858 REMARK solvFull: -1433.35 REMARK surfFull: 172.258 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.35 REMARK deltaGcompsolvnonpol: 172.258 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.4709 REMARK deltaGligsolvnonpol: 7.76429 REMARK deltaGvdw: 682.787 REMARK deltaGelec: 0.0 REMARK deltaG: 60.758415 REMARK Cluster: 8 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 -2.460 13.587 -11.408 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.466 13.443 -10.004 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -1.268 13.675 -9.263 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -0.176 14.437 -9.837 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -0.088 13.932 -11.232 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -1.200 13.577 -11.992 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -7.782 16.660 -13.794 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -6.623 16.943 -13.523 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.103 18.333 -13.769 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.822 18.683 -13.493 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.400 19.838 -13.713 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -4.024 17.726 -12.952 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.356 16.433 -12.712 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.353 15.619 -12.186 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.556 14.183 -12.295 1.00 0.00 LIG ATOM 2999 O14 LIG 1 1.190 16.306 -8.897 1.00 0.00 LIG ATOM 3000 O16 LIG 1 1.026 14.107 -12.030 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -5.001 13.731 -12.138 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.346 12.576 -11.958 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -6.029 14.710 -12.598 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -7.336 14.259 -12.644 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -5.617 15.957 -12.929 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.799 19.050 -14.186 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.012 18.034 -12.712 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.321 13.916 -13.331 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.401 13.294 -9.473 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -1.311 13.565 -8.205 1.00 0.00 LIG ATOM 3011 H28 LIG 1 1.930 16.427 -9.518 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.751 13.837 -12.923 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -1.126 13.560 -13.075 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -7.853 15.007 -13.000 1.00 0.00 LIG TER REMARK Energy: 45.6812 REMARK SimpleFitness: 45.6812 REMARK FullFitness: -1223.9496 REMARK InterFull: -28.6528 REMARK IntraFull: 59.6872 REMARK solvFull: -1427.59 REMARK surfFull: 172.606 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.59 REMARK deltaGcompsolvnonpol: 172.606 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6104 REMARK deltaGligsolvnonpol: 7.46333 REMARK deltaGvdw: -28.6528 REMARK deltaGelec: 0.0 REMARK deltaG: -6.243744 REMARK Cluster: 9 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -2.277 13.977 -12.689 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.913 13.637 -12.661 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.319 13.133 -11.500 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.086 12.977 -10.348 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.444 13.306 -10.359 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.047 13.783 -11.524 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.791 14.937 -18.077 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.628 15.547 -17.029 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.229 16.912 -16.837 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.060 17.622 -15.694 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.554 18.762 -15.560 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.330 17.040 -14.706 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.696 15.841 -14.765 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.911 15.486 -13.662 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.871 14.517 -13.969 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.484 12.485 -9.208 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.197 13.220 -9.208 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.280 13.391 -14.904 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.671 12.332 -14.983 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.281 13.772 -15.934 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.584 12.821 -16.891 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.812 15.018 -15.851 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.796 17.316 -17.666 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.203 17.626 -13.803 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.083 15.074 -14.490 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.310 13.764 -13.553 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.732 12.879 -11.491 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.216 12.412 -8.569 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.117 13.403 -9.480 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.103 14.031 -11.523 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.197 13.265 -17.509 1.00 0.00 LIG TER REMARK Energy: 45.6812 REMARK SimpleFitness: 45.6812 REMARK FullFitness: -1223.9496 REMARK InterFull: -28.6528 REMARK IntraFull: 59.6872 REMARK solvFull: -1427.59 REMARK surfFull: 172.606 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.59 REMARK deltaGcompsolvnonpol: 172.606 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6104 REMARK deltaGligsolvnonpol: 7.46333 REMARK deltaGvdw: -28.6528 REMARK deltaGelec: 0.0 REMARK deltaG: -6.243744 REMARK Cluster: 9 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -2.277 13.977 -12.689 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.913 13.637 -12.661 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.319 13.133 -11.500 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.086 12.977 -10.348 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.444 13.306 -10.359 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.047 13.783 -11.524 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.791 14.937 -18.077 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.628 15.547 -17.029 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.229 16.912 -16.837 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.060 17.622 -15.694 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.554 18.762 -15.560 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.330 17.040 -14.706 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.696 15.841 -14.765 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.911 15.486 -13.662 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.871 14.517 -13.969 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.484 12.485 -9.208 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.197 13.220 -9.208 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.280 13.391 -14.904 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.671 12.332 -14.983 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.281 13.772 -15.934 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.584 12.821 -16.891 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.812 15.018 -15.851 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.796 17.316 -17.666 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.203 17.626 -13.803 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -2.083 15.074 -14.490 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.310 13.764 -13.553 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.732 12.879 -11.491 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.216 12.412 -8.569 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.117 13.403 -9.480 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.103 14.031 -11.523 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.197 13.265 -17.509 1.00 0.00 LIG TER REMARK Energy: 45.8048 REMARK SimpleFitness: 45.8048 REMARK FullFitness: -1223.8293 REMARK InterFull: -28.4418 REMARK IntraFull: 59.5693 REMARK solvFull: -1427.58 REMARK surfFull: 172.623 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.58 REMARK deltaGcompsolvnonpol: 172.623 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5793 REMARK deltaGligsolvnonpol: 7.45317 REMARK deltaGvdw: -28.4418 REMARK deltaGelec: 0.0 REMARK deltaG: -6.222505 REMARK Cluster: 9 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -2.199 13.986 -12.750 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.827 13.686 -12.690 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.248 13.191 -11.519 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.038 13.004 -10.387 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.403 13.302 -10.426 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.991 13.770 -11.603 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.687 14.754 -18.199 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.560 15.374 -17.152 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.276 16.682 -16.952 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.162 17.398 -15.807 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.762 18.485 -15.660 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.372 16.882 -14.830 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.652 15.734 -14.889 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.866 15.426 -13.772 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.777 14.504 -14.046 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.450 12.517 -9.237 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.181 13.181 -9.295 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.103 13.363 -14.996 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.463 12.321 -15.040 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.079 13.703 -16.064 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.289 12.750 -17.043 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.698 14.908 -15.980 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.892 17.035 -17.770 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.296 17.467 -13.920 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.998 15.095 -14.542 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.206 13.834 -13.567 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.810 12.973 -11.488 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.193 12.426 -8.614 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.098 13.356 -9.582 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.053 13.992 -11.626 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.918 13.157 -17.670 1.00 0.00 LIG TER REMARK Energy: 45.8048 REMARK SimpleFitness: 45.8048 REMARK FullFitness: -1223.8293 REMARK InterFull: -28.4418 REMARK IntraFull: 59.5693 REMARK solvFull: -1427.58 REMARK surfFull: 172.623 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.58 REMARK deltaGcompsolvnonpol: 172.623 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5793 REMARK deltaGligsolvnonpol: 7.45317 REMARK deltaGvdw: -28.4418 REMARK deltaGelec: 0.0 REMARK deltaG: -6.222505 REMARK Cluster: 9 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -2.199 13.986 -12.750 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.827 13.686 -12.690 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.248 13.191 -11.519 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.038 13.004 -10.387 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.403 13.302 -10.426 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.991 13.770 -11.603 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.687 14.754 -18.199 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.560 15.374 -17.152 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.276 16.682 -16.952 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.162 17.398 -15.807 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.762 18.485 -15.660 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.372 16.882 -14.830 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.652 15.734 -14.889 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.866 15.426 -13.772 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.777 14.504 -14.046 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.450 12.517 -9.237 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.181 13.181 -9.295 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.103 13.363 -14.996 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.463 12.321 -15.040 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.079 13.703 -16.064 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.289 12.750 -17.043 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.698 14.908 -15.980 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.892 17.035 -17.770 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.296 17.467 -13.920 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.998 15.095 -14.542 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.206 13.834 -13.567 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.810 12.973 -11.488 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.193 12.426 -8.614 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.098 13.356 -9.582 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.053 13.992 -11.626 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.918 13.157 -17.670 1.00 0.00 LIG TER REMARK Energy: 45.8365 REMARK SimpleFitness: 45.8365 REMARK FullFitness: -1223.8203 REMARK InterFull: -28.6137 REMARK IntraFull: 59.5925 REMARK solvFull: -1427.43 REMARK surfFull: 172.631 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.43 REMARK deltaGcompsolvnonpol: 172.631 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.599 REMARK deltaGligsolvnonpol: 7.45546 REMARK deltaGvdw: -28.6137 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2278476 REMARK Cluster: 9 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -2.201 13.976 -12.740 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.829 13.674 -12.678 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.251 13.181 -11.506 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.041 12.994 -10.375 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.406 13.293 -10.415 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.992 13.762 -11.593 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.580 14.779 -18.251 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.473 15.395 -17.199 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.155 16.724 -17.023 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.060 17.437 -15.873 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.632 18.540 -15.747 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.322 16.897 -14.870 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.627 15.732 -14.909 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.871 15.407 -13.775 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.776 14.489 -14.040 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.458 12.497 -9.227 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.186 13.170 -9.286 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.102 13.345 -14.990 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.467 12.300 -15.024 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.067 13.690 -16.069 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.281 12.736 -17.045 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.663 14.907 -16.000 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.731 17.092 -17.862 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.259 17.483 -13.959 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.996 15.081 -14.532 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.207 13.818 -13.554 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.806 12.955 -11.474 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.204 12.395 -8.607 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.103 13.337 -9.576 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.054 13.979 -11.616 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.893 13.151 -17.684 1.00 0.00 LIG TER REMARK Energy: 45.8365 REMARK SimpleFitness: 45.8365 REMARK FullFitness: -1223.8203 REMARK InterFull: -28.6137 REMARK IntraFull: 59.5925 REMARK solvFull: -1427.43 REMARK surfFull: 172.631 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.43 REMARK deltaGcompsolvnonpol: 172.631 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.599 REMARK deltaGligsolvnonpol: 7.45546 REMARK deltaGvdw: -28.6137 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2278476 REMARK Cluster: 9 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 -2.201 13.976 -12.740 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.829 13.674 -12.678 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.251 13.181 -11.506 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.041 12.994 -10.375 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.406 13.293 -10.415 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.992 13.762 -11.593 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -5.580 14.779 -18.251 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -5.473 15.395 -17.199 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -6.155 16.724 -17.023 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -6.060 17.437 -15.873 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -6.632 18.540 -15.747 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -5.322 16.897 -14.870 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -4.627 15.732 -14.909 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.871 15.407 -13.775 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.776 14.489 -14.040 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.458 12.497 -9.227 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.186 13.170 -9.286 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -3.102 13.345 -14.990 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.467 12.300 -15.024 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.067 13.690 -16.069 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -4.281 12.736 -17.045 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -4.663 14.907 -16.000 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -6.731 17.092 -17.862 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -5.259 17.483 -13.959 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.996 15.081 -14.532 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.207 13.818 -13.554 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.806 12.955 -11.474 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.204 12.395 -8.607 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.103 13.337 -9.576 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.054 13.979 -11.616 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.893 13.151 -17.684 1.00 0.00 LIG TER REMARK Energy: 46.5872 REMARK SimpleFitness: 46.5872 REMARK FullFitness: -1222.3263 REMARK InterFull: -30.3223 REMARK IntraFull: 59.855 REMARK solvFull: -1424.54 REMARK surfFull: 172.681 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.54 REMARK deltaGcompsolvnonpol: 172.681 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8783 REMARK deltaGligsolvnonpol: 7.49693 REMARK deltaGvdw: -30.3223 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1947117 REMARK Cluster: 9 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 -1.814 13.975 -12.792 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.498 13.542 -12.563 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.128 12.994 -11.336 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.067 12.882 -10.317 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.386 13.291 -10.532 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.773 13.818 -11.770 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.950 15.675 -18.683 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -3.866 16.231 -17.597 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -4.112 17.711 -17.475 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.022 18.363 -16.289 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.200 19.597 -16.212 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -3.738 17.614 -15.191 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -3.424 16.293 -15.173 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.995 15.751 -13.953 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.140 14.591 -14.130 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.671 12.350 -9.106 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.305 13.209 -9.509 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -2.672 13.568 -15.117 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.403 12.375 -15.065 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -3.316 14.172 -16.317 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -3.684 13.317 -17.337 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.511 15.516 -16.296 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -4.341 18.244 -18.389 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.677 18.152 -14.252 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.200 14.962 -14.557 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.246 13.646 -13.345 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.889 12.676 -11.168 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.497 12.293 -8.591 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.172 13.436 -9.897 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -3.797 14.140 -11.932 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.032 13.893 -18.044 1.00 0.00 LIG TER REMARK Energy: 49.7453 REMARK SimpleFitness: 49.7453 REMARK FullFitness: -1214.9023 REMARK InterFull: -23.3654 REMARK IntraFull: 64.1202 REMARK solvFull: -1428.3 REMARK surfFull: 172.643 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.3 REMARK deltaGcompsolvnonpol: 172.643 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.2571 REMARK deltaGligsolvnonpol: 7.49465 REMARK deltaGvdw: -23.3654 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6244974 REMARK Cluster: 9 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 -1.856 13.921 -12.713 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.543 13.470 -12.506 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.149 12.955 -11.270 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.061 12.893 -10.221 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.383 13.304 -10.421 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.791 13.798 -11.664 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -4.366 15.661 -18.451 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -4.194 16.215 -17.374 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -4.433 17.694 -17.229 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.239 18.344 -16.054 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.417 19.577 -15.958 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -3.844 17.597 -14.991 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -3.537 16.275 -15.000 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -3.013 15.735 -13.818 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.209 14.546 -14.040 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.626 12.438 -8.991 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.285 13.283 -9.380 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -2.806 13.539 -15.008 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.514 12.351 -15.007 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -3.534 14.155 -16.152 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -3.958 13.308 -17.158 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.723 15.498 -16.111 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -4.747 18.229 -18.116 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.693 18.135 -14.062 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.276 14.890 -14.503 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.184 13.543 -13.307 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.871 12.636 -11.122 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.319 12.244 -9.103 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.157 13.486 -9.767 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -3.811 14.138 -11.804 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.346 13.891 -17.839 1.00 0.00 LIG TER REMARK Energy: 49.9915 REMARK SimpleFitness: 49.9915 REMARK FullFitness: -1214.4912 REMARK InterFull: -23.2512 REMARK IntraFull: 64.128 REMARK solvFull: -1428.03 REMARK surfFull: 172.662 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.03 REMARK deltaGcompsolvnonpol: 172.662 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.2411 REMARK deltaGligsolvnonpol: 7.48925 REMARK deltaGvdw: -23.2512 REMARK deltaGelec: 0.0 REMARK deltaG: -5.5958405 REMARK Cluster: 9 REMARK ClusterRank: 8 ATOM 2984 C10 LIG 1 -1.810 13.925 -12.737 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.504 13.469 -12.498 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.143 12.953 -11.253 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.079 12.901 -10.225 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.393 13.319 -10.456 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.771 13.811 -11.711 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -4.126 15.594 -18.584 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -3.981 16.163 -17.511 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -4.229 17.642 -17.391 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -4.072 18.309 -16.221 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -4.263 19.541 -16.145 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -3.698 17.577 -15.138 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -3.405 16.253 -15.116 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.940 15.724 -13.905 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -2.124 14.536 -14.081 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.673 12.448 -8.984 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.315 13.308 -9.433 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -2.685 13.516 -15.057 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -2.408 12.325 -15.020 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -3.350 14.119 -16.244 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -3.714 13.261 -17.265 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.543 15.463 -16.226 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -4.528 18.162 -18.292 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -3.573 18.129 -14.213 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.178 14.878 -14.517 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.242 13.537 -13.281 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.871 12.625 -11.082 1.00 0.00 LIG ATOM 3011 H28 LIG 1 0.276 12.259 -9.072 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.180 13.514 -9.834 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -3.786 14.154 -11.877 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.072 13.835 -17.969 1.00 0.00 LIG TER REMARK Energy: 38.0999 REMARK SimpleFitness: 38.0999 REMARK FullFitness: -1223.8523 REMARK InterFull: -42.3692 REMARK IntraFull: 59.2898 REMARK solvFull: -1411.34 REMARK surfFull: 170.567 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1411.34 REMARK deltaGcompsolvnonpol: 170.567 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6722 REMARK deltaGligsolvnonpol: 7.48704 REMARK deltaGvdw: -42.3692 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7381663 REMARK Cluster: 10 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 15.186 8.655 10.744 1.00 0.00 LIG ATOM 2985 C11 LIG 1 14.872 7.818 9.658 1.00 0.00 LIG ATOM 2986 C12 LIG 1 13.846 8.152 8.768 1.00 0.00 LIG ATOM 2987 C13 LIG 1 13.122 9.326 8.961 1.00 0.00 LIG ATOM 2988 C15 LIG 1 13.414 10.165 10.041 1.00 0.00 LIG ATOM 2989 C17 LIG 1 14.445 9.840 10.924 1.00 0.00 LIG ATOM 2990 O1 LIG 1 20.576 9.605 14.243 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.419 9.289 14.488 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.991 9.046 15.907 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.724 8.688 16.227 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.391 8.481 17.413 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.838 8.566 15.204 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.092 8.742 13.882 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.010 8.563 13.011 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.368 8.324 11.623 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.133 9.648 8.054 1.00 0.00 LIG ATOM 3000 O16 LIG 1 12.710 11.335 10.245 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.609 9.032 11.107 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.818 9.230 9.918 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.649 9.319 12.128 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.855 9.806 11.658 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.333 9.094 13.428 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.748 9.168 16.670 1.00 0.00 LIG ATOM 3007 H24 LIG 1 15.828 8.287 15.482 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.572 7.251 11.542 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.449 6.916 9.488 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.621 7.511 7.924 1.00 0.00 LIG ATOM 3011 H28 LIG 1 11.766 10.486 8.387 1.00 0.00 LIG ATOM 3012 H29 LIG 1 13.098 11.733 11.043 1.00 0.00 LIG ATOM 3013 H30 LIG 1 14.688 10.505 11.745 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.417 9.910 12.450 1.00 0.00 LIG TER REMARK Energy: 38.0062 REMARK SimpleFitness: 38.0062 REMARK FullFitness: -1222.948 REMARK InterFull: -43.9848 REMARK IntraFull: 60.5499 REMARK solvFull: -1410.12 REMARK surfFull: 170.607 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1410.12 REMARK deltaGcompsolvnonpol: 170.607 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2886 REMARK deltaGligsolvnonpol: 7.50082 REMARK deltaGvdw: -43.9848 REMARK deltaGelec: 0.0 REMARK deltaG: -6.714936 REMARK Cluster: 10 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 15.322 8.753 10.666 1.00 0.00 LIG ATOM 2985 C11 LIG 1 14.918 7.847 9.670 1.00 0.00 LIG ATOM 2986 C12 LIG 1 13.865 8.158 8.802 1.00 0.00 LIG ATOM 2987 C13 LIG 1 13.209 9.382 8.926 1.00 0.00 LIG ATOM 2988 C15 LIG 1 13.600 10.293 9.913 1.00 0.00 LIG ATOM 2989 C17 LIG 1 14.652 9.987 10.777 1.00 0.00 LIG ATOM 2990 O1 LIG 1 20.707 9.664 14.186 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.552 9.336 14.422 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.126 9.041 15.833 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.856 8.684 16.143 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.516 8.457 17.323 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.976 8.573 15.115 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.225 8.804 13.801 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.143 8.652 12.924 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.510 8.428 11.538 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.184 9.677 8.048 1.00 0.00 LIG ATOM 3000 O16 LIG 1 12.968 11.512 10.042 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.744 9.159 11.035 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.952 9.377 9.849 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.780 9.437 12.063 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.979 9.953 11.608 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.466 9.173 13.357 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.884 9.139 16.600 1.00 0.00 LIG ATOM 3007 H24 LIG 1 15.967 8.275 15.383 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.732 7.359 11.446 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.438 6.902 9.558 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.573 7.457 8.030 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.088 8.889 7.488 1.00 0.00 LIG ATOM 3012 H29 LIG 1 12.293 11.505 9.340 1.00 0.00 LIG ATOM 3013 H30 LIG 1 14.961 10.707 11.527 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.540 10.042 12.403 1.00 0.00 LIG TER REMARK Energy: 38.073 REMARK SimpleFitness: 38.073 REMARK FullFitness: -1222.7903 REMARK InterFull: -43.6841 REMARK IntraFull: 60.4809 REMARK solvFull: -1410.18 REMARK surfFull: 170.593 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1410.18 REMARK deltaGcompsolvnonpol: 170.593 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.3071 REMARK deltaGligsolvnonpol: 7.5044 REMARK deltaGvdw: -43.6841 REMARK deltaGelec: 0.0 REMARK deltaG: -6.690696 REMARK Cluster: 10 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 15.399 8.764 10.638 1.00 0.00 LIG ATOM 2985 C11 LIG 1 14.957 7.834 9.682 1.00 0.00 LIG ATOM 2986 C12 LIG 1 13.900 8.140 8.818 1.00 0.00 LIG ATOM 2987 C13 LIG 1 13.278 9.384 8.905 1.00 0.00 LIG ATOM 2988 C15 LIG 1 13.710 10.322 9.849 1.00 0.00 LIG ATOM 2989 C17 LIG 1 14.766 10.021 10.709 1.00 0.00 LIG ATOM 2990 O1 LIG 1 20.738 9.612 14.244 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.573 9.310 14.461 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.117 9.030 15.866 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.837 8.689 16.155 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.478 8.460 17.329 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.969 8.604 15.113 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.249 8.815 13.802 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.182 8.672 12.905 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.571 8.432 11.528 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.240 9.669 8.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 13.109 11.561 9.943 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.824 9.140 11.042 1.00 0.00 LIG ATOM 3002 O19 LIG 1 18.058 9.344 9.858 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.846 9.406 12.087 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.066 9.887 11.650 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.503 9.161 13.377 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.863 9.114 16.645 1.00 0.00 LIG ATOM 3007 H24 LIG 1 15.950 8.331 15.365 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.780 7.359 11.448 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.448 6.869 9.603 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.576 7.418 8.079 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.108 8.858 7.518 1.00 0.00 LIG ATOM 3012 H29 LIG 1 12.418 11.543 9.256 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.103 10.758 11.429 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.614 9.969 12.455 1.00 0.00 LIG TER REMARK Energy: 38.3399 REMARK SimpleFitness: 38.3399 REMARK FullFitness: -1222.3746 REMARK InterFull: -43.6559 REMARK IntraFull: 60.5482 REMARK solvFull: -1409.82 REMARK surfFull: 170.553 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1409.82 REMARK deltaGcompsolvnonpol: 170.553 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2684 REMARK deltaGligsolvnonpol: 7.51245 REMARK deltaGvdw: -43.6559 REMARK deltaGelec: 0.0 REMARK deltaG: -6.672904 REMARK Cluster: 10 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 15.503 8.778 10.550 1.00 0.00 LIG ATOM 2985 C11 LIG 1 14.991 7.813 9.666 1.00 0.00 LIG ATOM 2986 C12 LIG 1 13.938 8.123 8.798 1.00 0.00 LIG ATOM 2987 C13 LIG 1 13.394 9.405 8.803 1.00 0.00 LIG ATOM 2988 C15 LIG 1 13.900 10.379 9.671 1.00 0.00 LIG ATOM 2989 C17 LIG 1 14.947 10.072 10.541 1.00 0.00 LIG ATOM 2990 O1 LIG 1 20.844 9.690 14.125 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.684 9.371 14.349 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.240 9.086 15.757 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.967 8.725 16.053 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.620 8.472 17.226 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.088 8.656 15.019 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.356 8.872 13.706 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.283 8.734 12.817 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.665 8.435 11.449 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.357 9.690 7.936 1.00 0.00 LIG ATOM 3000 O16 LIG 1 13.384 11.658 9.678 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.939 9.084 10.936 1.00 0.00 LIG ATOM 3002 O19 LIG 1 18.190 9.207 9.744 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.954 9.404 11.974 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.173 9.875 11.521 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.611 9.204 13.271 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.992 9.169 16.531 1.00 0.00 LIG ATOM 3007 H24 LIG 1 16.072 8.380 15.278 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.838 7.354 11.406 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.421 6.818 9.646 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.559 7.374 8.114 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.164 8.853 7.480 1.00 0.00 LIG ATOM 3012 H29 LIG 1 12.695 11.642 8.990 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.339 10.836 11.204 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.717 9.996 12.323 1.00 0.00 LIG TER REMARK Energy: 39.4581 REMARK SimpleFitness: 39.4581 REMARK FullFitness: -1221.7567 REMARK InterFull: -41.1444 REMARK IntraFull: 59.2706 REMARK solvFull: -1410.34 REMARK surfFull: 170.457 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1410.34 REMARK deltaGcompsolvnonpol: 170.457 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.862 REMARK deltaGligsolvnonpol: 7.5132 REMARK deltaGvdw: -41.1444 REMARK deltaGelec: 0.0 REMARK deltaG: -6.562365 REMARK Cluster: 10 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 15.895 8.886 10.372 1.00 0.00 LIG ATOM 2985 C11 LIG 1 15.200 7.847 9.730 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.163 8.127 8.835 1.00 0.00 LIG ATOM 2987 C13 LIG 1 13.818 9.451 8.572 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.492 10.497 9.212 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.517 10.220 10.117 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.125 9.655 14.152 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.944 9.378 14.331 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.440 9.065 15.712 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.147 8.740 15.953 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.750 8.465 17.106 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.303 8.731 14.888 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.627 8.979 13.593 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.588 8.897 12.656 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.027 8.563 11.315 1.00 0.00 LIG ATOM 2999 O14 LIG 1 12.808 9.704 7.667 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.170 11.815 8.956 1.00 0.00 LIG ATOM 3001 C18 LIG 1 18.328 9.202 10.854 1.00 0.00 LIG ATOM 3002 O19 LIG 1 18.621 9.345 9.673 1.00 0.00 LIG ATOM 3003 C20 LIG 1 19.304 9.503 11.934 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.539 9.981 11.539 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.906 9.284 13.213 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.167 9.094 16.514 1.00 0.00 LIG ATOM 3007 H24 LIG 1 16.270 8.479 15.101 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.205 7.482 11.298 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.476 6.815 9.918 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.641 7.326 8.326 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.742 10.676 7.643 1.00 0.00 LIG ATOM 3012 H29 LIG 1 14.798 12.336 9.485 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.042 11.030 10.612 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.058 10.073 12.361 1.00 0.00 LIG TER REMARK Energy: 40.0505 REMARK SimpleFitness: 40.0505 REMARK FullFitness: -1221.0417 REMARK InterFull: -40.71 REMARK IntraFull: 59.2432 REMARK solvFull: -1409.96 REMARK surfFull: 170.385 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1409.96 REMARK deltaGcompsolvnonpol: 170.385 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7991 REMARK deltaGligsolvnonpol: 7.50985 REMARK deltaGvdw: -40.71 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5083585 REMARK Cluster: 10 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 16.168 8.936 10.351 1.00 0.00 LIG ATOM 2985 C11 LIG 1 15.439 7.838 9.866 1.00 0.00 LIG ATOM 2986 C12 LIG 1 14.381 8.021 8.972 1.00 0.00 LIG ATOM 2987 C13 LIG 1 14.045 9.304 8.551 1.00 0.00 LIG ATOM 2988 C15 LIG 1 14.757 10.410 9.029 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.806 10.233 9.934 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.282 9.656 14.298 1.00 0.00 LIG ATOM 2991 C2 LIG 1 20.088 9.435 14.441 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.527 9.124 15.802 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.223 8.804 15.989 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.787 8.476 17.112 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.410 8.864 14.901 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.783 9.133 13.625 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.783 9.078 12.648 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.281 8.701 11.340 1.00 0.00 LIG ATOM 2999 O14 LIG 1 13.007 9.455 7.654 1.00 0.00 LIG ATOM 3000 O16 LIG 1 14.440 11.691 8.620 1.00 0.00 LIG ATOM 3001 C18 LIG 1 18.584 9.365 10.918 1.00 0.00 LIG ATOM 3002 O19 LIG 1 18.920 9.500 9.748 1.00 0.00 LIG ATOM 3003 C20 LIG 1 19.524 9.657 12.034 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.775 10.134 11.690 1.00 0.00 LIG ATOM 3005 C22 LIG 1 19.082 9.410 13.293 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.231 9.110 16.625 1.00 0.00 LIG ATOM 3007 H24 LIG 1 16.367 8.618 15.072 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.496 7.626 11.377 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.697 6.835 10.188 1.00 0.00 LIG ATOM 3010 H27 LIG 1 13.828 7.172 8.595 1.00 0.00 LIG ATOM 3011 H28 LIG 1 12.962 10.416 7.502 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.080 12.269 9.068 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.350 11.092 10.311 1.00 0.00 LIG ATOM 3014 H31 LIG 1 21.270 10.198 12.530 1.00 0.00 LIG TER REMARK Energy: 44.5286 REMARK SimpleFitness: 44.5286 REMARK FullFitness: -1213.1545 REMARK InterFull: -24.9712 REMARK IntraFull: 59.1427 REMARK solvFull: -1417.88 REMARK surfFull: 170.554 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.88 REMARK deltaGcompsolvnonpol: 170.554 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8619 REMARK deltaGligsolvnonpol: 7.50061 REMARK deltaGvdw: -24.9712 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4834695 REMARK Cluster: 10 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 14.316 9.256 9.121 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.628 8.259 8.414 1.00 0.00 LIG ATOM 2986 C12 LIG 1 12.600 8.579 7.524 1.00 0.00 LIG ATOM 2987 C13 LIG 1 12.242 9.913 7.345 1.00 0.00 LIG ATOM 2988 C15 LIG 1 12.909 10.923 8.049 1.00 0.00 LIG ATOM 2989 C17 LIG 1 13.940 10.601 8.937 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.820 9.411 12.600 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.632 9.248 12.845 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.181 8.984 14.255 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.877 8.799 14.574 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.533 8.538 15.747 1.00 0.00 LIG ATOM 2995 C6 LIG 1 15.972 8.941 13.569 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.241 9.152 12.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.144 9.227 11.382 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.465 8.862 10.015 1.00 0.00 LIG ATOM 2999 O14 LIG 1 11.225 10.208 6.460 1.00 0.00 LIG ATOM 3000 O16 LIG 1 12.574 12.251 7.873 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.784 9.399 9.483 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.007 9.579 8.294 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.864 9.509 10.499 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.123 9.839 10.033 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.523 9.288 11.795 1.00 0.00 LIG ATOM 3006 H23 LIG 1 18.953 8.919 15.011 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.930 8.835 13.852 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.561 7.770 9.997 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.915 7.224 8.543 1.00 0.00 LIG ATOM 3010 H27 LIG 1 12.090 7.796 6.976 1.00 0.00 LIG ATOM 3011 H28 LIG 1 11.159 11.181 6.471 1.00 0.00 LIG ATOM 3012 H29 LIG 1 13.180 12.747 8.451 1.00 0.00 LIG ATOM 3013 H30 LIG 1 14.466 11.384 9.472 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.698 9.837 10.823 1.00 0.00 LIG TER REMARK Energy: 44.6897 REMARK SimpleFitness: 44.6897 REMARK FullFitness: -1212.8949 REMARK InterFull: -24.0479 REMARK IntraFull: 59.104 REMARK solvFull: -1418.51 REMARK surfFull: 170.559 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1418.51 REMARK deltaGcompsolvnonpol: 170.559 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8815 REMARK deltaGligsolvnonpol: 7.50101 REMARK deltaGvdw: -24.0479 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4330463 REMARK Cluster: 10 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 14.216 9.304 8.953 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.491 8.320 8.266 1.00 0.00 LIG ATOM 2986 C12 LIG 1 12.445 8.660 7.406 1.00 0.00 LIG ATOM 2987 C13 LIG 1 12.104 10.000 7.240 1.00 0.00 LIG ATOM 2988 C15 LIG 1 12.809 10.998 7.925 1.00 0.00 LIG ATOM 2989 C17 LIG 1 13.859 10.655 8.782 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.750 9.345 12.387 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.562 9.198 12.640 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.116 8.939 14.053 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.812 8.774 14.381 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.472 8.520 15.557 1.00 0.00 LIG ATOM 2995 C6 LIG 1 15.902 8.921 13.381 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.165 9.139 12.066 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.063 9.227 11.202 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.373 8.887 9.826 1.00 0.00 LIG ATOM 2999 O14 LIG 1 11.063 10.313 6.389 1.00 0.00 LIG ATOM 3000 O16 LIG 1 12.492 12.332 7.761 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.691 9.428 9.295 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.905 9.636 8.108 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.779 9.508 10.305 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.037 9.841 9.837 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.446 9.267 11.599 1.00 0.00 LIG ATOM 3006 H23 LIG 1 18.893 8.864 14.803 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.862 8.820 13.669 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.465 7.795 9.784 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.760 7.279 8.385 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.905 7.885 6.877 1.00 0.00 LIG ATOM 3011 H28 LIG 1 11.017 11.286 6.393 1.00 0.00 LIG ATOM 3012 H29 LIG 1 13.122 12.817 8.322 1.00 0.00 LIG ATOM 3013 H30 LIG 1 14.413 11.428 9.304 1.00 0.00 LIG ATOM 3014 H31 LIG 1 19.618 9.817 10.622 1.00 0.00 LIG TER REMARK Energy: 38.6797 REMARK SimpleFitness: 38.6797 REMARK FullFitness: -1223.6948 REMARK InterFull: -33.0398 REMARK IntraFull: 60.515 REMARK solvFull: -1421.55 REMARK surfFull: 170.38 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.55 REMARK deltaGcompsolvnonpol: 170.38 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6394 REMARK deltaGligsolvnonpol: 7.47361 REMARK deltaGvdw: -33.0398 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4988885 REMARK Cluster: 11 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 20.218 6.941 9.281 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.140 7.750 9.682 1.00 0.00 LIG ATOM 2986 C12 LIG 1 17.881 7.206 9.937 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.687 5.836 9.790 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.745 5.006 9.399 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.005 5.553 9.134 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.153 8.792 7.287 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.018 8.838 6.833 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.741 9.556 5.539 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.492 9.646 5.018 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.284 10.193 3.914 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.476 9.147 5.768 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.588 8.468 6.938 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.397 8.013 7.517 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.510 7.631 8.909 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.427 5.326 10.016 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.556 3.646 9.248 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.776 6.861 9.253 1.00 0.00 LIG ATOM 3002 O19 LIG 1 22.847 6.020 10.138 1.00 0.00 LIG ATOM 3003 C20 LIG 1 23.993 7.388 8.576 1.00 0.00 LIG ATOM 3004 O21 LIG 1 25.217 7.011 9.091 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.802 8.215 7.515 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.594 9.968 5.015 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.479 9.278 5.363 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.571 8.554 9.497 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.279 8.821 9.774 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.059 7.849 10.233 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.539 4.365 9.898 1.00 0.00 LIG ATOM 3012 H29 LIG 1 19.421 3.279 8.993 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.810 4.911 8.794 1.00 0.00 LIG ATOM 3014 H31 LIG 1 25.870 7.525 8.577 1.00 0.00 LIG TER REMARK Energy: 34.1924 REMARK SimpleFitness: 34.1924 REMARK FullFitness: -1223.5797 REMARK InterFull: -42.548 REMARK IntraFull: 60.9303 REMARK solvFull: -1412.5 REMARK surfFull: 170.538 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.5 REMARK deltaGcompsolvnonpol: 170.538 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6846 REMARK deltaGligsolvnonpol: 7.52089 REMARK deltaGvdw: -42.548 REMARK deltaGelec: 0.0 REMARK deltaG: -6.770062 REMARK Cluster: 11 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 21.664 6.402 8.589 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.995 5.034 8.531 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.075 4.054 8.919 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.810 4.441 9.361 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.477 5.797 9.448 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.401 6.775 9.077 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.447 9.950 5.932 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.403 9.443 5.544 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.922 9.663 4.132 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.804 9.066 3.648 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.458 9.189 2.452 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.073 8.331 4.526 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.371 8.087 5.827 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.465 7.300 6.544 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.552 7.459 7.982 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.888 3.465 9.685 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.231 6.193 9.889 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.974 7.459 8.514 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.293 7.015 9.607 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.930 8.225 7.665 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.185 8.465 8.194 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.514 8.558 6.415 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.549 10.272 3.493 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.171 7.879 4.130 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.138 8.442 8.233 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.957 4.734 8.133 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.336 3.004 8.840 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.372 2.621 9.620 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.794 5.360 10.142 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.119 7.821 9.109 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.655 8.991 7.517 1.00 0.00 LIG TER REMARK Energy: 38.4008 REMARK SimpleFitness: 38.4008 REMARK FullFitness: -1222.9282 REMARK InterFull: -32.6746 REMARK IntraFull: 60.3204 REMARK solvFull: -1420.95 REMARK surfFull: 170.376 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.95 REMARK deltaGcompsolvnonpol: 170.376 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6721 REMARK deltaGligsolvnonpol: 7.48124 REMARK deltaGvdw: -32.6746 REMARK deltaGelec: 0.0 REMARK deltaG: -6.426713 REMARK Cluster: 11 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 20.439 6.967 9.196 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.346 7.768 9.569 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.101 7.206 9.859 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.939 5.826 9.773 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.010 5.007 9.398 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.255 5.571 9.101 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.366 8.919 7.299 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.250 8.887 6.798 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.996 9.512 5.452 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.774 9.487 4.864 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.588 9.956 3.721 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.755 8.948 5.584 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.844 8.373 6.809 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.652 7.895 7.369 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.718 7.661 8.796 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.697 5.293 10.049 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.846 3.640 9.287 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.992 6.967 9.249 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.046 6.180 10.183 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.218 7.496 8.588 1.00 0.00 LIG ATOM 3004 O21 LIG 1 25.434 7.200 9.172 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.038 8.234 7.461 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.849 9.948 4.947 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.777 8.974 5.117 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.735 8.639 9.291 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.461 8.846 9.615 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.267 7.842 10.135 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.837 4.330 10.000 1.00 0.00 LIG ATOM 3012 H29 LIG 1 19.703 3.287 8.987 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.074 4.937 8.778 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.088 7.710 8.655 1.00 0.00 LIG TER REMARK Energy: 38.2728 REMARK SimpleFitness: 38.2728 REMARK FullFitness: -1222.7688 REMARK InterFull: -32.3898 REMARK IntraFull: 60.252 REMARK solvFull: -1421.03 REMARK surfFull: 170.399 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.03 REMARK deltaGcompsolvnonpol: 170.399 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6329 REMARK deltaGligsolvnonpol: 7.48218 REMARK deltaGvdw: -32.3898 REMARK deltaGelec: 0.0 REMARK deltaG: -6.404985 REMARK Cluster: 11 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 20.556 6.895 9.105 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.450 7.696 9.439 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.206 7.131 9.724 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.058 5.748 9.674 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.145 4.928 9.349 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.390 5.494 9.053 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.481 8.954 7.328 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.380 8.888 6.798 1.00 0.00 LIG ATOM 2992 C3 LIG 1 25.143 9.502 5.444 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.942 9.429 4.819 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.770 9.908 3.677 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.930 8.825 5.495 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.000 8.266 6.729 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.812 7.746 7.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.832 7.593 8.697 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.814 5.212 9.933 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.996 3.556 9.288 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.106 6.952 9.220 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.146 6.199 10.182 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.339 7.495 8.582 1.00 0.00 LIG ATOM 3004 O21 LIG 1 25.539 7.272 9.228 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.174 8.193 7.428 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.991 9.978 4.968 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.969 8.806 4.993 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.814 8.597 9.137 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.554 8.775 9.454 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.362 7.765 9.969 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.959 4.249 9.890 1.00 0.00 LIG ATOM 3012 H29 LIG 1 19.867 3.198 9.040 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.220 4.859 8.763 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.194 7.794 8.725 1.00 0.00 LIG TER REMARK Energy: 36.4802 REMARK SimpleFitness: 36.4802 REMARK FullFitness: -1220.134 REMARK InterFull: -38.4354 REMARK IntraFull: 64.8294 REMARK solvFull: -1417.05 REMARK surfFull: 170.522 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.05 REMARK deltaGcompsolvnonpol: 170.522 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.6833 REMARK deltaGligsolvnonpol: 7.5226 REMARK deltaGvdw: -38.4354 REMARK deltaGelec: 0.0 REMARK deltaG: -6.538827 REMARK Cluster: 11 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 21.597 6.362 8.631 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.930 4.996 8.578 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.003 4.015 8.940 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.725 4.397 9.349 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.386 5.754 9.430 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.321 6.733 9.088 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.447 9.893 6.078 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.403 9.402 5.671 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.941 9.647 4.256 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.820 9.072 3.752 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.482 9.226 2.558 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.079 8.321 4.607 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.357 8.060 5.910 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.435 7.271 6.605 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.498 7.420 8.044 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.805 3.410 9.641 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.122 6.158 9.813 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.910 7.407 8.601 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.201 6.964 9.702 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.890 8.164 7.771 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.142 8.377 8.315 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.495 8.513 6.518 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.579 10.259 3.633 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.179 7.881 4.193 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.086 8.404 8.296 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.903 4.697 8.205 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.269 2.966 8.865 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.298 2.571 9.585 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.145 7.130 9.799 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.042 7.781 9.108 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.626 8.902 7.648 1.00 0.00 LIG TER REMARK Energy: 36.534 REMARK SimpleFitness: 36.534 REMARK FullFitness: -1220.059 REMARK InterFull: -37.9641 REMARK IntraFull: 64.8032 REMARK solvFull: -1417.43 REMARK surfFull: 170.532 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.43 REMARK deltaGcompsolvnonpol: 170.532 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.6751 REMARK deltaGligsolvnonpol: 7.52376 REMARK deltaGvdw: -37.9641 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5171647 REMARK Cluster: 11 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 21.598 6.326 8.636 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.936 4.961 8.582 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.009 3.977 8.936 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.727 4.355 9.336 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.384 5.710 9.418 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.318 6.693 9.085 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.456 9.891 6.157 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.421 9.395 5.733 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.972 9.649 4.316 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.858 9.072 3.796 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.528 9.239 2.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.119 8.300 4.634 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.383 8.035 5.939 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.456 7.240 6.620 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.501 7.388 8.060 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.806 3.366 9.619 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.114 6.110 9.790 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.905 7.379 8.635 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.182 6.937 9.740 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.893 8.138 7.818 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.140 8.349 8.376 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.511 8.492 6.562 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.610 10.274 3.706 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.229 7.853 4.206 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.082 8.370 8.307 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.912 4.667 8.215 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.278 2.929 8.859 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.302 2.528 9.568 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.133 7.081 9.772 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.036 7.740 9.104 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.630 8.881 7.719 1.00 0.00 LIG TER REMARK Energy: 36.5046 REMARK SimpleFitness: 36.5046 REMARK FullFitness: -1219.9387 REMARK InterFull: -38.3489 REMARK IntraFull: 64.8711 REMARK solvFull: -1416.98 REMARK surfFull: 170.519 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1416.98 REMARK deltaGcompsolvnonpol: 170.519 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.6803 REMARK deltaGligsolvnonpol: 7.52367 REMARK deltaGvdw: -38.3489 REMARK deltaGelec: 0.0 REMARK deltaG: -6.526925 REMARK Cluster: 11 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 21.591 6.345 8.638 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.927 4.978 8.595 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.998 3.998 8.956 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.716 4.382 9.353 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.375 5.739 9.423 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.312 6.717 9.083 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.437 9.894 6.106 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.401 9.391 5.690 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.948 9.626 4.271 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.836 9.038 3.761 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.507 9.182 2.563 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.096 8.282 4.612 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.366 8.030 5.918 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.445 7.239 6.611 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.495 7.399 8.050 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.794 3.396 9.644 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.106 6.145 9.790 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.903 7.394 8.616 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.188 6.958 9.722 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.885 8.152 7.789 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.134 8.368 8.338 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.496 8.495 6.532 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.588 10.240 3.650 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.204 7.831 4.192 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.078 8.385 8.289 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.902 4.678 8.231 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.264 2.949 8.890 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.290 2.558 9.604 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.126 7.116 9.763 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.031 7.764 9.092 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.619 8.895 7.673 1.00 0.00 LIG TER REMARK Energy: 37.235 REMARK SimpleFitness: 37.235 REMARK FullFitness: -1218.8318 REMARK InterFull: -30.7882 REMARK IntraFull: 60.5424 REMARK solvFull: -1419.09 REMARK surfFull: 170.504 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1419.09 REMARK deltaGcompsolvnonpol: 170.504 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6617 REMARK deltaGligsolvnonpol: 7.51587 REMARK deltaGvdw: -30.7882 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0650334 REMARK Cluster: 11 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 21.518 6.516 8.624 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.784 5.139 8.493 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.834 4.184 8.865 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.602 4.604 9.363 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.325 5.968 9.512 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.280 6.922 9.153 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.607 9.766 6.167 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.525 9.376 5.750 1.00 0.00 LIG ATOM 2992 C3 LIG 1 25.094 9.677 4.337 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.931 9.207 3.822 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.618 9.399 2.627 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.117 8.523 4.667 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.370 8.209 5.963 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.383 7.480 6.634 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.463 7.556 8.078 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.660 3.652 9.690 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.104 6.397 9.994 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.870 7.443 8.634 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.128 6.949 9.722 1.00 0.00 LIG ATOM 3003 C20 LIG 1 24.899 8.155 7.828 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.154 8.287 8.394 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.539 8.558 6.582 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.790 10.235 3.724 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.182 8.174 4.245 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.102 8.547 8.376 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.721 4.812 8.059 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.042 3.127 8.738 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.925 4.164 10.072 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.162 7.368 10.018 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.051 7.979 9.238 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.678 8.792 7.741 1.00 0.00 LIG TER REMARK Energy: 37.01 REMARK SimpleFitness: 37.01 REMARK FullFitness: -1218.4491 REMARK InterFull: -35.5606 REMARK IntraFull: 61.3845 REMARK solvFull: -1414.86 REMARK surfFull: 170.587 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.86 REMARK deltaGcompsolvnonpol: 170.587 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6872 REMARK deltaGligsolvnonpol: 7.52361 REMARK deltaGvdw: -35.5606 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2489467 REMARK Cluster: 11 REMARK ClusterRank: 8 ATOM 2984 C10 LIG 1 21.848 6.673 8.419 1.00 0.00 LIG ATOM 2985 C11 LIG 1 22.167 5.302 8.387 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.259 4.342 8.847 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.019 4.754 9.334 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.698 6.114 9.396 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.611 7.072 8.953 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.411 10.144 5.302 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.359 9.595 5.004 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.806 9.704 3.604 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.661 9.082 3.228 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.246 9.120 2.048 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.976 8.424 4.199 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.359 8.250 5.489 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.509 7.491 6.299 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.697 7.702 7.719 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.108 3.797 9.731 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.466 6.535 9.858 1.00 0.00 LIG ATOM 3001 C18 LIG 1 24.154 7.722 8.148 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.557 7.310 9.227 1.00 0.00 LIG ATOM 3003 C20 LIG 1 25.032 8.486 7.213 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.306 8.788 7.655 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.529 8.762 5.980 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.396 10.263 2.889 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.049 7.955 3.890 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.303 8.696 7.961 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.104 4.979 7.948 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.501 3.286 8.789 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.360 4.308 10.088 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.484 7.505 9.797 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.340 8.122 8.954 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.719 9.287 6.924 1.00 0.00 LIG TER REMARK Energy: 37.0105 REMARK SimpleFitness: 37.0105 REMARK FullFitness: -1218.3263 REMARK InterFull: -34.9651 REMARK IntraFull: 61.3398 REMARK solvFull: -1415.28 REMARK surfFull: 170.579 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1415.28 REMARK deltaGcompsolvnonpol: 170.579 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6841 REMARK deltaGligsolvnonpol: 7.52357 REMARK deltaGvdw: -34.9651 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2192626 REMARK Cluster: 11 REMARK ClusterRank: 9 ATOM 2984 C10 LIG 1 21.806 6.628 8.456 1.00 0.00 LIG ATOM 2985 C11 LIG 1 22.119 5.255 8.417 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.203 4.297 8.862 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.960 4.711 9.342 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.644 6.072 9.410 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.566 7.029 8.981 1.00 0.00 LIG ATOM 2990 O1 LIG 1 26.419 10.109 5.426 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.369 9.567 5.110 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.833 9.694 3.705 1.00 0.00 LIG ATOM 2993 C4 LIG 1 23.693 9.073 3.308 1.00 0.00 LIG ATOM 2994 O5 LIG 1 23.293 9.126 2.124 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.998 8.401 4.262 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.363 8.218 5.556 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.500 7.455 6.348 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.669 7.658 7.772 1.00 0.00 LIG ATOM 2999 O14 LIG 1 19.043 3.756 9.727 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.411 6.496 9.865 1.00 0.00 LIG ATOM 3001 C18 LIG 1 24.119 7.670 8.222 1.00 0.00 LIG ATOM 3002 O19 LIG 1 24.506 7.249 9.304 1.00 0.00 LIG ATOM 3003 C20 LIG 1 25.013 8.436 7.304 1.00 0.00 LIG ATOM 3004 O21 LIG 1 26.282 8.730 7.765 1.00 0.00 LIG ATOM 3005 C22 LIG 1 24.528 8.723 6.066 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.430 10.262 3.004 1.00 0.00 LIG ATOM 3007 H24 LIG 1 22.077 7.933 3.935 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.275 8.652 8.015 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.059 4.932 7.985 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.441 3.241 8.800 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.295 4.268 10.084 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.435 7.467 9.811 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.300 8.080 8.987 1.00 0.00 LIG ATOM 3014 H31 LIG 1 26.706 9.234 7.043 1.00 0.00 LIG TER REMARK Energy: 39.9762 REMARK SimpleFitness: 39.9762 REMARK FullFitness: -1223.5582 REMARK InterFull: -30.8507 REMARK IntraFull: 62.5625 REMARK solvFull: -1425.98 REMARK surfFull: 170.71 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.98 REMARK deltaGcompsolvnonpol: 170.71 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.182 REMARK deltaGligsolvnonpol: 7.85883 REMARK deltaGvdw: -30.8507 REMARK deltaGelec: 0.0 REMARK deltaG: -6.596128 REMARK Cluster: 12 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 20.630 6.425 9.238 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.551 7.338 9.211 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.224 6.904 9.221 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.953 5.541 9.285 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.996 4.614 9.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.323 5.048 9.316 1.00 0.00 LIG ATOM 2990 O1 LIG 1 22.980 7.876 4.386 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.702 8.518 5.390 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.288 9.959 5.279 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.946 10.698 6.363 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.600 11.893 6.251 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.990 10.080 7.572 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.320 8.785 7.810 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.226 8.338 9.138 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.080 6.895 9.286 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.638 5.127 9.310 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.730 3.262 9.416 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.998 6.109 8.365 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.482 5.031 8.683 1.00 0.00 LIG ATOM 3003 C20 LIG 1 23.145 6.673 6.996 1.00 0.00 LIG ATOM 3004 O21 LIG 1 23.709 5.858 6.036 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.710 7.944 6.805 1.00 0.00 LIG ATOM 3006 H23 LIG 1 22.268 10.388 4.285 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.698 10.683 8.424 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.440 6.683 10.297 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.738 8.405 9.179 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.414 7.625 9.190 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.700 4.159 9.409 1.00 0.00 LIG ATOM 3012 H29 LIG 1 19.595 2.817 9.477 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.121 4.316 9.370 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.698 6.379 5.210 1.00 0.00 LIG TER REMARK Energy: 39.9934 REMARK SimpleFitness: 39.9934 REMARK FullFitness: -1223.5482 REMARK InterFull: -30.8174 REMARK IntraFull: 62.5632 REMARK solvFull: -1426.02 REMARK surfFull: 170.726 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1426.02 REMARK deltaGcompsolvnonpol: 170.726 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.2028 REMARK deltaGligsolvnonpol: 7.85877 REMARK deltaGvdw: -30.8174 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5926366 REMARK Cluster: 12 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 20.628 6.414 9.248 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.550 7.328 9.215 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.222 6.896 9.223 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.950 5.533 9.291 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.993 4.605 9.350 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.320 5.038 9.330 1.00 0.00 LIG ATOM 2990 O1 LIG 1 22.965 7.917 4.410 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.695 8.549 5.423 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.286 9.994 5.331 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.959 10.723 6.427 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.626 11.923 6.332 1.00 0.00 LIG ATOM 2995 C6 LIG 1 22.000 10.088 7.627 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.323 8.789 7.847 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.228 8.325 9.169 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.078 6.881 9.300 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.635 5.120 9.315 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.724 3.254 9.434 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.993 6.103 8.368 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.475 5.021 8.673 1.00 0.00 LIG ATOM 3003 C20 LIG 1 23.140 6.685 7.006 1.00 0.00 LIG ATOM 3004 O21 LIG 1 23.712 5.885 6.039 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.708 7.958 6.831 1.00 0.00 LIG ATOM 3006 H23 LIG 1 22.262 10.434 4.343 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.712 10.681 8.487 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.439 6.656 10.307 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.738 8.394 9.182 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.413 7.617 9.189 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.697 4.152 9.418 1.00 0.00 LIG ATOM 3012 H29 LIG 1 19.587 2.807 9.512 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.118 4.305 9.389 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.711 6.419 5.220 1.00 0.00 LIG TER REMARK Energy: 41.8701 REMARK SimpleFitness: 41.8701 REMARK FullFitness: -1221.0701 REMARK InterFull: -24.993 REMARK IntraFull: 61.2311 REMARK solvFull: -1428.05 REMARK surfFull: 170.742 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.05 REMARK deltaGcompsolvnonpol: 170.742 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -42.5892 REMARK deltaGligsolvnonpol: 7.87765 REMARK deltaGvdw: -24.993 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2649107 REMARK Cluster: 12 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 20.801 6.321 9.220 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.605 4.922 9.244 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.325 4.362 9.232 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.214 5.202 9.204 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.376 6.589 9.215 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.655 7.146 9.236 1.00 0.00 LIG ATOM 2990 O1 LIG 1 22.951 7.918 4.327 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.625 8.536 5.331 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.076 9.932 5.217 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.676 10.641 6.301 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.208 11.794 6.185 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.808 10.045 7.514 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.259 8.789 7.756 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.240 8.351 9.091 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.211 6.903 9.257 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.956 4.642 9.152 1.00 0.00 LIG ATOM 3000 O16 LIG 1 17.282 7.433 9.185 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.177 6.190 8.324 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.758 5.160 8.636 1.00 0.00 LIG ATOM 3003 C20 LIG 1 23.217 6.733 6.939 1.00 0.00 LIG ATOM 3004 O21 LIG 1 23.735 5.912 5.959 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.692 7.970 6.749 1.00 0.00 LIG ATOM 3006 H23 LIG 1 22.000 10.348 4.221 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.481 10.629 8.367 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.596 6.726 10.265 1.00 0.00 LIG ATOM 3009 H26 LIG 1 21.456 4.252 9.266 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.201 3.284 9.234 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.356 5.408 9.199 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.651 8.333 9.170 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.760 8.225 9.247 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.657 6.416 5.126 1.00 0.00 LIG TER REMARK Energy: 42.243 REMARK SimpleFitness: 42.243 REMARK FullFitness: -1220.6824 REMARK InterFull: -24.4388 REMARK IntraFull: 60.9994 REMARK solvFull: -1427.94 REMARK surfFull: 170.697 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.94 REMARK deltaGcompsolvnonpol: 170.697 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -42.5407 REMARK deltaGligsolvnonpol: 7.84086 REMARK deltaGvdw: -24.4388 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2094893 REMARK Cluster: 12 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 20.642 6.462 9.183 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.403 5.072 9.264 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.106 4.552 9.291 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.022 5.423 9.245 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.226 6.804 9.189 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.521 7.321 9.174 1.00 0.00 LIG ATOM 2990 O1 LIG 1 23.012 7.871 4.256 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.641 8.513 5.228 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.088 9.900 5.051 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.636 10.636 6.096 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.154 11.776 5.927 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.737 10.082 7.332 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.187 8.837 7.630 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.133 8.446 8.977 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.069 7.005 9.191 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.746 4.902 9.250 1.00 0.00 LIG ATOM 3000 O16 LIG 1 17.158 7.679 9.132 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.021 6.226 8.294 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.544 5.176 8.640 1.00 0.00 LIG ATOM 3003 C20 LIG 1 23.148 6.749 6.906 1.00 0.00 LIG ATOM 3004 O21 LIG 1 23.736 5.917 5.977 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.652 7.988 6.663 1.00 0.00 LIG ATOM 3006 H23 LIG 1 22.047 10.284 4.040 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.375 10.688 8.154 1.00 0.00 LIG ATOM 3008 H25 LIG 1 22.448 6.858 10.206 1.00 0.00 LIG ATOM 3009 H26 LIG 1 21.233 4.377 9.304 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.951 3.479 9.344 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.172 5.688 9.259 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.553 8.564 9.043 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.656 8.396 9.139 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.725 6.412 5.134 1.00 0.00 LIG TER REMARK Energy: 44.9633 REMARK SimpleFitness: 44.9633 REMARK FullFitness: -1217.7711 REMARK InterFull: -23.6229 REMARK IntraFull: 63.2957 REMARK solvFull: -1427.98 REMARK surfFull: 170.536 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.98 REMARK deltaGcompsolvnonpol: 170.536 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.1542 REMARK deltaGligsolvnonpol: 7.81032 REMARK deltaGvdw: -23.6229 REMARK deltaGelec: 0.0 REMARK deltaG: -6.048352 REMARK Cluster: 12 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 20.034 6.954 9.424 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.792 5.568 9.259 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.501 5.039 9.319 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.427 5.891 9.554 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.634 7.263 9.724 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.925 7.787 9.670 1.00 0.00 LIG ATOM 2990 O1 LIG 1 23.298 6.962 4.783 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.815 7.875 5.436 1.00 0.00 LIG ATOM 2992 C3 LIG 1 22.394 9.149 4.756 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.749 10.139 5.419 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.386 11.180 4.832 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.513 9.946 6.743 1.00 0.00 LIG ATOM 2996 C7 LIG 1 21.840 8.850 7.475 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.472 8.862 8.828 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.433 7.559 9.475 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.161 5.357 9.640 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.576 8.118 9.964 1.00 0.00 LIG ATOM 3001 C18 LIG 1 22.553 6.618 9.057 1.00 0.00 LIG ATOM 3002 O19 LIG 1 22.942 5.700 9.767 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.917 6.697 7.619 1.00 0.00 LIG ATOM 3004 O21 LIG 1 23.554 5.598 7.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.496 7.784 6.926 1.00 0.00 LIG ATOM 3006 H23 LIG 1 22.605 9.231 3.698 1.00 0.00 LIG ATOM 3007 H24 LIG 1 20.995 10.750 7.254 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.638 7.764 10.530 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.610 4.877 9.095 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.343 3.972 9.200 1.00 0.00 LIG ATOM 3011 H28 LIG 1 15.597 6.127 9.833 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.972 9.005 10.027 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.078 8.849 9.830 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.617 5.776 6.129 1.00 0.00 LIG TER REMARK Energy: 42.0039 REMARK SimpleFitness: 42.0039 REMARK FullFitness: -1223.3423 REMARK InterFull: -19.8249 REMARK IntraFull: 59.6526 REMARK solvFull: -1434.13 REMARK surfFull: 170.96 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1434.13 REMARK deltaGcompsolvnonpol: 170.96 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3705 REMARK deltaGligsolvnonpol: 7.48037 REMARK deltaGvdw: -19.8249 REMARK deltaGelec: 0.0 REMARK deltaG: -5.91968 REMARK Cluster: 13 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 13.537 9.991 8.353 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.128 9.832 7.014 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.815 10.112 6.627 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.896 10.547 7.580 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.282 10.698 8.917 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.594 10.418 9.304 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.244 7.050 9.427 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.890 8.091 8.890 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.912 9.052 8.345 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.559 10.204 7.723 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.423 10.990 7.280 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.231 10.460 7.598 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.210 9.699 8.069 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.910 10.190 7.874 1.00 0.00 LIG ATOM 2998 C9 LIG 1 14.936 9.649 8.806 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.607 10.831 7.178 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.380 11.116 9.877 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.063 8.161 9.077 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.122 7.458 9.413 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.458 7.650 9.103 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.636 6.331 9.479 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.433 8.503 8.698 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.952 8.781 8.471 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.970 11.385 7.094 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.113 10.150 9.764 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.836 9.495 6.267 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.517 10.000 5.592 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.169 11.144 7.989 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.885 11.137 10.708 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.889 10.521 10.343 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.603 6.195 9.490 1.00 0.00 LIG TER REMARK Energy: 41.917 REMARK SimpleFitness: 41.917 REMARK FullFitness: -1223.2494 REMARK InterFull: -19.9867 REMARK IntraFull: 59.7003 REMARK solvFull: -1433.87 REMARK surfFull: 170.907 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.87 REMARK deltaGcompsolvnonpol: 170.907 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3569 REMARK deltaGligsolvnonpol: 7.47882 REMARK deltaGvdw: -19.9867 REMARK deltaGelec: 0.0 REMARK deltaG: -5.924774 REMARK Cluster: 13 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 13.618 9.932 8.416 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.199 9.811 7.075 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.884 10.101 6.703 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.972 10.509 7.674 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.366 10.622 9.012 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.680 10.331 9.384 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.322 6.992 9.470 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.967 8.017 8.904 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.984 8.957 8.319 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.626 10.085 7.657 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.485 10.847 7.165 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.297 10.350 7.556 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.282 9.612 8.071 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.983 10.115 7.902 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.021 9.581 8.850 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.680 10.799 7.288 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.467 11.003 9.990 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.143 8.093 9.122 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.204 7.397 9.475 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.536 7.575 9.129 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.712 6.253 9.498 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.508 8.423 8.711 1.00 0.00 LIG ATOM 3006 H23 LIG 1 21.026 8.688 8.437 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.033 11.261 7.031 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.214 10.082 9.805 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.903 9.496 6.314 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.579 10.013 5.667 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.246 11.089 8.109 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.968 10.970 10.824 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.982 10.405 10.423 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.679 6.114 9.502 1.00 0.00 LIG TER REMARK Energy: 41.917 REMARK SimpleFitness: 41.917 REMARK FullFitness: -1223.2494 REMARK InterFull: -19.9867 REMARK IntraFull: 59.7003 REMARK solvFull: -1433.87 REMARK surfFull: 170.907 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.87 REMARK deltaGcompsolvnonpol: 170.907 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3569 REMARK deltaGligsolvnonpol: 7.47882 REMARK deltaGvdw: -19.9867 REMARK deltaGelec: 0.0 REMARK deltaG: -5.924774 REMARK Cluster: 13 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 13.618 9.932 8.416 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.199 9.811 7.075 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.884 10.101 6.703 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.972 10.509 7.674 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.366 10.622 9.012 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.680 10.331 9.384 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.322 6.992 9.470 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.967 8.017 8.904 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.984 8.957 8.319 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.626 10.085 7.657 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.485 10.847 7.165 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.297 10.350 7.556 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.282 9.612 8.071 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.983 10.115 7.902 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.021 9.581 8.850 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.680 10.799 7.288 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.467 11.003 9.990 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.143 8.093 9.122 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.204 7.397 9.475 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.536 7.575 9.129 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.712 6.253 9.498 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.508 8.423 8.711 1.00 0.00 LIG ATOM 3006 H23 LIG 1 21.026 8.688 8.437 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.033 11.261 7.031 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.214 10.082 9.805 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.903 9.496 6.314 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.579 10.013 5.667 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.246 11.089 8.109 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.968 10.970 10.824 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.982 10.405 10.423 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.679 6.114 9.502 1.00 0.00 LIG TER REMARK Energy: 41.917 REMARK SimpleFitness: 41.917 REMARK FullFitness: -1223.2494 REMARK InterFull: -19.9867 REMARK IntraFull: 59.7003 REMARK solvFull: -1433.87 REMARK surfFull: 170.907 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.87 REMARK deltaGcompsolvnonpol: 170.907 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3569 REMARK deltaGligsolvnonpol: 7.47882 REMARK deltaGvdw: -19.9867 REMARK deltaGelec: 0.0 REMARK deltaG: -5.924774 REMARK Cluster: 13 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 13.618 9.932 8.416 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.199 9.811 7.075 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.884 10.101 6.703 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.972 10.509 7.674 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.366 10.622 9.012 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.680 10.331 9.384 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.322 6.992 9.470 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.967 8.017 8.904 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.984 8.957 8.319 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.626 10.085 7.657 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.485 10.847 7.165 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.297 10.350 7.556 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.282 9.612 8.071 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.983 10.115 7.902 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.021 9.581 8.850 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.680 10.799 7.288 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.467 11.003 9.990 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.143 8.093 9.122 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.204 7.397 9.475 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.536 7.575 9.129 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.712 6.253 9.498 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.508 8.423 8.711 1.00 0.00 LIG ATOM 3006 H23 LIG 1 21.026 8.688 8.437 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.033 11.261 7.031 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.214 10.082 9.805 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.903 9.496 6.314 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.579 10.013 5.667 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.246 11.089 8.109 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.968 10.970 10.824 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.982 10.405 10.423 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.679 6.114 9.502 1.00 0.00 LIG TER REMARK Energy: 41.8958 REMARK SimpleFitness: 41.8958 REMARK FullFitness: -1223.2356 REMARK InterFull: -19.958 REMARK IntraFull: 59.7765 REMARK solvFull: -1433.93 REMARK surfFull: 170.876 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.93 REMARK deltaGcompsolvnonpol: 170.876 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.3862 REMARK deltaGligsolvnonpol: 7.47631 REMARK deltaGvdw: -19.958 REMARK deltaGelec: 0.0 REMARK deltaG: -5.926636 REMARK Cluster: 13 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 13.524 9.998 8.334 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.073 9.842 7.008 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.751 10.134 6.661 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.864 10.570 7.643 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.291 10.714 8.968 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.613 10.428 9.314 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.257 7.133 9.431 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.885 8.109 8.794 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.885 9.004 8.113 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.507 10.071 7.366 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.350 10.777 6.774 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.177 10.338 7.297 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.178 9.647 7.902 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.876 10.144 7.745 1.00 0.00 LIG ATOM 2998 C9 LIG 1 14.938 9.660 8.743 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.563 10.853 7.281 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.420 11.133 9.955 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.066 8.186 9.082 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.133 7.503 9.478 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.461 7.673 9.094 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.651 6.377 9.539 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.421 8.498 8.606 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.929 8.737 8.214 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.896 11.206 6.711 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.160 10.207 9.667 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.756 9.501 6.239 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.421 10.032 5.635 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.146 11.151 8.108 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.945 11.144 10.774 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.940 10.532 10.343 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.619 6.240 9.530 1.00 0.00 LIG TER REMARK Energy: 41.9101 REMARK SimpleFitness: 41.9101 REMARK FullFitness: -1223.2201 REMARK InterFull: -19.9206 REMARK IntraFull: 59.7704 REMARK solvFull: -1433.95 REMARK surfFull: 170.88 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.95 REMARK deltaGcompsolvnonpol: 170.88 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.381 REMARK deltaGligsolvnonpol: 7.47639 REMARK deltaGvdw: -19.9206 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9242635 REMARK Cluster: 13 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 13.504 10.008 8.323 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.049 9.842 7.000 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.727 10.135 6.654 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.842 10.577 7.635 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.272 10.726 8.959 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.595 10.443 9.303 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.248 7.157 9.411 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.872 8.136 8.780 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.867 9.031 8.093 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.485 10.096 7.346 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.324 10.799 6.745 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.155 10.368 7.292 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.158 9.669 7.891 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.854 10.158 7.729 1.00 0.00 LIG ATOM 2998 C9 LIG 1 14.919 9.676 8.731 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.541 10.863 7.276 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.404 11.147 9.948 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.053 8.204 9.076 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.124 7.521 9.482 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.450 7.697 9.092 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.644 6.399 9.529 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.407 8.524 8.600 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.912 8.763 8.187 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.872 11.239 6.711 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.141 10.228 9.652 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.730 9.495 6.232 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.396 10.029 5.628 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.128 11.171 8.102 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.931 11.151 10.765 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.926 10.553 10.330 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.611 6.265 9.518 1.00 0.00 LIG TER REMARK Energy: 41.9461 REMARK SimpleFitness: 41.9461 REMARK FullFitness: -1223.1724 REMARK InterFull: -19.8824 REMARK IntraFull: 59.7981 REMARK solvFull: -1433.96 REMARK surfFull: 170.872 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.96 REMARK deltaGcompsolvnonpol: 170.872 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.397 REMARK deltaGligsolvnonpol: 7.47674 REMARK deltaGvdw: -19.8824 REMARK deltaGelec: 0.0 REMARK deltaG: -5.921074 REMARK Cluster: 13 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 13.474 10.020 8.333 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.011 9.853 7.013 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.686 10.144 6.675 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.807 10.584 7.663 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.244 10.733 8.983 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.570 10.452 9.319 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.240 7.204 9.378 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.853 8.174 8.741 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.837 9.065 8.033 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.441 10.123 7.282 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.270 10.827 6.668 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.109 10.387 7.237 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.124 9.695 7.862 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.817 10.182 7.718 1.00 0.00 LIG ATOM 2998 C9 LIG 1 14.894 9.696 8.730 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.504 10.871 7.311 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.381 11.152 9.978 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.037 8.224 9.075 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.115 7.536 9.487 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.437 7.725 9.080 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.641 6.428 9.518 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.384 8.554 8.574 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.884 8.804 8.119 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.815 11.250 6.650 1.00 0.00 LIG ATOM 3008 H25 LIG 1 15.121 10.249 9.648 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.689 9.507 6.241 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.349 10.037 5.652 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.097 11.181 8.139 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.914 11.159 10.792 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.907 10.562 10.344 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.609 6.299 9.496 1.00 0.00 LIG TER REMARK Energy: 43.3577 REMARK SimpleFitness: 43.3577 REMARK FullFitness: -1222.0808 REMARK InterFull: -18.0522 REMARK IntraFull: 59.5563 REMARK solvFull: -1434.72 REMARK surfFull: 171.135 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1434.72 REMARK deltaGcompsolvnonpol: 171.135 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.4953 REMARK deltaGligsolvnonpol: 7.50434 REMARK deltaGvdw: -18.0522 REMARK deltaGelec: 0.0 REMARK deltaG: -5.766165 REMARK Cluster: 13 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 13.452 10.047 8.492 1.00 0.00 LIG ATOM 2985 C11 LIG 1 13.157 9.891 7.124 1.00 0.00 LIG ATOM 2986 C12 LIG 1 11.875 10.147 6.632 1.00 0.00 LIG ATOM 2987 C13 LIG 1 10.875 10.557 7.510 1.00 0.00 LIG ATOM 2988 C15 LIG 1 11.149 10.707 8.874 1.00 0.00 LIG ATOM 2989 C17 LIG 1 12.431 10.456 9.366 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.336 7.456 9.500 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.908 8.546 9.145 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.853 9.690 8.891 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.424 10.909 8.482 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.222 11.850 8.283 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.086 11.060 8.299 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.124 10.126 8.508 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.799 10.521 8.280 1.00 0.00 LIG ATOM 2998 C9 LIG 1 14.826 9.756 9.039 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.617 10.811 7.006 1.00 0.00 LIG ATOM 3000 O16 LIG 1 10.164 11.105 9.758 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.079 8.259 9.110 1.00 0.00 LIG ATOM 3002 O19 LIG 1 14.191 7.438 9.298 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.516 7.869 9.121 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.802 6.520 9.242 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.426 8.858 8.928 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.907 9.499 9.050 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.761 12.044 7.979 1.00 0.00 LIG ATOM 3008 H25 LIG 1 14.874 10.122 10.072 1.00 0.00 LIG ATOM 3009 H26 LIG 1 13.936 9.582 6.437 1.00 0.00 LIG ATOM 3010 H27 LIG 1 11.663 10.034 5.576 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.098 11.079 7.785 1.00 0.00 LIG ATOM 3012 H29 LIG 1 10.590 11.100 10.633 1.00 0.00 LIG ATOM 3013 H30 LIG 1 12.642 10.574 10.423 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.777 6.459 9.248 1.00 0.00 LIG TER REMARK Energy: 43.9712 REMARK SimpleFitness: 43.9712 REMARK FullFitness: -1223.2666 REMARK InterFull: -40.4894 REMARK IntraFull: 61.2927 REMARK solvFull: -1416.62 REMARK surfFull: 172.55 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1416.62 REMARK deltaGcompsolvnonpol: 172.55 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.0907 REMARK deltaGligsolvnonpol: 7.83983 REMARK deltaGvdw: -40.4894 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7036443 REMARK Cluster: 14 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -0.909 13.520 -12.463 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.281 13.840 -12.485 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.060 13.739 -11.330 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.463 13.316 -10.144 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.111 12.965 -10.114 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.337 13.062 -11.267 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -2.921 13.669 -17.926 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.394 14.487 -17.185 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.682 15.954 -17.348 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -2.129 16.891 -16.540 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.415 18.101 -16.659 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.244 16.456 -15.608 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -0.925 15.167 -15.326 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -0.078 14.967 -14.228 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.050 13.618 -13.697 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.217 13.306 -8.994 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.519 12.516 -8.953 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.331 12.471 -14.643 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.070 11.313 -14.350 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -1.125 12.816 -15.852 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -1.518 11.759 -16.651 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -1.427 14.123 -16.056 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -3.384 16.236 -18.123 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.805 17.226 -14.982 1.00 0.00 LIG ATOM 3008 H25 LIG 1 0.993 13.471 -13.398 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -2.748 14.176 -13.403 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.110 14.007 -11.359 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.140 13.446 -9.281 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.259 12.450 -8.323 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.710 12.788 -11.238 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -2.064 12.161 -17.356 1.00 0.00 LIG TER REMARK Energy: 47.9793 REMARK SimpleFitness: 47.9793 REMARK FullFitness: -1217.9822 REMARK InterFull: -39.6011 REMARK IntraFull: 67.253 REMARK solvFull: -1418.05 REMARK surfFull: 172.416 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1418.05 REMARK deltaGcompsolvnonpol: 172.416 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -48.6327 REMARK deltaGligsolvnonpol: 7.68025 REMARK deltaGvdw: -39.6011 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4879403 REMARK Cluster: 14 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -0.778 13.423 -12.459 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.301 12.977 -11.218 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -1.136 12.929 -10.101 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.469 13.318 -10.225 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.969 13.753 -11.464 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.123 13.817 -12.571 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.969 14.854 -18.472 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.566 15.401 -17.455 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -0.308 16.883 -17.448 1.00 0.00 LIG ATOM 2993 C4 LIG 1 0.136 17.532 -16.345 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.335 18.765 -16.350 1.00 0.00 LIG ATOM 2995 C6 LIG 1 0.361 16.781 -15.237 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.165 15.445 -15.102 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.454 14.921 -13.840 1.00 0.00 LIG ATOM 2998 C9 LIG 1 0.161 13.520 -13.629 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.231 13.315 -9.079 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -4.275 14.168 -11.642 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.299 12.650 -14.780 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.520 11.455 -14.641 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -0.504 13.335 -16.080 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -0.919 12.535 -17.128 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -0.290 14.673 -16.137 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -0.502 17.418 -18.369 1.00 0.00 LIG ATOM 3007 H24 LIG 1 0.723 17.322 -14.370 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.117 13.078 -13.341 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.734 12.682 -11.114 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -0.746 12.601 -9.143 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.159 13.436 -9.350 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.759 13.960 -10.823 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -2.505 14.178 -13.520 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -1.025 13.140 -17.889 1.00 0.00 LIG TER REMARK Energy: 46.1748 REMARK SimpleFitness: 46.1748 REMARK FullFitness: -1217.1858 REMARK InterFull: -34.6167 REMARK IntraFull: 64.108 REMARK solvFull: -1419.06 REMARK surfFull: 172.383 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1419.06 REMARK deltaGcompsolvnonpol: 172.383 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.6543 REMARK deltaGligsolvnonpol: 7.51994 REMARK deltaGvdw: -34.6167 REMARK deltaGelec: 0.0 REMARK deltaG: -6.126064 REMARK Cluster: 14 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -0.957 13.602 -12.527 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.341 13.860 -12.539 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.105 13.720 -11.379 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.481 13.322 -10.198 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.111 13.029 -10.177 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.353 13.161 -11.341 1.00 0.00 LIG ATOM 2990 O1 LIG 1 0.869 14.366 -18.712 1.00 0.00 LIG ATOM 2991 C2 LIG 1 0.755 15.092 -17.734 1.00 0.00 LIG ATOM 2992 C3 LIG 1 1.092 16.555 -17.830 1.00 0.00 LIG ATOM 2993 C4 LIG 1 0.958 17.397 -16.776 1.00 0.00 LIG ATOM 2994 O5 LIG 1 1.233 18.612 -16.875 1.00 0.00 LIG ATOM 2995 C6 LIG 1 0.499 16.864 -15.614 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.192 15.563 -15.383 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -0.236 15.243 -14.091 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.113 13.839 -13.750 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.230 13.287 -9.046 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.480 12.635 -9.013 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.445 12.850 -14.851 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.774 11.693 -14.629 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -0.116 13.319 -16.223 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -0.246 12.396 -17.243 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.267 14.614 -16.366 1.00 0.00 LIG ATOM 3006 H23 LIG 1 1.440 16.916 -18.790 1.00 0.00 LIG ATOM 3007 H24 LIG 1 0.382 17.558 -14.790 1.00 0.00 LIG ATOM 3008 H25 LIG 1 0.938 13.666 -13.495 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -2.819 14.196 -13.453 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.166 13.946 -11.400 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.157 13.394 -9.331 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.453 12.510 -9.251 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.710 12.957 -11.325 1.00 0.00 LIG ATOM 3014 H31 LIG 1 0.041 12.865 -18.050 1.00 0.00 LIG TER REMARK Energy: 48.3361 REMARK SimpleFitness: 48.3361 REMARK FullFitness: -1216.4972 REMARK InterFull: -29.5041 REMARK IntraFull: 63.8929 REMARK solvFull: -1423.41 REMARK surfFull: 172.524 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1423.41 REMARK deltaGcompsolvnonpol: 172.524 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.9621 REMARK deltaGligsolvnonpol: 7.8172 REMARK deltaGvdw: -29.5041 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9657745 REMARK Cluster: 14 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -0.707 13.502 -12.420 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -0.241 12.975 -11.204 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -1.077 12.864 -10.092 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.401 13.280 -10.202 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.894 13.779 -11.414 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -2.056 13.885 -12.520 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -2.385 12.581 -17.856 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -1.984 13.570 -17.259 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.419 14.944 -17.690 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.998 16.066 -17.056 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.383 17.199 -17.416 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.148 15.902 -16.010 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -0.702 14.726 -15.501 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.077 14.812 -14.338 1.00 0.00 LIG ATOM 2998 C9 LIG 1 0.233 13.574 -13.597 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.197 13.226 -9.083 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -4.204 14.187 -11.548 1.00 0.00 LIG ATOM 3001 C18 LIG 1 0.200 12.278 -14.377 1.00 0.00 LIG ATOM 3002 O19 LIG 1 0.618 11.228 -13.904 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -0.568 12.317 -15.649 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -0.746 11.111 -16.299 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -1.033 13.523 -16.063 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -3.101 15.002 -18.529 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.845 16.811 -15.504 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.249 13.637 -13.200 1.00 0.00 LIG ATOM 3009 H26 LIG 1 0.787 12.652 -11.123 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -0.690 12.475 -9.157 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -2.777 12.581 -8.488 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -4.631 13.953 -10.701 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -2.453 14.271 -13.451 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -1.307 11.314 -17.073 1.00 0.00 LIG TER REMARK Energy: 48.7551 REMARK SimpleFitness: 48.7551 REMARK FullFitness: -1212.7098 REMARK InterFull: -25.556 REMARK IntraFull: 61.9242 REMARK solvFull: -1421.52 REMARK surfFull: 172.442 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.52 REMARK deltaGcompsolvnonpol: 172.442 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9108 REMARK deltaGligsolvnonpol: 7.76893 REMARK deltaGvdw: -25.556 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6053457 REMARK Cluster: 14 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -0.770 13.477 -12.375 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.128 13.838 -12.472 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -2.969 13.764 -11.359 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.453 13.313 -10.147 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.119 12.917 -10.039 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.283 12.993 -11.150 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -2.136 12.307 -17.941 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -1.827 13.330 -17.346 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.282 14.670 -17.857 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.961 15.828 -17.230 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.350 16.932 -17.665 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.206 15.732 -16.105 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -0.745 14.593 -15.528 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -0.039 14.755 -14.329 1.00 0.00 LIG ATOM 2998 C9 LIG 1 0.170 13.547 -13.552 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.272 13.305 -9.047 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.597 12.488 -8.834 1.00 0.00 LIG ATOM 3001 C18 LIG 1 0.208 12.223 -14.282 1.00 0.00 LIG ATOM 3002 O19 LIG 1 0.651 11.209 -13.759 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -0.490 12.189 -15.592 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -0.578 10.957 -16.210 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -0.979 13.360 -16.074 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.886 14.673 -18.755 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.978 16.669 -15.610 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.181 13.671 -13.156 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -2.535 14.194 -13.411 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.008 14.065 -11.435 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -2.831 12.710 -8.414 1.00 0.00 LIG ATOM 3012 H29 LIG 1 0.344 12.319 -9.004 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.752 12.690 -11.070 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -1.092 11.114 -17.027 1.00 0.00 LIG TER REMARK Energy: 40.1748 REMARK SimpleFitness: 40.1748 REMARK FullFitness: -1223.1829 REMARK InterFull: -47.9711 REMARK IntraFull: 59.3202 REMARK solvFull: -1406.34 REMARK surfFull: 171.808 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.34 REMARK deltaGcompsolvnonpol: 171.808 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9105 REMARK deltaGligsolvnonpol: 7.50393 REMARK deltaGvdw: -47.9711 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831721 REMARK Cluster: 15 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 38.851 -0.650 1.359 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.045 -1.059 1.978 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.286 -0.767 1.406 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.338 -0.060 0.205 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.159 0.363 -0.420 1.00 0.00 LIG ATOM 2989 C17 LIG 1 38.919 0.077 0.156 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.568 -0.428 3.051 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.266 -1.144 2.348 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.633 -2.234 1.528 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.350 -2.995 0.666 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.800 -3.863 -0.046 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.684 -2.754 0.595 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.379 -1.811 1.280 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.743 -1.711 0.984 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 -1.013 1.983 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.570 0.216 -0.350 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.197 1.055 -1.615 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.865 0.188 2.633 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.486 1.119 3.129 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.400 0.037 2.839 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.790 0.999 3.624 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.778 -0.980 2.187 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.561 -2.356 1.621 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.235 -3.359 -0.117 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.710 -1.728 2.793 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.007 -1.618 2.906 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.200 -1.093 1.890 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.357 0.713 -1.161 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.278 1.339 -1.788 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.004 0.394 -0.333 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.844 0.756 3.651 1.00 0.00 LIG TER REMARK Energy: 40.1748 REMARK SimpleFitness: 40.1748 REMARK FullFitness: -1223.1829 REMARK InterFull: -47.9711 REMARK IntraFull: 59.3202 REMARK solvFull: -1406.34 REMARK surfFull: 171.808 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.34 REMARK deltaGcompsolvnonpol: 171.808 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9105 REMARK deltaGligsolvnonpol: 7.50393 REMARK deltaGvdw: -47.9711 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831721 REMARK Cluster: 15 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 38.851 -0.650 1.359 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.045 -1.059 1.978 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.286 -0.767 1.406 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.338 -0.060 0.205 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.159 0.363 -0.420 1.00 0.00 LIG ATOM 2989 C17 LIG 1 38.919 0.077 0.156 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.568 -0.428 3.051 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.266 -1.144 2.348 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.633 -2.234 1.528 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.350 -2.995 0.666 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.800 -3.863 -0.046 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.684 -2.754 0.595 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.379 -1.811 1.280 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.743 -1.711 0.984 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 -1.013 1.983 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.570 0.216 -0.350 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.197 1.055 -1.615 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.865 0.188 2.633 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.486 1.119 3.129 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.400 0.037 2.839 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.790 0.999 3.624 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.778 -0.980 2.187 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.561 -2.356 1.621 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.235 -3.359 -0.117 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.710 -1.728 2.793 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.007 -1.618 2.906 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.200 -1.093 1.890 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.357 0.713 -1.161 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.278 1.339 -1.788 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.004 0.394 -0.333 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.844 0.756 3.651 1.00 0.00 LIG TER REMARK Energy: 40.1748 REMARK SimpleFitness: 40.1748 REMARK FullFitness: -1223.1829 REMARK InterFull: -47.9711 REMARK IntraFull: 59.3202 REMARK solvFull: -1406.34 REMARK surfFull: 171.808 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.34 REMARK deltaGcompsolvnonpol: 171.808 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9105 REMARK deltaGligsolvnonpol: 7.50393 REMARK deltaGvdw: -47.9711 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831721 REMARK Cluster: 15 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 38.851 -0.650 1.359 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.045 -1.059 1.978 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.286 -0.767 1.406 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.338 -0.060 0.205 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.159 0.363 -0.420 1.00 0.00 LIG ATOM 2989 C17 LIG 1 38.919 0.077 0.156 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.568 -0.428 3.051 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.266 -1.144 2.348 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.633 -2.234 1.528 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.350 -2.995 0.666 1.00 0.00 LIG ATOM 2994 O5 LIG 1 32.800 -3.863 -0.046 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.684 -2.754 0.595 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.379 -1.811 1.280 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.743 -1.711 0.984 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.529 -1.013 1.983 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.570 0.216 -0.350 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.197 1.055 -1.615 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.865 0.188 2.633 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.486 1.119 3.129 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.400 0.037 2.839 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.790 0.999 3.624 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.778 -0.980 2.187 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.561 -2.356 1.621 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.235 -3.359 -0.117 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.710 -1.728 2.793 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.007 -1.618 2.906 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.200 -1.093 1.890 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.357 0.713 -1.161 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.278 1.339 -1.788 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.004 0.394 -0.333 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.844 0.756 3.651 1.00 0.00 LIG TER REMARK Energy: 39.992 REMARK SimpleFitness: 39.992 REMARK FullFitness: -1223.0834 REMARK InterFull: -47.8229 REMARK IntraFull: 59.3075 REMARK solvFull: -1406.38 REMARK surfFull: 171.812 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.38 REMARK deltaGcompsolvnonpol: 171.812 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8842 REMARK deltaGligsolvnonpol: 7.49881 REMARK deltaGvdw: -47.8229 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8208985 REMARK Cluster: 15 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 38.936 -0.453 1.575 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.113 -0.758 2.279 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.366 -0.414 1.765 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.446 0.241 0.536 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.282 0.561 -0.174 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.031 0.224 0.344 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.593 -0.402 3.046 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.333 -1.096 2.365 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.754 -2.196 1.517 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.519 -2.935 0.678 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.015 -3.810 -0.060 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.850 -2.668 0.660 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.498 -1.711 1.372 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.870 -1.581 1.129 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.601 -0.855 2.149 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.690 0.568 0.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.349 1.199 -1.397 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.883 0.332 2.767 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.461 1.282 3.280 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.417 0.146 2.918 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.754 1.106 3.659 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.844 -0.893 2.255 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.683 -2.343 1.569 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.442 -3.259 -0.030 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.775 -1.561 2.969 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.053 -1.272 3.232 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.267 -0.659 2.316 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.497 1.012 -0.807 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.426 1.404 -1.641 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.129 0.466 -0.208 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.814 0.835 3.664 1.00 0.00 LIG TER REMARK Energy: 39.992 REMARK SimpleFitness: 39.992 REMARK FullFitness: -1223.0834 REMARK InterFull: -47.8229 REMARK IntraFull: 59.3075 REMARK solvFull: -1406.38 REMARK surfFull: 171.812 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.38 REMARK deltaGcompsolvnonpol: 171.812 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8842 REMARK deltaGligsolvnonpol: 7.49881 REMARK deltaGvdw: -47.8229 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8208985 REMARK Cluster: 15 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 38.936 -0.453 1.575 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.113 -0.758 2.279 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.366 -0.414 1.765 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.446 0.241 0.536 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.282 0.561 -0.174 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.031 0.224 0.344 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.593 -0.402 3.046 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.333 -1.096 2.365 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.754 -2.196 1.517 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.519 -2.935 0.678 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.015 -3.810 -0.060 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.850 -2.668 0.660 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.498 -1.711 1.372 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.870 -1.581 1.129 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.601 -0.855 2.149 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.690 0.568 0.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.349 1.199 -1.397 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.883 0.332 2.767 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.461 1.282 3.280 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.417 0.146 2.918 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.754 1.106 3.659 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.844 -0.893 2.255 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.683 -2.343 1.569 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.442 -3.259 -0.030 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.775 -1.561 2.969 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.053 -1.272 3.232 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.267 -0.659 2.316 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.497 1.012 -0.807 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.426 1.404 -1.641 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.129 0.466 -0.208 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.814 0.835 3.664 1.00 0.00 LIG TER REMARK Energy: 39.992 REMARK SimpleFitness: 39.992 REMARK FullFitness: -1223.0834 REMARK InterFull: -47.8229 REMARK IntraFull: 59.3075 REMARK solvFull: -1406.38 REMARK surfFull: 171.812 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.38 REMARK deltaGcompsolvnonpol: 171.812 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8842 REMARK deltaGligsolvnonpol: 7.49881 REMARK deltaGvdw: -47.8229 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8208985 REMARK Cluster: 15 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 38.936 -0.453 1.575 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.113 -0.758 2.279 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.366 -0.414 1.765 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.446 0.241 0.536 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.282 0.561 -0.174 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.031 0.224 0.344 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.593 -0.402 3.046 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.333 -1.096 2.365 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.754 -2.196 1.517 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.519 -2.935 0.678 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.015 -3.810 -0.060 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.850 -2.668 0.660 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.498 -1.711 1.372 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.870 -1.581 1.129 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.601 -0.855 2.149 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.690 0.568 0.038 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.349 1.199 -1.397 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.883 0.332 2.767 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.461 1.282 3.280 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.417 0.146 2.918 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.754 1.106 3.659 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.844 -0.893 2.255 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.683 -2.343 1.569 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.442 -3.259 -0.030 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.775 -1.561 2.969 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.053 -1.272 3.232 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.267 -0.659 2.316 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.497 1.012 -0.807 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.426 1.404 -1.641 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.129 0.466 -0.208 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.814 0.835 3.664 1.00 0.00 LIG TER REMARK Energy: 39.9668 REMARK SimpleFitness: 39.9668 REMARK FullFitness: -1223.0487 REMARK InterFull: -47.7607 REMARK IntraFull: 59.273 REMARK solvFull: -1406.37 REMARK surfFull: 171.809 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.37 REMARK deltaGcompsolvnonpol: 171.809 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8822 REMARK deltaGligsolvnonpol: 7.49697 REMARK deltaGvdw: -47.7607 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8146334 REMARK Cluster: 15 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 38.958 -0.416 1.615 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.123 -0.713 2.341 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.383 -0.357 1.852 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.482 0.300 0.626 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.330 0.612 -0.105 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.071 0.264 0.387 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.603 -0.425 3.050 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.351 -1.104 2.362 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.787 -2.202 1.503 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.561 -2.927 0.659 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.068 -3.802 -0.085 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.889 -2.644 0.646 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.525 -1.686 1.367 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.897 -1.539 1.129 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.616 -0.825 2.166 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.733 0.639 0.154 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.414 1.256 -1.325 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.887 0.355 2.784 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.456 1.307 3.304 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.421 0.157 2.927 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.747 1.108 3.669 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.861 -0.884 2.255 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.718 -2.361 1.552 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.488 -3.223 -0.048 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.778 -1.540 2.979 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.049 -1.228 3.292 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.275 -0.596 2.420 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.552 1.083 -0.694 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.494 1.449 -1.588 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.178 0.501 -0.182 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.811 0.827 3.674 1.00 0.00 LIG TER REMARK Energy: 39.9668 REMARK SimpleFitness: 39.9668 REMARK FullFitness: -1223.0487 REMARK InterFull: -47.7607 REMARK IntraFull: 59.273 REMARK solvFull: -1406.37 REMARK surfFull: 171.809 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.37 REMARK deltaGcompsolvnonpol: 171.809 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8822 REMARK deltaGligsolvnonpol: 7.49697 REMARK deltaGvdw: -47.7607 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8146334 REMARK Cluster: 15 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 38.958 -0.416 1.615 1.00 0.00 LIG ATOM 2985 C11 LIG 1 40.123 -0.713 2.341 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.383 -0.357 1.852 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.482 0.300 0.626 1.00 0.00 LIG ATOM 2988 C15 LIG 1 40.330 0.612 -0.105 1.00 0.00 LIG ATOM 2989 C17 LIG 1 39.071 0.264 0.387 1.00 0.00 LIG ATOM 2990 O1 LIG 1 32.603 -0.425 3.050 1.00 0.00 LIG ATOM 2991 C2 LIG 1 33.351 -1.104 2.362 1.00 0.00 LIG ATOM 2992 C3 LIG 1 32.787 -2.202 1.503 1.00 0.00 LIG ATOM 2993 C4 LIG 1 33.561 -2.927 0.659 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.068 -3.802 -0.085 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.889 -2.644 0.646 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.525 -1.686 1.367 1.00 0.00 LIG ATOM 2997 O8 LIG 1 36.897 -1.539 1.129 1.00 0.00 LIG ATOM 2998 C9 LIG 1 37.616 -0.825 2.166 1.00 0.00 LIG ATOM 2999 O14 LIG 1 42.733 0.639 0.154 1.00 0.00 LIG ATOM 3000 O16 LIG 1 40.414 1.256 -1.325 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.887 0.355 2.784 1.00 0.00 LIG ATOM 3002 O19 LIG 1 37.456 1.307 3.304 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.421 0.157 2.927 1.00 0.00 LIG ATOM 3004 O21 LIG 1 34.747 1.108 3.669 1.00 0.00 LIG ATOM 3005 C22 LIG 1 34.861 -0.884 2.255 1.00 0.00 LIG ATOM 3006 H23 LIG 1 31.718 -2.361 1.552 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.488 -3.223 -0.048 1.00 0.00 LIG ATOM 3008 H25 LIG 1 37.778 -1.540 2.979 1.00 0.00 LIG ATOM 3009 H26 LIG 1 40.049 -1.228 3.292 1.00 0.00 LIG ATOM 3010 H27 LIG 1 42.275 -0.596 2.420 1.00 0.00 LIG ATOM 3011 H28 LIG 1 42.552 1.083 -0.694 1.00 0.00 LIG ATOM 3012 H29 LIG 1 39.494 1.449 -1.588 1.00 0.00 LIG ATOM 3013 H30 LIG 1 38.178 0.501 -0.182 1.00 0.00 LIG ATOM 3014 H31 LIG 1 33.811 0.827 3.674 1.00 0.00 LIG TER REMARK Energy: 37.9555 REMARK SimpleFitness: 37.9555 REMARK FullFitness: -1223.0103 REMARK InterFull: -36.2305 REMARK IntraFull: 60.3092 REMARK solvFull: -1417.36 REMARK surfFull: 170.271 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.36 REMARK deltaGcompsolvnonpol: 170.271 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7005 REMARK deltaGligsolvnonpol: 7.48691 REMARK deltaGvdw: -36.2305 REMARK deltaGelec: 0.0 REMARK deltaG: -6.552128 REMARK Cluster: 16 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 19.741 6.943 9.366 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.860 7.729 9.041 1.00 0.00 LIG ATOM 2986 C12 LIG 1 22.086 7.144 8.720 1.00 0.00 LIG ATOM 2987 C13 LIG 1 22.201 5.758 8.721 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.099 4.952 9.032 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.874 5.538 9.366 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.916 8.905 11.538 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.038 8.795 12.012 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.339 9.302 13.398 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.577 9.216 13.945 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.803 9.596 15.114 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.566 8.725 13.155 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.432 8.241 11.894 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.600 7.793 11.267 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.493 7.656 9.830 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.429 5.203 8.433 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.212 3.575 9.037 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.190 7.038 9.353 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.092 6.352 8.346 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.994 7.529 10.094 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.758 7.300 9.523 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.218 8.170 11.270 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.509 9.712 13.960 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.558 8.710 13.592 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.505 8.665 9.401 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.781 8.810 9.064 1.00 0.00 LIG ATOM 3010 H27 LIG 1 22.942 7.767 8.486 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.261 4.244 8.444 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.330 3.232 9.269 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.034 4.912 9.646 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.128 7.773 10.100 1.00 0.00 LIG TER REMARK Energy: 37.8308 REMARK SimpleFitness: 37.8308 REMARK FullFitness: -1222.8945 REMARK InterFull: -35.7768 REMARK IntraFull: 60.2062 REMARK solvFull: -1417.62 REMARK surfFull: 170.296 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.62 REMARK deltaGcompsolvnonpol: 170.296 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6719 REMARK deltaGligsolvnonpol: 7.48508 REMARK deltaGvdw: -35.7768 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5243316 REMARK Cluster: 16 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 19.658 6.941 9.422 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.786 7.725 9.126 1.00 0.00 LIG ATOM 2986 C12 LIG 1 22.009 7.138 8.795 1.00 0.00 LIG ATOM 2987 C13 LIG 1 22.111 5.750 8.760 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.000 4.948 9.044 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.778 5.535 9.387 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.820 8.977 11.489 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.929 8.840 11.989 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.206 9.329 13.386 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.423 9.193 13.969 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.627 9.555 15.148 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.416 8.667 13.206 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.306 8.208 11.935 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.475 7.727 11.333 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.410 7.652 9.889 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.335 5.191 8.462 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.101 3.570 9.012 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.109 7.074 9.359 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.027 6.405 8.339 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.903 7.578 10.076 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.678 7.394 9.466 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.110 8.191 11.270 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.374 9.761 13.927 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.393 8.609 13.674 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.447 8.678 9.504 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.718 8.806 9.177 1.00 0.00 LIG ATOM 3010 H27 LIG 1 22.872 7.759 8.580 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.157 4.233 8.446 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.218 3.228 9.238 1.00 0.00 LIG ATOM 3013 H30 LIG 1 18.930 4.911 9.646 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.045 7.878 10.031 1.00 0.00 LIG TER REMARK Energy: 34.7452 REMARK SimpleFitness: 34.7452 REMARK FullFitness: -1222.8615 REMARK InterFull: -47.8066 REMARK IntraFull: 61.0372 REMARK solvFull: -1406.52 REMARK surfFull: 170.428 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.52 REMARK deltaGcompsolvnonpol: 170.428 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9045 REMARK deltaGligsolvnonpol: 7.51505 REMARK deltaGvdw: -47.8066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.959146 REMARK Cluster: 16 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 18.033 7.051 10.439 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.272 7.476 9.927 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.124 6.588 9.266 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.731 5.262 9.099 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.476 4.836 9.545 1.00 0.00 LIG ATOM 2989 C17 LIG 1 17.631 5.717 10.227 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.951 10.075 14.555 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.021 9.486 14.635 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.738 9.378 15.958 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.916 8.718 16.089 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.467 8.570 17.202 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.481 8.243 14.950 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.922 8.228 13.713 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.638 7.570 12.710 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.291 7.981 11.366 1.00 0.00 LIG ATOM 2999 O14 LIG 1 20.616 4.378 8.514 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.071 3.532 9.349 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.794 8.084 11.127 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.254 7.848 10.054 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.059 8.721 12.261 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.757 9.116 12.023 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.714 8.815 13.449 1.00 0.00 LIG ATOM 3006 H23 LIG 1 15.244 9.812 16.818 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.441 7.753 15.066 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.683 8.994 11.216 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.606 8.492 10.105 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.094 6.922 8.916 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.140 3.527 8.498 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.213 3.456 9.800 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.691 5.363 10.636 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.447 9.499 12.867 1.00 0.00 LIG TER REMARK Energy: 40.6624 REMARK SimpleFitness: 40.6624 REMARK FullFitness: -1222.6594 REMARK InterFull: -29.646 REMARK IntraFull: 61.1495 REMARK solvFull: -1424.84 REMARK surfFull: 170.677 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.84 REMARK deltaGcompsolvnonpol: 170.677 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9357 REMARK deltaGligsolvnonpol: 7.47672 REMARK deltaGvdw: -29.646 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3332424 REMARK Cluster: 16 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 19.457 6.759 9.509 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.425 5.347 9.517 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.592 4.601 9.329 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.808 5.263 9.176 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.858 6.660 9.149 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.689 7.405 9.309 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.666 9.043 11.503 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.818 9.056 11.918 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.164 9.799 13.181 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.435 9.868 13.650 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.724 10.558 14.650 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.369 9.121 13.005 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.199 8.440 11.846 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.334 7.823 11.307 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.265 7.610 9.876 1.00 0.00 LIG ATOM 2999 O14 LIG 1 22.968 4.521 9.122 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.060 7.327 9.015 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.931 7.080 9.383 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.816 6.379 8.387 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.749 7.662 10.077 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.522 7.509 9.461 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.984 8.357 11.221 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.358 10.330 13.672 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.368 9.138 13.428 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.387 8.584 9.389 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.496 4.822 9.709 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.555 3.517 9.359 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.670 5.189 9.025 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.833 8.272 9.038 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.735 8.488 9.332 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.901 8.036 10.002 1.00 0.00 LIG TER REMARK Energy: 40.7809 REMARK SimpleFitness: 40.7809 REMARK FullFitness: -1222.6431 REMARK InterFull: -29.567 REMARK IntraFull: 61.111 REMARK solvFull: -1424.91 REMARK surfFull: 170.723 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1424.91 REMARK deltaGcompsolvnonpol: 170.723 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9737 REMARK deltaGligsolvnonpol: 7.46968 REMARK deltaGvdw: -29.567 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3227134 REMARK Cluster: 16 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 19.478 6.799 9.470 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.450 5.388 9.484 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.619 4.645 9.297 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.832 5.312 9.135 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.878 6.709 9.107 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.708 7.449 9.271 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.720 9.201 11.436 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.871 9.192 11.851 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.230 9.931 13.113 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.495 9.956 13.601 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.784 10.594 14.636 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.430 9.242 12.925 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.244 8.544 11.777 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.368 7.904 11.248 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.286 7.656 9.824 1.00 0.00 LIG ATOM 2999 O14 LIG 1 22.992 4.574 9.057 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.077 7.382 8.969 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.944 7.114 9.361 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.816 6.376 8.396 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.772 7.737 10.041 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.532 7.550 9.461 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.025 8.466 11.160 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.427 10.455 13.615 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.432 9.254 13.341 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.403 8.617 9.311 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.522 4.860 9.673 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.588 3.560 9.328 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.685 5.244 8.921 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.848 8.328 9.000 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.748 8.533 9.292 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.922 8.095 9.995 1.00 0.00 LIG TER REMARK Energy: 34.7158 REMARK SimpleFitness: 34.7158 REMARK FullFitness: -1222.6243 REMARK InterFull: -47.1963 REMARK IntraFull: 60.987 REMARK solvFull: -1406.86 REMARK surfFull: 170.445 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.86 REMARK deltaGcompsolvnonpol: 170.445 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.906 REMARK deltaGligsolvnonpol: 7.51591 REMARK deltaGvdw: -47.1963 REMARK deltaGelec: 0.0 REMARK deltaG: -6.920598 REMARK Cluster: 16 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 18.074 6.980 10.388 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.321 7.395 9.889 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.176 6.497 9.245 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.777 5.172 9.081 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.515 4.756 9.516 1.00 0.00 LIG ATOM 2989 C17 LIG 1 17.667 5.648 10.180 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.963 10.094 14.403 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.021 9.488 14.509 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.717 9.390 15.844 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.881 8.711 16.005 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.416 8.574 17.128 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.448 8.198 14.883 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.913 8.184 13.636 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.635 7.506 12.651 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.324 7.920 11.299 1.00 0.00 LIG ATOM 2999 O14 LIG 1 20.663 4.280 8.509 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.106 3.453 9.328 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.834 8.040 11.029 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.311 7.800 9.948 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.085 8.691 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.792 9.101 11.880 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.720 8.787 13.344 1.00 0.00 LIG ATOM 3006 H23 LIG 1 15.219 9.847 16.689 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.394 7.686 15.022 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.730 8.928 11.157 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.661 8.410 10.067 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.154 6.822 8.906 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.181 3.432 8.489 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.247 3.382 9.778 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.719 5.303 10.580 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.473 9.497 12.715 1.00 0.00 LIG TER REMARK Energy: 42.5539 REMARK SimpleFitness: 42.5539 REMARK FullFitness: -1222.3502 REMARK InterFull: -26.9519 REMARK IntraFull: 61.1487 REMARK solvFull: -1427.58 REMARK surfFull: 171.033 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.58 REMARK deltaGcompsolvnonpol: 171.033 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6367 REMARK deltaGligsolvnonpol: 7.44121 REMARK deltaGvdw: -26.9519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.22733 REMARK Cluster: 16 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 19.559 6.760 9.398 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.513 5.350 9.479 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.670 4.580 9.339 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.896 5.220 9.173 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.967 6.612 9.083 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.805 7.379 9.188 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.867 9.606 10.890 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.018 9.650 11.307 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.409 10.648 12.362 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.670 10.718 12.854 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.985 11.569 13.715 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.573 9.825 12.377 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.361 8.900 11.407 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.461 8.128 11.013 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.365 7.655 9.645 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.045 4.461 9.159 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.182 7.253 8.926 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.009 7.051 9.301 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.848 6.159 8.481 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.855 7.791 9.883 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.594 7.457 9.430 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.137 8.735 10.817 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.639 11.328 12.703 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.575 9.896 12.786 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.473 8.523 8.984 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.578 4.841 9.682 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.617 3.497 9.412 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.759 5.111 9.027 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.970 8.201 8.892 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.864 8.461 9.154 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.994 8.090 9.872 1.00 0.00 LIG TER REMARK Energy: 42.8487 REMARK SimpleFitness: 42.8487 REMARK FullFitness: -1222.26 REMARK InterFull: -26.4713 REMARK IntraFull: 61.1002 REMARK solvFull: -1427.97 REMARK surfFull: 171.081 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.97 REMARK deltaGcompsolvnonpol: 171.081 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6086 REMARK deltaGligsolvnonpol: 7.43819 REMARK deltaGvdw: -26.4713 REMARK deltaGelec: 0.0 REMARK deltaG: -6.202628 REMARK Cluster: 16 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 19.584 6.802 9.366 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.542 5.393 9.468 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.704 4.629 9.342 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.928 5.270 9.164 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.993 6.662 9.057 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.828 7.422 9.149 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.880 9.665 10.800 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.031 9.722 11.211 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.422 10.741 12.248 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.686 10.836 12.728 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.996 11.704 13.571 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.596 9.944 12.257 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.382 8.990 11.315 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.483 8.209 10.942 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.387 7.699 9.588 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.080 4.516 9.159 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.202 7.311 8.890 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.032 7.087 9.257 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.876 6.187 8.445 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.875 7.835 9.827 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.615 7.499 9.370 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.157 8.804 10.735 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.646 11.413 12.589 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.601 10.035 12.655 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.491 8.550 8.905 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.606 4.882 9.667 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.656 3.549 9.429 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.786 5.169 9.006 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.983 8.259 8.851 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.881 8.504 9.094 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.017 8.155 9.778 1.00 0.00 LIG TER REMARK Energy: 42.8487 REMARK SimpleFitness: 42.8487 REMARK FullFitness: -1222.26 REMARK InterFull: -26.4713 REMARK IntraFull: 61.1002 REMARK solvFull: -1427.97 REMARK surfFull: 171.081 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.97 REMARK deltaGcompsolvnonpol: 171.081 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6086 REMARK deltaGligsolvnonpol: 7.43819 REMARK deltaGvdw: -26.4713 REMARK deltaGelec: 0.0 REMARK deltaG: -6.202628 REMARK Cluster: 16 REMARK ClusterRank: 8 ATOM 2984 C10 LIG 1 19.584 6.802 9.366 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.542 5.393 9.468 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.704 4.629 9.342 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.928 5.270 9.164 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.993 6.662 9.057 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.828 7.422 9.149 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.880 9.665 10.800 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.031 9.722 11.211 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.422 10.741 12.248 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.686 10.836 12.728 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.996 11.704 13.571 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.596 9.944 12.257 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.382 8.990 11.315 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.483 8.209 10.942 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.387 7.699 9.588 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.080 4.516 9.159 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.202 7.311 8.890 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.032 7.087 9.257 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.876 6.187 8.445 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.875 7.835 9.827 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.615 7.499 9.370 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.157 8.804 10.735 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.646 11.413 12.589 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.601 10.035 12.655 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.491 8.550 8.905 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.606 4.882 9.667 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.656 3.549 9.429 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.786 5.169 9.006 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.983 8.259 8.851 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.881 8.504 9.094 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.017 8.155 9.778 1.00 0.00 LIG TER REMARK Energy: 42.8487 REMARK SimpleFitness: 42.8487 REMARK FullFitness: -1222.26 REMARK InterFull: -26.4713 REMARK IntraFull: 61.1002 REMARK solvFull: -1427.97 REMARK surfFull: 171.081 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.97 REMARK deltaGcompsolvnonpol: 171.081 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6086 REMARK deltaGligsolvnonpol: 7.43819 REMARK deltaGvdw: -26.4713 REMARK deltaGelec: 0.0 REMARK deltaG: -6.202628 REMARK Cluster: 16 REMARK ClusterRank: 9 ATOM 2984 C10 LIG 1 19.584 6.802 9.366 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.542 5.393 9.468 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.704 4.629 9.342 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.928 5.270 9.164 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.993 6.662 9.057 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.828 7.422 9.149 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.880 9.665 10.800 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.031 9.722 11.211 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.422 10.741 12.248 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.686 10.836 12.728 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.996 11.704 13.571 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.596 9.944 12.257 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.382 8.990 11.315 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.483 8.209 10.942 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.387 7.699 9.588 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.080 4.516 9.159 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.202 7.311 8.890 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.032 7.087 9.257 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.876 6.187 8.445 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.875 7.835 9.827 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.615 7.499 9.370 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.157 8.804 10.735 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.646 11.413 12.589 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.601 10.035 12.655 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.491 8.550 8.905 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.606 4.882 9.667 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.656 3.549 9.429 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.786 5.169 9.006 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.983 8.259 8.851 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.881 8.504 9.094 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.017 8.155 9.778 1.00 0.00 LIG TER REMARK Energy: 42.7966 REMARK SimpleFitness: 42.7966 REMARK FullFitness: -1222.2546 REMARK InterFull: -26.9382 REMARK IntraFull: 61.3136 REMARK solvFull: -1427.7 REMARK surfFull: 171.07 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.7 REMARK deltaGcompsolvnonpol: 171.07 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.694 REMARK deltaGligsolvnonpol: 7.43627 REMARK deltaGvdw: -26.9382 REMARK deltaGelec: 0.0 REMARK deltaG: -6.225903 REMARK Cluster: 16 REMARK ClusterRank: 10 ATOM 2984 C10 LIG 1 19.560 6.745 9.421 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.525 5.335 9.505 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.689 4.576 9.364 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.907 5.223 9.184 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.966 6.615 9.092 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.800 7.372 9.203 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.883 9.662 10.777 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.015 9.679 11.247 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.386 10.682 12.303 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.632 10.736 12.841 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.917 11.563 13.732 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.559 9.877 12.344 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.357 8.927 11.393 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.467 8.164 11.008 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.360 7.637 9.658 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.057 4.469 9.147 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.173 7.267 8.921 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.006 7.013 9.344 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.841 6.119 8.527 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.851 7.752 9.922 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.592 7.405 9.472 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.134 8.737 10.810 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.609 11.365 12.622 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.561 9.973 12.746 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.445 8.482 8.965 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.596 4.813 9.707 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.650 3.494 9.437 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.756 5.116 8.944 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.952 8.213 8.887 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.853 8.454 9.157 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.996 8.072 9.866 1.00 0.00 LIG TER REMARK Energy: 40.4501 REMARK SimpleFitness: 40.4501 REMARK FullFitness: -1220.7922 REMARK InterFull: -31.1295 REMARK IntraFull: 61.3292 REMARK solvFull: -1421.46 REMARK surfFull: 170.468 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.46 REMARK deltaGcompsolvnonpol: 170.468 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.2343 REMARK deltaGligsolvnonpol: 7.47749 REMARK deltaGvdw: -31.1295 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2682953 REMARK Cluster: 16 REMARK ClusterRank: 11 ATOM 2984 C10 LIG 1 19.489 6.958 9.513 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.462 5.548 9.444 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.627 4.815 9.196 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.837 5.490 9.044 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.886 6.887 9.112 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.719 7.617 9.339 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.754 9.127 11.783 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.897 9.028 12.211 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.242 9.526 13.591 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.494 9.423 14.101 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.753 9.783 15.268 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.454 8.928 13.280 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.278 8.443 12.023 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.415 7.931 11.387 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.301 7.785 9.949 1.00 0.00 LIG ATOM 2999 O14 LIG 1 22.992 4.758 8.875 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.086 7.566 9.006 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.953 7.268 9.469 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.802 6.615 8.446 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.793 7.813 10.228 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.541 7.635 9.669 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.052 8.418 11.417 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.435 9.933 14.186 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.455 8.878 13.696 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.405 8.782 9.506 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.537 5.011 9.620 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.593 3.731 9.160 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.687 5.432 8.774 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.862 8.506 9.122 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.763 8.697 9.430 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.926 8.097 10.272 1.00 0.00 LIG TER REMARK Energy: 35.2434 REMARK SimpleFitness: 35.2434 REMARK FullFitness: -1220.6608 REMARK InterFull: -40.6938 REMARK IntraFull: 60.192 REMARK solvFull: -1410.59 REMARK surfFull: 170.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1410.59 REMARK deltaGcompsolvnonpol: 170.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9161 REMARK deltaGligsolvnonpol: 7.51939 REMARK deltaGvdw: -40.6938 REMARK deltaGelec: 0.0 REMARK deltaG: -6.534773 REMARK Cluster: 16 REMARK ClusterRank: 12 ATOM 2984 C10 LIG 1 18.318 6.694 10.063 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.600 7.071 9.627 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.492 6.125 9.112 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.092 4.793 9.009 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.804 4.413 9.402 1.00 0.00 LIG ATOM 2989 C17 LIG 1 17.922 5.350 9.936 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.720 9.994 13.296 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.757 9.412 13.582 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.277 9.421 14.999 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.398 8.748 15.362 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.783 8.702 16.551 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.092 8.135 14.369 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.748 8.067 13.059 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.618 7.367 12.219 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.479 7.695 10.815 1.00 0.00 LIG ATOM 2999 O14 LIG 1 20.991 3.863 8.529 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.392 3.103 9.298 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.039 7.786 10.338 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.670 7.484 9.211 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.132 8.461 11.310 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.870 8.799 10.859 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.598 8.629 12.576 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.679 9.945 15.734 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.001 7.627 14.671 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.908 8.692 10.661 1.00 0.00 LIG ATOM 3009 H26 LIG 1 19.928 8.098 9.743 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.489 6.423 8.808 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.488 3.028 8.502 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.503 3.076 9.691 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.946 5.040 10.294 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.436 9.239 11.616 1.00 0.00 LIG TER REMARK Energy: 36.4623 REMARK SimpleFitness: 36.4623 REMARK FullFitness: -1220.6172 REMARK InterFull: -40.1859 REMARK IntraFull: 64.5347 REMARK solvFull: -1415.45 REMARK surfFull: 170.484 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1415.45 REMARK deltaGcompsolvnonpol: 170.484 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.6709 REMARK deltaGligsolvnonpol: 7.52615 REMARK deltaGvdw: -40.1859 REMARK deltaGelec: 0.0 REMARK deltaG: -6.611189 REMARK Cluster: 16 REMARK ClusterRank: 13 ATOM 2984 C10 LIG 1 18.564 6.328 9.866 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.161 4.979 9.838 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.043 3.976 9.433 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.344 4.316 9.061 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.753 5.656 9.061 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.862 6.660 9.448 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.735 9.861 12.420 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.744 9.314 12.845 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.166 9.484 14.283 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.262 8.869 14.794 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.578 8.982 15.999 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.001 8.119 13.937 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.764 7.929 12.615 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.701 7.166 11.912 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.694 7.394 10.481 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.217 3.299 8.734 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.044 6.017 8.728 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.311 7.466 9.865 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.070 7.123 8.717 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.303 8.166 10.710 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.069 8.415 10.139 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.657 8.437 11.993 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.527 10.095 14.907 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.879 7.642 14.359 1.00 0.00 LIG ATOM 3008 H25 LIG 1 18.156 8.372 10.300 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.171 4.709 10.186 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.724 2.939 9.447 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.685 2.484 8.769 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.073 6.985 8.817 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.189 7.692 9.487 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.569 8.916 10.813 1.00 0.00 LIG TER REMARK Energy: 36.2614 REMARK SimpleFitness: 36.2614 REMARK FullFitness: -1220.2953 REMARK InterFull: -41.4489 REMARK IntraFull: 61.6796 REMARK solvFull: -1411.08 REMARK surfFull: 170.554 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1411.08 REMARK deltaGcompsolvnonpol: 170.554 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6581 REMARK deltaGligsolvnonpol: 7.5217 REMARK deltaGvdw: -41.4489 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5793643 REMARK Cluster: 16 REMARK ClusterRank: 14 ATOM 2984 C10 LIG 1 18.002 6.891 10.383 1.00 0.00 LIG ATOM 2985 C11 LIG 1 17.576 5.556 10.239 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.391 4.606 9.612 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.646 4.988 9.139 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.068 6.318 9.245 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.248 7.267 9.855 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.932 10.137 14.327 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.977 9.512 14.449 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.655 9.409 15.794 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.815 8.725 15.968 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.341 8.593 17.097 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.386 8.198 14.855 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.863 8.182 13.603 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.589 7.488 12.631 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.279 7.872 11.270 1.00 0.00 LIG ATOM 2999 O14 LIG 1 20.474 4.029 8.595 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.318 6.706 8.803 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.792 8.014 10.993 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.268 7.763 9.916 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.048 8.691 12.095 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.762 9.114 11.817 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.678 8.793 13.297 1.00 0.00 LIG ATOM 3006 H23 LIG 1 15.150 9.870 16.632 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.323 7.675 15.005 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.707 8.867 11.101 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.633 5.242 10.672 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.071 3.572 9.539 1.00 0.00 LIG ATOM 3011 H28 LIG 1 21.263 4.522 8.305 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.374 7.659 8.992 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.602 8.283 9.989 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.446 9.534 12.640 1.00 0.00 LIG TER REMARK Energy: 36.7466 REMARK SimpleFitness: 36.7466 REMARK FullFitness: -1218.6863 REMARK InterFull: -37.6916 REMARK IntraFull: 61.4583 REMARK solvFull: -1412.99 REMARK surfFull: 170.537 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.99 REMARK deltaGcompsolvnonpol: 170.537 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6377 REMARK deltaGligsolvnonpol: 7.52372 REMARK deltaGvdw: -37.6916 REMARK deltaGelec: 0.0 REMARK deltaG: -6.343866 REMARK Cluster: 16 REMARK ClusterRank: 15 ATOM 2984 C10 LIG 1 18.207 6.648 10.147 1.00 0.00 LIG ATOM 2985 C11 LIG 1 17.815 5.300 10.034 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.681 4.344 9.490 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.950 4.736 9.065 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.342 6.076 9.145 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.472 7.032 9.670 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.858 10.062 13.611 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.883 9.437 13.847 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.461 9.408 15.240 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.580 8.703 15.544 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.019 8.632 16.714 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.213 8.087 14.513 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.800 8.031 13.222 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.599 7.299 12.339 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.409 7.646 10.946 1.00 0.00 LIG ATOM 2999 O14 LIG 1 20.819 3.778 8.587 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.603 6.475 8.745 1.00 0.00 LIG ATOM 3001 C18 LIG 1 15.951 7.771 10.540 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.519 7.482 9.432 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.121 8.493 11.550 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.866 8.908 11.150 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.651 8.639 12.794 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.914 9.941 16.007 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.122 7.552 14.766 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.846 8.639 10.788 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.855 4.985 10.427 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.382 3.302 9.438 1.00 0.00 LIG ATOM 3011 H28 LIG 1 21.601 4.282 8.299 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.631 7.435 8.898 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.798 8.060 9.780 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.488 9.365 11.927 1.00 0.00 LIG TER REMARK Energy: 42.3815 REMARK SimpleFitness: 42.3815 REMARK FullFitness: -1222.999 REMARK InterFull: -56.0915 REMARK IntraFull: 64.8756 REMARK solvFull: -1403.81 REMARK surfFull: 172.027 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1403.81 REMARK deltaGcompsolvnonpol: 172.027 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9469 REMARK deltaGligsolvnonpol: 7.87426 REMARK deltaGvdw: -56.0915 REMARK deltaGelec: 0.0 REMARK deltaG: -7.4571695 REMARK Cluster: 17 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -2.507 14.232 -12.624 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.165 13.840 -12.813 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.429 13.224 -11.799 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.035 12.972 -10.571 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.372 13.326 -10.363 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.109 13.935 -11.381 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -4.825 19.648 -12.523 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -3.795 19.081 -12.866 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.489 19.829 -12.899 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.334 19.214 -13.259 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -0.220 19.733 -13.040 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.468 18.052 -13.951 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.540 17.222 -13.880 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.379 15.927 -14.383 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.237 14.921 -13.771 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.304 12.353 -9.577 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.971 13.133 -9.137 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.660 15.385 -13.468 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.585 14.603 -13.298 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.823 16.840 -13.197 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.071 17.265 -12.782 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.727 17.626 -13.332 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.485 20.819 -12.464 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.558 17.653 -14.387 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.374 14.163 -14.547 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.677 14.039 -13.761 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.606 12.956 -11.970 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.939 12.237 -8.847 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.916 13.333 -9.270 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.139 14.210 -11.188 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.971 18.224 -12.621 1.00 0.00 LIG TER REMARK Energy: 42.3815 REMARK SimpleFitness: 42.3815 REMARK FullFitness: -1222.999 REMARK InterFull: -56.0915 REMARK IntraFull: 64.8756 REMARK solvFull: -1403.81 REMARK surfFull: 172.027 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1403.81 REMARK deltaGcompsolvnonpol: 172.027 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9469 REMARK deltaGligsolvnonpol: 7.87426 REMARK deltaGvdw: -56.0915 REMARK deltaGelec: 0.0 REMARK deltaG: -7.4571695 REMARK Cluster: 17 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -2.507 14.232 -12.624 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.165 13.840 -12.813 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.429 13.224 -11.799 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.035 12.972 -10.571 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.372 13.326 -10.363 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.109 13.935 -11.381 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -4.825 19.648 -12.523 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -3.795 19.081 -12.866 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.489 19.829 -12.899 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.334 19.214 -13.259 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -0.220 19.733 -13.040 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.468 18.052 -13.951 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.540 17.222 -13.880 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.379 15.927 -14.383 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.237 14.921 -13.771 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.304 12.353 -9.577 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.971 13.133 -9.137 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.660 15.385 -13.468 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.585 14.603 -13.298 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.823 16.840 -13.197 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.071 17.265 -12.782 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.727 17.626 -13.332 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.485 20.819 -12.464 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.558 17.653 -14.387 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.374 14.163 -14.547 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.677 14.039 -13.761 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.606 12.956 -11.970 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.939 12.237 -8.847 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.916 13.333 -9.270 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.139 14.210 -11.188 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.971 18.224 -12.621 1.00 0.00 LIG TER REMARK Energy: 42.3815 REMARK SimpleFitness: 42.3815 REMARK FullFitness: -1222.999 REMARK InterFull: -56.0915 REMARK IntraFull: 64.8756 REMARK solvFull: -1403.81 REMARK surfFull: 172.027 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1403.81 REMARK deltaGcompsolvnonpol: 172.027 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9469 REMARK deltaGligsolvnonpol: 7.87426 REMARK deltaGvdw: -56.0915 REMARK deltaGelec: 0.0 REMARK deltaG: -7.4571695 REMARK Cluster: 17 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -2.507 14.232 -12.624 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.165 13.840 -12.813 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.429 13.224 -11.799 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.035 12.972 -10.571 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.372 13.326 -10.363 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.109 13.935 -11.381 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -4.825 19.648 -12.523 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -3.795 19.081 -12.866 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.489 19.829 -12.899 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.334 19.214 -13.259 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -0.220 19.733 -13.040 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.468 18.052 -13.951 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.540 17.222 -13.880 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.379 15.927 -14.383 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.237 14.921 -13.771 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.304 12.353 -9.577 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -2.971 13.133 -9.137 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.660 15.385 -13.468 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.585 14.603 -13.298 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.823 16.840 -13.197 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -6.071 17.265 -12.782 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.727 17.626 -13.332 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.485 20.819 -12.464 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.558 17.653 -14.387 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.374 14.163 -14.547 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.677 14.039 -13.761 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.606 12.956 -11.970 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.939 12.237 -8.847 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.916 13.333 -9.270 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.139 14.210 -11.188 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.971 18.224 -12.621 1.00 0.00 LIG TER REMARK Energy: 43.267 REMARK SimpleFitness: 43.267 REMARK FullFitness: -1221.8091 REMARK InterFull: -51.6193 REMARK IntraFull: 64.2952 REMARK solvFull: -1406.55 REMARK surfFull: 172.065 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.55 REMARK deltaGcompsolvnonpol: 172.065 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7879 REMARK deltaGligsolvnonpol: 7.95523 REMARK deltaGvdw: -51.6193 REMARK deltaGelec: 0.0 REMARK deltaG: -7.215582 REMARK Cluster: 17 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -2.512 14.125 -12.586 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.161 13.743 -12.738 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.435 13.179 -11.686 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.059 12.966 -10.462 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.402 13.307 -10.292 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.130 13.860 -11.344 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.644 19.632 -12.354 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.864 18.916 -12.967 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.493 19.422 -13.328 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -0.587 18.636 -13.960 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.608 18.981 -14.069 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.057 17.483 -14.505 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.220 16.867 -14.172 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.392 15.543 -14.606 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.270 14.742 -13.759 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.339 12.389 -9.436 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.022 13.151 -9.073 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.550 15.486 -13.380 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.601 14.909 -13.138 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.369 16.936 -13.079 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.417 17.584 -12.451 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.178 17.490 -13.419 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -1.211 20.391 -12.935 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.347 16.914 -15.095 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.599 13.910 -14.388 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.657 13.903 -13.685 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.605 12.912 -11.825 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.994 12.276 -8.723 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.968 13.328 -9.235 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.171 14.114 -11.180 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.091 18.487 -12.267 1.00 0.00 LIG TER REMARK Energy: 43.267 REMARK SimpleFitness: 43.267 REMARK FullFitness: -1221.8091 REMARK InterFull: -51.6193 REMARK IntraFull: 64.2952 REMARK solvFull: -1406.55 REMARK surfFull: 172.065 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1406.55 REMARK deltaGcompsolvnonpol: 172.065 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7879 REMARK deltaGligsolvnonpol: 7.95523 REMARK deltaGvdw: -51.6193 REMARK deltaGelec: 0.0 REMARK deltaG: -7.215582 REMARK Cluster: 17 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -2.512 14.125 -12.586 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.161 13.743 -12.738 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.435 13.179 -11.686 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.059 12.966 -10.462 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.402 13.307 -10.292 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.130 13.860 -11.344 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.644 19.632 -12.354 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.864 18.916 -12.967 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.493 19.422 -13.328 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -0.587 18.636 -13.960 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.608 18.981 -14.069 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.057 17.483 -14.505 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.220 16.867 -14.172 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.392 15.543 -14.606 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.270 14.742 -13.759 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.339 12.389 -9.436 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.022 13.151 -9.073 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.550 15.486 -13.380 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.601 14.909 -13.138 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.369 16.936 -13.079 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.417 17.584 -12.451 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.178 17.490 -13.419 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -1.211 20.391 -12.935 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.347 16.914 -15.095 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.599 13.910 -14.388 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.657 13.903 -13.685 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.605 12.912 -11.825 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -0.994 12.276 -8.723 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.968 13.328 -9.235 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.171 14.114 -11.180 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -5.091 18.487 -12.267 1.00 0.00 LIG TER REMARK Energy: 43.5633 REMARK SimpleFitness: 43.5633 REMARK FullFitness: -1221.5729 REMARK InterFull: -49.7534 REMARK IntraFull: 64.0295 REMARK solvFull: -1407.96 REMARK surfFull: 172.111 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1407.96 REMARK deltaGcompsolvnonpol: 172.111 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7605 REMARK deltaGligsolvnonpol: 7.96797 REMARK deltaGvdw: -49.7534 REMARK deltaGelec: 0.0 REMARK deltaG: -7.123885 REMARK Cluster: 17 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 -2.505 14.072 -12.555 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.151 13.690 -12.685 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.435 13.151 -11.612 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.073 12.967 -10.389 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.419 13.306 -10.243 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.136 13.830 -11.317 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.337 19.557 -12.360 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.629 18.823 -13.034 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.265 19.280 -13.480 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -0.421 18.458 -14.154 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.766 18.780 -14.366 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.939 17.288 -14.612 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.118 16.733 -14.234 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.359 15.409 -14.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.253 14.672 -13.744 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.361 12.429 -9.336 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.051 13.183 -9.027 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.494 15.484 -13.374 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.569 14.965 -13.112 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.242 16.930 -13.113 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.262 17.651 -12.522 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.026 17.414 -13.469 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -0.937 20.253 -13.138 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.271 16.674 -15.205 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.625 13.833 -14.338 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.639 13.832 -13.630 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.608 12.888 -11.732 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.020 12.348 -8.623 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.995 13.354 -9.206 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.180 14.083 -11.173 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.889 18.540 -12.362 1.00 0.00 LIG TER REMARK Energy: 43.5633 REMARK SimpleFitness: 43.5633 REMARK FullFitness: -1221.5729 REMARK InterFull: -49.7534 REMARK IntraFull: 64.0295 REMARK solvFull: -1407.96 REMARK surfFull: 172.111 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1407.96 REMARK deltaGcompsolvnonpol: 172.111 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7605 REMARK deltaGligsolvnonpol: 7.96797 REMARK deltaGvdw: -49.7534 REMARK deltaGelec: 0.0 REMARK deltaG: -7.123885 REMARK Cluster: 17 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 -2.505 14.072 -12.555 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.151 13.690 -12.685 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.435 13.151 -11.612 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.073 12.967 -10.389 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.419 13.306 -10.243 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.136 13.830 -11.317 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.337 19.557 -12.360 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.629 18.823 -13.034 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.265 19.280 -13.480 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -0.421 18.458 -14.154 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.766 18.780 -14.366 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.939 17.288 -14.612 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.118 16.733 -14.234 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.359 15.409 -14.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.253 14.672 -13.744 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.361 12.429 -9.336 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.051 13.183 -9.027 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.494 15.484 -13.374 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.569 14.965 -13.112 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.242 16.930 -13.113 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.262 17.651 -12.522 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.026 17.414 -13.469 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -0.937 20.253 -13.138 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.271 16.674 -15.205 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.625 13.833 -14.338 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.639 13.832 -13.630 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.608 12.888 -11.732 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.020 12.348 -8.623 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.995 13.354 -9.206 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.180 14.083 -11.173 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.889 18.540 -12.362 1.00 0.00 LIG TER REMARK Energy: 43.5633 REMARK SimpleFitness: 43.5633 REMARK FullFitness: -1221.5729 REMARK InterFull: -49.7534 REMARK IntraFull: 64.0295 REMARK solvFull: -1407.96 REMARK surfFull: 172.111 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1407.96 REMARK deltaGcompsolvnonpol: 172.111 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7605 REMARK deltaGligsolvnonpol: 7.96797 REMARK deltaGvdw: -49.7534 REMARK deltaGelec: 0.0 REMARK deltaG: -7.123885 REMARK Cluster: 17 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 -2.505 14.072 -12.555 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -1.151 13.690 -12.685 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -0.435 13.151 -11.612 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -1.073 12.967 -10.389 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -2.419 13.306 -10.243 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -3.136 13.830 -11.317 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -3.337 19.557 -12.360 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -2.629 18.823 -13.034 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.265 19.280 -13.480 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -0.421 18.458 -14.154 1.00 0.00 LIG ATOM 2994 O5 LIG 1 0.766 18.780 -14.366 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.939 17.288 -14.612 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -2.118 16.733 -14.234 1.00 0.00 LIG ATOM 2997 O8 LIG 1 -2.359 15.409 -14.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -3.253 14.672 -13.744 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -0.361 12.429 -9.336 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -3.051 13.183 -9.027 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -4.494 15.484 -13.374 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -5.569 14.965 -13.112 1.00 0.00 LIG ATOM 3003 C20 LIG 1 -4.242 16.930 -13.113 1.00 0.00 LIG ATOM 3004 O21 LIG 1 -5.262 17.651 -12.522 1.00 0.00 LIG ATOM 3005 C22 LIG 1 -3.026 17.414 -13.469 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -0.937 20.253 -13.138 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.271 16.674 -15.205 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -3.625 13.833 -14.338 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -0.639 13.832 -13.630 1.00 0.00 LIG ATOM 3010 H27 LIG 1 0.608 12.888 -11.732 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -1.020 12.348 -8.623 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -3.995 13.354 -9.206 1.00 0.00 LIG ATOM 3013 H30 LIG 1 -4.180 14.083 -11.173 1.00 0.00 LIG ATOM 3014 H31 LIG 1 -4.889 18.540 -12.362 1.00 0.00 LIG TER REMARK Energy: 38.1622 REMARK SimpleFitness: 38.1622 REMARK FullFitness: -1222.9498 REMARK InterFull: -34.1242 REMARK IntraFull: 62.0725 REMARK solvFull: -1420.77 REMARK surfFull: 169.872 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.77 REMARK deltaGcompsolvnonpol: 169.872 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.1538 REMARK deltaGligsolvnonpol: 7.49918 REMARK deltaGvdw: -34.1242 REMARK deltaGelec: 0.0 REMARK deltaG: -6.57273 REMARK Cluster: 18 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 20.715 6.853 9.239 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.369 5.602 9.228 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.643 4.406 9.231 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.251 4.450 9.282 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.585 5.680 9.304 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.308 6.873 9.278 1.00 0.00 LIG ATOM 2990 O1 LIG 1 25.396 10.168 11.959 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.237 9.587 10.893 1.00 0.00 LIG ATOM 2992 C3 LIG 1 26.422 9.277 10.023 1.00 0.00 LIG ATOM 2993 C4 LIG 1 26.293 8.648 8.831 1.00 0.00 LIG ATOM 2994 O5 LIG 1 27.287 8.411 8.113 1.00 0.00 LIG ATOM 2995 C6 LIG 1 25.040 8.288 8.452 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.889 8.490 9.143 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.725 8.014 8.530 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.475 8.164 9.255 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.549 3.262 9.303 1.00 0.00 LIG ATOM 3000 O16 LIG 1 17.206 5.734 9.348 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.489 8.763 10.653 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.475 8.886 11.325 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.790 9.273 11.149 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.781 9.833 12.414 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.882 9.104 10.365 1.00 0.00 LIG ATOM 3006 H23 LIG 1 27.392 9.587 10.388 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.963 7.786 7.494 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.903 8.879 8.657 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.452 5.555 9.210 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.164 3.455 9.210 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.223 2.559 9.278 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.938 4.801 9.433 1.00 0.00 LIG ATOM 3013 H30 LIG 1 18.782 7.822 9.299 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.710 10.079 12.588 1.00 0.00 LIG TER REMARK Energy: 38.5806 REMARK SimpleFitness: 38.5806 REMARK FullFitness: -1220.9044 REMARK InterFull: -30.2944 REMARK IntraFull: 59.821 REMARK solvFull: -1420.25 REMARK surfFull: 169.819 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.25 REMARK deltaGcompsolvnonpol: 169.819 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.4872 REMARK deltaGligsolvnonpol: 7.44756 REMARK deltaGvdw: -30.2944 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2195315 REMARK Cluster: 18 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 20.120 7.297 9.225 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.828 7.800 8.988 1.00 0.00 LIG ATOM 2986 C12 LIG 1 17.724 6.948 8.896 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.910 5.575 9.046 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.187 5.050 9.257 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.290 5.901 9.343 1.00 0.00 LIG ATOM 2990 O1 LIG 1 25.113 10.476 11.948 1.00 0.00 LIG ATOM 2991 C2 LIG 1 24.972 9.742 10.979 1.00 0.00 LIG ATOM 2992 C3 LIG 1 26.160 9.351 10.145 1.00 0.00 LIG ATOM 2993 C4 LIG 1 26.050 8.519 9.081 1.00 0.00 LIG ATOM 2994 O5 LIG 1 27.048 8.208 8.399 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.814 8.037 8.794 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.663 8.307 9.460 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.506 7.677 8.984 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.258 8.273 9.428 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.812 4.744 8.993 1.00 0.00 LIG ATOM 3000 O16 LIG 1 19.374 3.688 9.387 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.249 8.817 10.851 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.226 8.976 11.503 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.552 9.333 11.340 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.560 9.912 12.597 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.638 9.128 10.553 1.00 0.00 LIG ATOM 3006 H23 LIG 1 27.119 9.763 10.435 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.751 7.367 7.943 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.083 9.134 8.774 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.677 8.871 8.903 1.00 0.00 LIG ATOM 3010 H27 LIG 1 16.733 7.355 8.728 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.178 3.859 9.174 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.328 3.554 9.515 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.275 5.487 9.533 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.486 10.191 12.740 1.00 0.00 LIG TER REMARK Energy: 38.6921 REMARK SimpleFitness: 38.6921 REMARK FullFitness: -1220.7119 REMARK InterFull: -29.8157 REMARK IntraFull: 59.7598 REMARK solvFull: -1420.49 REMARK surfFull: 169.834 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1420.49 REMARK deltaGcompsolvnonpol: 169.834 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.4397 REMARK deltaGligsolvnonpol: 7.44163 REMARK deltaGvdw: -29.8157 REMARK deltaGelec: 0.0 REMARK deltaG: -6.189862 REMARK Cluster: 18 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 20.180 7.298 9.239 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.880 7.796 9.026 1.00 0.00 LIG ATOM 2986 C12 LIG 1 17.781 6.936 8.932 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.978 5.562 9.052 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.262 5.044 9.244 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.359 5.901 9.333 1.00 0.00 LIG ATOM 2990 O1 LIG 1 25.181 10.523 11.902 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.039 9.773 10.946 1.00 0.00 LIG ATOM 2992 C3 LIG 1 26.222 9.385 10.104 1.00 0.00 LIG ATOM 2993 C4 LIG 1 26.108 8.550 9.044 1.00 0.00 LIG ATOM 2994 O5 LIG 1 27.100 8.248 8.350 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.871 8.061 8.768 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.726 8.318 9.449 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.568 7.678 8.989 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.320 8.276 9.432 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.887 4.723 8.986 1.00 0.00 LIG ATOM 3000 O16 LIG 1 19.462 3.683 9.351 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.318 8.832 10.851 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.298 9.000 11.506 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.624 9.357 11.328 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.636 9.956 12.575 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.705 9.149 10.536 1.00 0.00 LIG ATOM 3006 H23 LIG 1 27.178 9.812 10.380 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.805 7.396 7.914 1.00 0.00 LIG ATOM 3008 H25 LIG 1 21.142 9.130 8.770 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.720 8.866 8.960 1.00 0.00 LIG ATOM 3010 H27 LIG 1 16.785 7.338 8.782 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.264 3.835 9.129 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.419 3.560 9.469 1.00 0.00 LIG ATOM 3013 H30 LIG 1 21.348 5.490 9.505 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.561 10.245 12.705 1.00 0.00 LIG TER REMARK Energy: 39.7575 REMARK SimpleFitness: 39.7575 REMARK FullFitness: -1220.4529 REMARK InterFull: -27.217 REMARK IntraFull: 60.7121 REMARK solvFull: -1423.83 REMARK surfFull: 169.882 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1423.83 REMARK deltaGcompsolvnonpol: 169.882 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8478 REMARK deltaGligsolvnonpol: 7.42533 REMARK deltaGvdw: -27.217 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1173716 REMARK Cluster: 18 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 20.207 7.092 9.259 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.524 5.716 9.307 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.531 4.739 9.209 1.00 0.00 LIG ATOM 2987 C13 LIG 1 18.203 5.132 9.068 1.00 0.00 LIG ATOM 2988 C15 LIG 1 17.864 6.488 9.019 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.858 7.464 9.109 1.00 0.00 LIG ATOM 2990 O1 LIG 1 25.054 10.506 11.945 1.00 0.00 LIG ATOM 2991 C2 LIG 1 24.938 9.764 10.979 1.00 0.00 LIG ATOM 2992 C3 LIG 1 26.145 9.388 10.165 1.00 0.00 LIG ATOM 2993 C4 LIG 1 26.065 8.548 9.104 1.00 0.00 LIG ATOM 2994 O5 LIG 1 27.079 8.233 8.448 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.835 8.069 8.784 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.671 8.323 9.432 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.536 7.678 8.930 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.258 8.173 9.412 1.00 0.00 LIG ATOM 2999 O14 LIG 1 17.235 4.159 8.958 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.550 6.887 8.879 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.233 8.756 10.819 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.202 8.909 11.460 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.518 9.321 11.303 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.495 9.932 12.544 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.617 9.134 10.532 1.00 0.00 LIG ATOM 3006 H23 LIG 1 27.095 9.808 10.472 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.795 7.402 7.930 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.988 8.997 8.744 1.00 0.00 LIG ATOM 3009 H26 LIG 1 21.553 5.399 9.432 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.793 3.687 9.247 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.395 4.652 8.956 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.577 7.859 8.834 1.00 0.00 LIG ATOM 3013 H30 LIG 1 18.593 8.515 9.080 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.411 10.240 12.690 1.00 0.00 LIG TER REMARK Energy: 39.0388 REMARK SimpleFitness: 39.0388 REMARK FullFitness: -1219.0713 REMARK InterFull: -30.7187 REMARK IntraFull: 63.2203 REMARK solvFull: -1421.44 REMARK surfFull: 169.867 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1421.44 REMARK deltaGcompsolvnonpol: 169.867 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.1642 REMARK deltaGligsolvnonpol: 7.52605 REMARK deltaGvdw: -30.7187 REMARK deltaGelec: 0.0 REMARK deltaG: -6.232747 REMARK Cluster: 18 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 20.693 7.036 9.267 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.288 7.035 9.363 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.562 5.841 9.381 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.242 4.627 9.286 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.636 4.606 9.168 1.00 0.00 LIG ATOM 2989 C17 LIG 1 21.361 5.798 9.177 1.00 0.00 LIG ATOM 2990 O1 LIG 1 25.444 10.178 12.020 1.00 0.00 LIG ATOM 2991 C2 LIG 1 25.258 9.615 10.949 1.00 0.00 LIG ATOM 2992 C3 LIG 1 26.425 9.269 10.068 1.00 0.00 LIG ATOM 2993 C4 LIG 1 26.263 8.676 8.861 1.00 0.00 LIG ATOM 2994 O5 LIG 1 27.244 8.406 8.137 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.992 8.401 8.471 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.854 8.639 9.172 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.665 8.258 8.541 1.00 0.00 LIG ATOM 2998 C9 LIG 1 21.438 8.353 9.314 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.510 3.456 9.315 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.325 3.416 9.060 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.488 8.895 10.734 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.490 8.992 11.436 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.803 9.373 11.221 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.825 9.896 12.503 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.882 9.198 10.419 1.00 0.00 LIG ATOM 3006 H23 LIG 1 27.411 9.525 10.435 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.888 7.940 7.494 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.835 9.083 8.766 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.758 7.977 9.446 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.482 5.866 9.474 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.590 3.727 9.474 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.633 2.729 9.089 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.443 5.763 9.109 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.762 10.122 12.666 1.00 0.00 LIG TER REMARK Energy: 39.1428 REMARK SimpleFitness: 39.1428 REMARK FullFitness: -1217.8495 REMARK InterFull: -29.7497 REMARK IntraFull: 60.6891 REMARK solvFull: -1418.72 REMARK surfFull: 169.931 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1418.72 REMARK deltaGcompsolvnonpol: 169.931 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.0748 REMARK deltaGligsolvnonpol: 7.58249 REMARK deltaGvdw: -29.7497 REMARK deltaGelec: 0.0 REMARK deltaG: -6.162974 REMARK Cluster: 18 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 20.376 7.066 9.294 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.979 6.930 9.402 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.370 5.672 9.397 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.160 4.532 9.271 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.549 4.643 9.144 1.00 0.00 LIG ATOM 2989 C17 LIG 1 21.158 5.898 9.169 1.00 0.00 LIG ATOM 2990 O1 LIG 1 24.912 10.256 12.183 1.00 0.00 LIG ATOM 2991 C2 LIG 1 24.757 9.669 11.120 1.00 0.00 LIG ATOM 2992 C3 LIG 1 25.950 9.236 10.311 1.00 0.00 LIG ATOM 2993 C4 LIG 1 25.816 8.552 9.149 1.00 0.00 LIG ATOM 2994 O5 LIG 1 26.812 8.111 8.539 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.559 8.420 8.653 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.401 8.747 9.282 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.222 8.487 8.575 1.00 0.00 LIG ATOM 2998 C9 LIG 1 20.991 8.449 9.347 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.539 3.300 9.263 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.345 3.526 8.990 1.00 0.00 LIG ATOM 3001 C18 LIG 1 20.986 9.001 10.764 1.00 0.00 LIG ATOM 3002 O19 LIG 1 19.967 9.072 11.438 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.293 9.440 11.315 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.283 9.913 12.615 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.395 9.268 10.546 1.00 0.00 LIG ATOM 3006 H23 LIG 1 26.926 9.436 10.733 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.482 7.956 7.676 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.318 9.114 8.797 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.361 7.815 9.508 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.293 5.587 9.494 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.267 2.658 9.159 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.244 3.867 8.845 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.236 5.973 9.086 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.216 10.129 12.811 1.00 0.00 LIG TER REMARK Energy: 39.222 REMARK SimpleFitness: 39.222 REMARK FullFitness: -1217.6305 REMARK InterFull: -29.6871 REMARK IntraFull: 60.7196 REMARK solvFull: -1418.61 REMARK surfFull: 169.947 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1418.61 REMARK deltaGcompsolvnonpol: 169.947 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.053 REMARK deltaGligsolvnonpol: 7.57533 REMARK deltaGvdw: -29.6871 REMARK deltaGelec: 0.0 REMARK deltaG: -6.149463 REMARK Cluster: 18 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 20.350 7.041 9.279 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.951 6.910 9.379 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.339 5.654 9.383 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.127 4.510 9.268 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.518 4.616 9.149 1.00 0.00 LIG ATOM 2989 C17 LIG 1 21.130 5.870 9.170 1.00 0.00 LIG ATOM 2990 O1 LIG 1 24.830 10.289 12.188 1.00 0.00 LIG ATOM 2991 C2 LIG 1 24.697 9.684 11.133 1.00 0.00 LIG ATOM 2992 C3 LIG 1 25.905 9.241 10.353 1.00 0.00 LIG ATOM 2993 C4 LIG 1 25.795 8.529 9.206 1.00 0.00 LIG ATOM 2994 O5 LIG 1 26.803 8.076 8.624 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.547 8.380 8.691 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.377 8.722 9.289 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.212 8.445 8.565 1.00 0.00 LIG ATOM 2998 C9 LIG 1 20.966 8.425 9.313 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.504 3.281 9.264 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.311 3.496 9.003 1.00 0.00 LIG ATOM 3001 C18 LIG 1 20.934 9.011 10.716 1.00 0.00 LIG ATOM 3002 O19 LIG 1 19.901 9.098 11.367 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.228 9.465 11.281 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.189 9.985 12.562 1.00 0.00 LIG ATOM 3005 C22 LIG 1 23.346 9.273 10.540 1.00 0.00 LIG ATOM 3006 H23 LIG 1 26.873 9.455 10.789 1.00 0.00 LIG ATOM 3007 H24 LIG 1 24.489 7.891 7.725 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.306 9.077 8.732 1.00 0.00 LIG ATOM 3009 H26 LIG 1 18.334 7.797 9.469 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.262 5.572 9.472 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.231 2.638 9.169 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.213 3.834 8.874 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.209 5.942 9.091 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.116 10.222 12.765 1.00 0.00 LIG TER REMARK Energy: 44.0518 REMARK SimpleFitness: 44.0518 REMARK FullFitness: -1222.9073 REMARK InterFull: -24.1573 REMARK IntraFull: 60.1639 REMARK solvFull: -1430.23 REMARK surfFull: 171.316 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.23 REMARK deltaGcompsolvnonpol: 171.316 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5004 REMARK deltaGligsolvnonpol: 7.46858 REMARK deltaGvdw: -24.1573 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0481024 REMARK Cluster: 19 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 20.253 7.087 9.163 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.046 5.919 9.173 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.463 4.651 9.246 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.076 4.541 9.336 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.273 5.687 9.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.856 6.953 9.254 1.00 0.00 LIG ATOM 2990 O1 LIG 1 24.104 12.245 10.167 1.00 0.00 LIG ATOM 2991 C2 LIG 1 23.922 11.452 9.252 1.00 0.00 LIG ATOM 2992 C3 LIG 1 24.702 11.578 7.971 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.538 10.715 6.938 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.205 10.827 5.887 1.00 0.00 LIG ATOM 2995 C6 LIG 1 23.616 9.731 7.097 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.844 9.508 8.191 1.00 0.00 LIG ATOM 2997 O8 LIG 1 21.965 8.423 8.118 1.00 0.00 LIG ATOM 2998 C9 LIG 1 20.862 8.467 9.060 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.516 3.282 9.407 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.898 5.588 9.423 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.175 9.039 10.434 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.473 8.838 11.416 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.242 10.074 10.460 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.473 10.702 11.671 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.928 10.292 9.309 1.00 0.00 LIG ATOM 3006 H23 LIG 1 25.416 12.388 7.908 1.00 0.00 LIG ATOM 3007 H24 LIG 1 23.494 9.056 6.256 1.00 0.00 LIG ATOM 3008 H25 LIG 1 20.114 9.136 8.618 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.126 5.998 9.105 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.086 3.763 9.231 1.00 0.00 LIG ATOM 3011 H28 LIG 1 19.269 2.663 9.448 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.733 4.637 9.557 1.00 0.00 LIG ATOM 3013 H30 LIG 1 18.226 7.836 9.250 1.00 0.00 LIG ATOM 3014 H31 LIG 1 23.182 11.350 11.492 1.00 0.00 LIG TER REMARK Energy: 38.4038 REMARK SimpleFitness: 38.4038 REMARK FullFitness: -1222.3318 REMARK InterFull: -65.2237 REMARK IntraFull: 59.5899 REMARK solvFull: -1389.53 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.53 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6061 REMARK deltaGligsolvnonpol: 7.50227 REMARK deltaGvdw: -65.2237 REMARK deltaGelec: 0.0 REMARK deltaG: -7.295451 REMARK Cluster: 20 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 23.055 -2.055 30.897 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.084 -0.757 30.354 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.215 0.364 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.307 0.192 32.559 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.264 -1.093 33.113 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.137 -2.212 32.290 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.375 -6.462 26.423 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.401 -5.862 26.715 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.700 -6.195 26.032 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.848 -5.525 26.300 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.908 -5.790 25.694 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.789 -4.547 27.240 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.704 -4.194 27.974 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.895 -3.213 28.956 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.909 -3.271 30.021 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.442 1.310 33.358 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.347 -1.279 34.477 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.476 -3.448 29.548 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.504 -3.015 30.152 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.331 -4.370 28.389 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.045 -4.694 27.999 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.473 -4.754 27.762 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.671 -6.976 25.283 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.714 -4.020 27.440 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.145 -4.155 30.623 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.022 -0.626 29.279 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.248 1.355 30.741 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.466 2.064 32.743 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.427 -0.378 34.837 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.103 -3.203 32.728 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.150 -5.305 27.245 1.00 0.00 LIG TER REMARK Energy: 38.4038 REMARK SimpleFitness: 38.4038 REMARK FullFitness: -1222.3318 REMARK InterFull: -65.2237 REMARK IntraFull: 59.5899 REMARK solvFull: -1389.53 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.53 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6061 REMARK deltaGligsolvnonpol: 7.50227 REMARK deltaGvdw: -65.2237 REMARK deltaGelec: 0.0 REMARK deltaG: -7.295451 REMARK Cluster: 20 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 23.055 -2.055 30.897 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.084 -0.757 30.354 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.215 0.364 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.307 0.192 32.559 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.264 -1.093 33.113 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.137 -2.212 32.290 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.375 -6.462 26.423 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.401 -5.862 26.715 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.700 -6.195 26.032 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.848 -5.525 26.300 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.908 -5.790 25.694 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.789 -4.547 27.240 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.704 -4.194 27.974 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.895 -3.213 28.956 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.909 -3.271 30.021 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.442 1.310 33.358 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.347 -1.279 34.477 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.476 -3.448 29.548 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.504 -3.015 30.152 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.331 -4.370 28.389 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.045 -4.694 27.999 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.473 -4.754 27.762 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.671 -6.976 25.283 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.714 -4.020 27.440 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.145 -4.155 30.623 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.022 -0.626 29.279 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.248 1.355 30.741 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.466 2.064 32.743 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.427 -0.378 34.837 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.103 -3.203 32.728 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.150 -5.305 27.245 1.00 0.00 LIG TER REMARK Energy: 38.4038 REMARK SimpleFitness: 38.4038 REMARK FullFitness: -1222.3318 REMARK InterFull: -65.2237 REMARK IntraFull: 59.5899 REMARK solvFull: -1389.53 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.53 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6061 REMARK deltaGligsolvnonpol: 7.50227 REMARK deltaGvdw: -65.2237 REMARK deltaGelec: 0.0 REMARK deltaG: -7.295451 REMARK Cluster: 20 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 23.055 -2.055 30.897 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.084 -0.757 30.354 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.215 0.364 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.307 0.192 32.559 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.264 -1.093 33.113 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.137 -2.212 32.290 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.375 -6.462 26.423 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.401 -5.862 26.715 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.700 -6.195 26.032 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.848 -5.525 26.300 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.908 -5.790 25.694 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.789 -4.547 27.240 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.704 -4.194 27.974 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.895 -3.213 28.956 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.909 -3.271 30.021 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.442 1.310 33.358 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.347 -1.279 34.477 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.476 -3.448 29.548 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.504 -3.015 30.152 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.331 -4.370 28.389 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.045 -4.694 27.999 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.473 -4.754 27.762 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.671 -6.976 25.283 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.714 -4.020 27.440 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.145 -4.155 30.623 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.022 -0.626 29.279 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.248 1.355 30.741 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.466 2.064 32.743 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.427 -0.378 34.837 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.103 -3.203 32.728 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.150 -5.305 27.245 1.00 0.00 LIG TER REMARK Energy: 38.4876 REMARK SimpleFitness: 38.4876 REMARK FullFitness: -1222.3263 REMARK InterFull: -65.2809 REMARK IntraFull: 59.6326 REMARK solvFull: -1389.51 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.51 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5926 REMARK deltaGligsolvnonpol: 7.49433 REMARK deltaGvdw: -65.2809 REMARK deltaGelec: 0.0 REMARK deltaG: -7.2997117 REMARK Cluster: 20 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 22.970 -1.998 30.943 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.066 -0.709 30.388 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.174 0.420 31.205 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.175 0.264 32.591 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.065 -1.012 33.157 1.00 0.00 LIG ATOM 2989 C17 LIG 1 22.962 -2.139 32.340 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.340 -6.442 26.484 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.361 -5.835 26.777 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.663 -6.160 26.097 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.806 -5.483 26.366 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.867 -5.735 25.755 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.743 -4.516 27.317 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.652 -4.161 28.041 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.835 -3.177 29.020 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.838 -3.223 30.075 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.285 1.389 33.385 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.057 -1.183 34.526 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.410 -3.406 29.591 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.432 -2.966 30.179 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.277 -4.345 28.443 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.995 -4.686 28.058 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.424 -4.727 27.825 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.638 -6.937 25.343 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.667 -3.989 27.524 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.069 -4.101 30.689 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.070 -0.591 29.310 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.256 1.404 30.759 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.362 2.134 32.765 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.137 -0.280 34.880 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.874 -3.123 32.787 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.107 -5.306 27.312 1.00 0.00 LIG TER REMARK Energy: 38.4876 REMARK SimpleFitness: 38.4876 REMARK FullFitness: -1222.3263 REMARK InterFull: -65.2809 REMARK IntraFull: 59.6326 REMARK solvFull: -1389.51 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.51 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5926 REMARK deltaGligsolvnonpol: 7.49433 REMARK deltaGvdw: -65.2809 REMARK deltaGelec: 0.0 REMARK deltaG: -7.2997117 REMARK Cluster: 20 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 22.970 -1.998 30.943 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.066 -0.709 30.388 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.174 0.420 31.205 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.175 0.264 32.591 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.065 -1.012 33.157 1.00 0.00 LIG ATOM 2989 C17 LIG 1 22.962 -2.139 32.340 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.340 -6.442 26.484 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.361 -5.835 26.777 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.663 -6.160 26.097 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.806 -5.483 26.366 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.867 -5.735 25.755 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.743 -4.516 27.317 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.652 -4.161 28.041 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.835 -3.177 29.020 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.838 -3.223 30.075 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.285 1.389 33.385 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.057 -1.183 34.526 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.410 -3.406 29.591 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.432 -2.966 30.179 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.277 -4.345 28.443 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.995 -4.686 28.058 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.424 -4.727 27.825 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.638 -6.937 25.343 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.667 -3.989 27.524 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.069 -4.101 30.689 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.070 -0.591 29.310 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.256 1.404 30.759 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.362 2.134 32.765 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.137 -0.280 34.880 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.874 -3.123 32.787 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.107 -5.306 27.312 1.00 0.00 LIG TER REMARK Energy: 38.4876 REMARK SimpleFitness: 38.4876 REMARK FullFitness: -1222.3263 REMARK InterFull: -65.2809 REMARK IntraFull: 59.6326 REMARK solvFull: -1389.51 REMARK surfFull: 172.832 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.51 REMARK deltaGcompsolvnonpol: 172.832 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5926 REMARK deltaGligsolvnonpol: 7.49433 REMARK deltaGvdw: -65.2809 REMARK deltaGelec: 0.0 REMARK deltaG: -7.2997117 REMARK Cluster: 20 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 22.970 -1.998 30.943 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.066 -0.709 30.388 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.174 0.420 31.205 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.175 0.264 32.591 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.065 -1.012 33.157 1.00 0.00 LIG ATOM 2989 C17 LIG 1 22.962 -2.139 32.340 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.340 -6.442 26.484 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.361 -5.835 26.777 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.663 -6.160 26.097 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.806 -5.483 26.366 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.867 -5.735 25.755 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.743 -4.516 27.317 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.652 -4.161 28.041 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.835 -3.177 29.020 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.838 -3.223 30.075 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.285 1.389 33.385 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.057 -1.183 34.526 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.410 -3.406 29.591 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.432 -2.966 30.179 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.277 -4.345 28.443 1.00 0.00 LIG ATOM 3004 O21 LIG 1 19.995 -4.686 28.058 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.424 -4.727 27.825 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.638 -6.937 25.343 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.667 -3.989 27.524 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.069 -4.101 30.689 1.00 0.00 LIG ATOM 3009 H26 LIG 1 23.070 -0.591 29.310 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.256 1.404 30.759 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.362 2.134 32.765 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.137 -0.280 34.880 1.00 0.00 LIG ATOM 3013 H30 LIG 1 22.874 -3.123 32.787 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.107 -5.306 27.312 1.00 0.00 LIG TER REMARK Energy: 38.3962 REMARK SimpleFitness: 38.3962 REMARK FullFitness: -1222.1649 REMARK InterFull: -65.1195 REMARK IntraFull: 59.5696 REMARK solvFull: -1389.46 REMARK surfFull: 172.845 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.46 REMARK deltaGcompsolvnonpol: 172.845 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5908 REMARK deltaGligsolvnonpol: 7.5026 REMARK deltaGvdw: -65.1195 REMARK deltaGelec: 0.0 REMARK deltaG: -7.281043 REMARK Cluster: 20 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 23.115 -2.054 30.915 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.091 -0.757 30.371 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.218 0.368 31.191 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.360 0.198 32.568 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.373 -1.087 33.123 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.249 -2.210 32.304 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.405 -6.455 26.441 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.432 -5.859 26.732 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.726 -6.182 26.033 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.872 -5.505 26.288 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.926 -5.757 25.665 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.819 -4.534 27.237 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.742 -4.191 27.987 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.940 -3.211 28.967 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.966 -3.273 30.042 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.490 1.320 33.364 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.507 -1.272 34.484 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.529 -3.457 29.585 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.561 -3.022 30.195 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.377 -4.387 28.433 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.088 -4.736 28.076 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.513 -4.761 27.790 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.693 -6.958 25.279 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.743 -4.000 27.425 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.211 -4.156 30.643 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.990 -0.629 29.299 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.207 1.359 30.753 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.477 2.074 32.750 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.573 -0.370 34.843 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.257 -3.202 32.742 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.187 -5.353 27.325 1.00 0.00 LIG TER REMARK Energy: 38.3962 REMARK SimpleFitness: 38.3962 REMARK FullFitness: -1222.1649 REMARK InterFull: -65.1195 REMARK IntraFull: 59.5696 REMARK solvFull: -1389.46 REMARK surfFull: 172.845 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1389.46 REMARK deltaGcompsolvnonpol: 172.845 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5908 REMARK deltaGligsolvnonpol: 7.5026 REMARK deltaGvdw: -65.1195 REMARK deltaGelec: 0.0 REMARK deltaG: -7.281043 REMARK Cluster: 20 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 23.115 -2.054 30.915 1.00 0.00 LIG ATOM 2985 C11 LIG 1 23.091 -0.757 30.371 1.00 0.00 LIG ATOM 2986 C12 LIG 1 23.218 0.368 31.191 1.00 0.00 LIG ATOM 2987 C13 LIG 1 23.360 0.198 32.568 1.00 0.00 LIG ATOM 2988 C15 LIG 1 23.373 -1.087 33.123 1.00 0.00 LIG ATOM 2989 C17 LIG 1 23.249 -2.210 32.304 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.405 -6.455 26.441 1.00 0.00 LIG ATOM 2991 C2 LIG 1 22.432 -5.859 26.732 1.00 0.00 LIG ATOM 2992 C3 LIG 1 23.726 -6.182 26.033 1.00 0.00 LIG ATOM 2993 C4 LIG 1 24.872 -5.505 26.288 1.00 0.00 LIG ATOM 2994 O5 LIG 1 25.926 -5.757 25.665 1.00 0.00 LIG ATOM 2995 C6 LIG 1 24.819 -4.534 27.237 1.00 0.00 LIG ATOM 2996 C7 LIG 1 23.742 -4.191 27.987 1.00 0.00 LIG ATOM 2997 O8 LIG 1 23.940 -3.211 28.967 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.966 -3.273 30.042 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.490 1.320 33.364 1.00 0.00 LIG ATOM 3000 O16 LIG 1 23.507 -1.272 34.484 1.00 0.00 LIG ATOM 3001 C18 LIG 1 21.529 -3.457 29.585 1.00 0.00 LIG ATOM 3002 O19 LIG 1 20.561 -3.022 30.195 1.00 0.00 LIG ATOM 3003 C20 LIG 1 21.377 -4.387 28.433 1.00 0.00 LIG ATOM 3004 O21 LIG 1 20.088 -4.736 28.076 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.513 -4.761 27.790 1.00 0.00 LIG ATOM 3006 H23 LIG 1 23.693 -6.958 25.279 1.00 0.00 LIG ATOM 3007 H24 LIG 1 25.743 -4.000 27.425 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.211 -4.156 30.643 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.990 -0.629 29.299 1.00 0.00 LIG ATOM 3010 H27 LIG 1 23.207 1.359 30.753 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.477 2.074 32.750 1.00 0.00 LIG ATOM 3012 H29 LIG 1 23.573 -0.370 34.843 1.00 0.00 LIG ATOM 3013 H30 LIG 1 23.257 -3.202 32.742 1.00 0.00 LIG ATOM 3014 H31 LIG 1 20.187 -5.353 27.325 1.00 0.00 LIG TER REMARK Energy: 42.2213 REMARK SimpleFitness: 42.2213 REMARK FullFitness: -1222.0503 REMARK InterFull: -48.066 REMARK IntraFull: 61.8567 REMARK solvFull: -1408.1 REMARK surfFull: 172.259 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1408.1 REMARK deltaGcompsolvnonpol: 172.259 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.0749 REMARK deltaGligsolvnonpol: 7.47152 REMARK deltaGvdw: -48.066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831419 REMARK Cluster: 21 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 -1.136 13.488 -12.731 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.515 13.752 -12.647 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.191 13.679 -11.426 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.488 13.323 -10.276 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.118 13.053 -10.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.438 13.157 -11.551 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.435 15.478 -16.860 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.103 14.402 -16.382 1.00 0.00 LIG ATOM 2992 C3 LIG 1 3.917 13.167 -16.658 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.606 11.965 -16.114 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.333 10.965 -16.289 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.458 11.892 -15.395 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.664 12.930 -15.029 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.618 12.624 -14.152 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.445 13.610 -14.070 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.160 13.280 -9.075 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.421 12.667 -9.211 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.089 15.060 -14.348 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.846 15.987 -14.093 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.150 15.288 -15.131 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.454 16.603 -15.432 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.885 14.202 -15.479 1.00 0.00 LIG ATOM 3006 H23 LIG 1 4.800 13.291 -17.271 1.00 0.00 LIG ATOM 3007 H24 LIG 1 2.211 10.912 -15.001 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.163 13.330 -14.847 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.065 14.024 -13.541 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.253 13.894 -11.384 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.104 13.386 -9.299 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.104 12.607 -8.519 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.628 12.966 -11.583 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.266 16.561 -15.973 1.00 0.00 LIG TER REMARK Energy: 42.2213 REMARK SimpleFitness: 42.2213 REMARK FullFitness: -1222.0503 REMARK InterFull: -48.066 REMARK IntraFull: 61.8567 REMARK solvFull: -1408.1 REMARK surfFull: 172.259 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1408.1 REMARK deltaGcompsolvnonpol: 172.259 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.0749 REMARK deltaGligsolvnonpol: 7.47152 REMARK deltaGvdw: -48.066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831419 REMARK Cluster: 21 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 -1.136 13.488 -12.731 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.515 13.752 -12.647 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.191 13.679 -11.426 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.488 13.323 -10.276 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.118 13.053 -10.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.438 13.157 -11.551 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.435 15.478 -16.860 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.103 14.402 -16.382 1.00 0.00 LIG ATOM 2992 C3 LIG 1 3.917 13.167 -16.658 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.606 11.965 -16.114 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.333 10.965 -16.289 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.458 11.892 -15.395 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.664 12.930 -15.029 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.618 12.624 -14.152 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.445 13.610 -14.070 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.160 13.280 -9.075 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.421 12.667 -9.211 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.089 15.060 -14.348 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.846 15.987 -14.093 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.150 15.288 -15.131 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.454 16.603 -15.432 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.885 14.202 -15.479 1.00 0.00 LIG ATOM 3006 H23 LIG 1 4.800 13.291 -17.271 1.00 0.00 LIG ATOM 3007 H24 LIG 1 2.211 10.912 -15.001 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.163 13.330 -14.847 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.065 14.024 -13.541 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.253 13.894 -11.384 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.104 13.386 -9.299 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.104 12.607 -8.519 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.628 12.966 -11.583 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.266 16.561 -15.973 1.00 0.00 LIG TER REMARK Energy: 42.2213 REMARK SimpleFitness: 42.2213 REMARK FullFitness: -1222.0503 REMARK InterFull: -48.066 REMARK IntraFull: 61.8567 REMARK solvFull: -1408.1 REMARK surfFull: 172.259 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1408.1 REMARK deltaGcompsolvnonpol: 172.259 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.0749 REMARK deltaGligsolvnonpol: 7.47152 REMARK deltaGvdw: -48.066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831419 REMARK Cluster: 21 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 -1.136 13.488 -12.731 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.515 13.752 -12.647 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.191 13.679 -11.426 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.488 13.323 -10.276 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.118 13.053 -10.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.438 13.157 -11.551 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.435 15.478 -16.860 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.103 14.402 -16.382 1.00 0.00 LIG ATOM 2992 C3 LIG 1 3.917 13.167 -16.658 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.606 11.965 -16.114 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.333 10.965 -16.289 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.458 11.892 -15.395 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.664 12.930 -15.029 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.618 12.624 -14.152 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.445 13.610 -14.070 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.160 13.280 -9.075 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.421 12.667 -9.211 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.089 15.060 -14.348 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.846 15.987 -14.093 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.150 15.288 -15.131 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.454 16.603 -15.432 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.885 14.202 -15.479 1.00 0.00 LIG ATOM 3006 H23 LIG 1 4.800 13.291 -17.271 1.00 0.00 LIG ATOM 3007 H24 LIG 1 2.211 10.912 -15.001 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.163 13.330 -14.847 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.065 14.024 -13.541 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.253 13.894 -11.384 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.104 13.386 -9.299 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.104 12.607 -8.519 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.628 12.966 -11.583 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.266 16.561 -15.973 1.00 0.00 LIG TER REMARK Energy: 42.2213 REMARK SimpleFitness: 42.2213 REMARK FullFitness: -1222.0503 REMARK InterFull: -48.066 REMARK IntraFull: 61.8567 REMARK solvFull: -1408.1 REMARK surfFull: 172.259 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1408.1 REMARK deltaGcompsolvnonpol: 172.259 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.0749 REMARK deltaGligsolvnonpol: 7.47152 REMARK deltaGvdw: -48.066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.831419 REMARK Cluster: 21 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 -1.136 13.488 -12.731 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.515 13.752 -12.647 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.191 13.679 -11.426 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.488 13.323 -10.276 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.118 13.053 -10.338 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.438 13.157 -11.551 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.435 15.478 -16.860 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.103 14.402 -16.382 1.00 0.00 LIG ATOM 2992 C3 LIG 1 3.917 13.167 -16.658 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.606 11.965 -16.114 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.333 10.965 -16.289 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.458 11.892 -15.395 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.664 12.930 -15.029 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.618 12.624 -14.152 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.445 13.610 -14.070 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.160 13.280 -9.075 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.421 12.667 -9.211 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.089 15.060 -14.348 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.846 15.987 -14.093 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.150 15.288 -15.131 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.454 16.603 -15.432 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.885 14.202 -15.479 1.00 0.00 LIG ATOM 3006 H23 LIG 1 4.800 13.291 -17.271 1.00 0.00 LIG ATOM 3007 H24 LIG 1 2.211 10.912 -15.001 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.163 13.330 -14.847 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.065 14.024 -13.541 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.253 13.894 -11.384 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.104 13.386 -9.299 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.104 12.607 -8.519 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.628 12.966 -11.583 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.266 16.561 -15.973 1.00 0.00 LIG TER REMARK Energy: 40.9001 REMARK SimpleFitness: 40.9001 REMARK FullFitness: -1221.6874 REMARK InterFull: -52.3837 REMARK IntraFull: 62.9953 REMARK solvFull: -1404.35 REMARK surfFull: 172.051 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.35 REMARK deltaGcompsolvnonpol: 172.051 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.5803 REMARK deltaGligsolvnonpol: 7.6951 REMARK deltaGvdw: -52.3837 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0202713 REMARK Cluster: 21 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 -1.330 13.737 -13.004 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.692 14.003 -12.779 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.268 13.805 -11.522 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.478 13.329 -10.476 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.121 13.054 -10.682 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.542 13.270 -11.934 1.00 0.00 LIG ATOM 2990 O1 LIG 1 4.135 15.578 -14.707 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.507 14.548 -14.908 1.00 0.00 LIG ATOM 2992 C3 LIG 1 4.229 13.281 -15.274 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.583 12.097 -15.401 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.208 11.035 -15.598 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.227 12.124 -15.319 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.456 13.181 -14.959 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.092 12.913 -14.796 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.748 14.017 -14.368 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.054 13.165 -9.234 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.346 12.539 -9.662 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.202 15.428 -14.428 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.916 16.409 -14.272 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.272 15.554 -14.529 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.789 16.824 -14.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.987 14.430 -14.781 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.307 13.340 -15.358 1.00 0.00 LIG ATOM 3007 H24 LIG 1 1.729 11.171 -15.463 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.571 14.016 -15.089 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.306 14.380 -13.589 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.319 14.023 -11.371 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.010 13.310 -9.370 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -0.975 12.420 -8.927 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.513 13.071 -12.080 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.756 16.723 -14.459 1.00 0.00 LIG TER REMARK Energy: 40.9001 REMARK SimpleFitness: 40.9001 REMARK FullFitness: -1221.6874 REMARK InterFull: -52.3837 REMARK IntraFull: 62.9953 REMARK solvFull: -1404.35 REMARK surfFull: 172.051 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.35 REMARK deltaGcompsolvnonpol: 172.051 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.5803 REMARK deltaGligsolvnonpol: 7.6951 REMARK deltaGvdw: -52.3837 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0202713 REMARK Cluster: 21 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 -1.330 13.737 -13.004 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.692 14.003 -12.779 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.268 13.805 -11.522 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.478 13.329 -10.476 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.121 13.054 -10.682 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.542 13.270 -11.934 1.00 0.00 LIG ATOM 2990 O1 LIG 1 4.135 15.578 -14.707 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.507 14.548 -14.908 1.00 0.00 LIG ATOM 2992 C3 LIG 1 4.229 13.281 -15.274 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.583 12.097 -15.401 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.208 11.035 -15.598 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.227 12.124 -15.319 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.456 13.181 -14.959 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.092 12.913 -14.796 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.748 14.017 -14.368 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.054 13.165 -9.234 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.346 12.539 -9.662 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.202 15.428 -14.428 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.916 16.409 -14.272 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.272 15.554 -14.529 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.789 16.824 -14.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.987 14.430 -14.781 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.307 13.340 -15.358 1.00 0.00 LIG ATOM 3007 H24 LIG 1 1.729 11.171 -15.463 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.571 14.016 -15.089 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.306 14.380 -13.589 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.319 14.023 -11.371 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.010 13.310 -9.370 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -0.975 12.420 -8.927 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.513 13.071 -12.080 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.756 16.723 -14.459 1.00 0.00 LIG TER REMARK Energy: 40.9001 REMARK SimpleFitness: 40.9001 REMARK FullFitness: -1221.6874 REMARK InterFull: -52.3837 REMARK IntraFull: 62.9953 REMARK solvFull: -1404.35 REMARK surfFull: 172.051 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.35 REMARK deltaGcompsolvnonpol: 172.051 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.5803 REMARK deltaGligsolvnonpol: 7.6951 REMARK deltaGvdw: -52.3837 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0202713 REMARK Cluster: 21 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 -1.330 13.737 -13.004 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.692 14.003 -12.779 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.268 13.805 -11.522 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.478 13.329 -10.476 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.121 13.054 -10.682 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.542 13.270 -11.934 1.00 0.00 LIG ATOM 2990 O1 LIG 1 4.135 15.578 -14.707 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.507 14.548 -14.908 1.00 0.00 LIG ATOM 2992 C3 LIG 1 4.229 13.281 -15.274 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.583 12.097 -15.401 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.208 11.035 -15.598 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.227 12.124 -15.319 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.456 13.181 -14.959 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.092 12.913 -14.796 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.748 14.017 -14.368 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.054 13.165 -9.234 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.346 12.539 -9.662 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.202 15.428 -14.428 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.916 16.409 -14.272 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.272 15.554 -14.529 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.789 16.824 -14.355 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.987 14.430 -14.781 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.307 13.340 -15.358 1.00 0.00 LIG ATOM 3007 H24 LIG 1 1.729 11.171 -15.463 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.571 14.016 -15.089 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.306 14.380 -13.589 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.319 14.023 -11.371 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.010 13.310 -9.370 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -0.975 12.420 -8.927 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.513 13.071 -12.080 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.756 16.723 -14.459 1.00 0.00 LIG TER REMARK Energy: 41.427 REMARK SimpleFitness: 41.427 REMARK FullFitness: -1221.66 REMARK InterFull: -52.0102 REMARK IntraFull: 63.1021 REMARK solvFull: -1404.88 REMARK surfFull: 172.128 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.88 REMARK deltaGcompsolvnonpol: 172.128 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.4879 REMARK deltaGligsolvnonpol: 7.61666 REMARK deltaGvdw: -52.0102 REMARK deltaGelec: 0.0 REMARK deltaG: -7.008325 REMARK Cluster: 21 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 -1.299 13.653 -12.921 1.00 0.00 LIG ATOM 2985 C11 LIG 1 -2.672 13.897 -12.747 1.00 0.00 LIG ATOM 2986 C12 LIG 1 -3.281 13.742 -11.499 1.00 0.00 LIG ATOM 2987 C13 LIG 1 -2.512 13.330 -10.412 1.00 0.00 LIG ATOM 2988 C15 LIG 1 -1.144 13.076 -10.565 1.00 0.00 LIG ATOM 2989 C17 LIG 1 -0.531 13.256 -11.807 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.998 15.786 -15.302 1.00 0.00 LIG ATOM 2991 C2 LIG 1 3.460 14.687 -15.268 1.00 0.00 LIG ATOM 2992 C3 LIG 1 4.268 13.442 -15.514 1.00 0.00 LIG ATOM 2993 C4 LIG 1 3.722 12.206 -15.416 1.00 0.00 LIG ATOM 2994 O5 LIG 1 4.423 11.176 -15.488 1.00 0.00 LIG ATOM 2995 C6 LIG 1 2.373 12.141 -15.268 1.00 0.00 LIG ATOM 2996 C7 LIG 1 1.547 13.168 -14.944 1.00 0.00 LIG ATOM 2997 O8 LIG 1 0.242 12.810 -14.588 1.00 0.00 LIG ATOM 2998 C9 LIG 1 -0.681 13.886 -14.278 1.00 0.00 LIG ATOM 2999 O14 LIG 1 -3.118 13.214 -9.179 1.00 0.00 LIG ATOM 3000 O16 LIG 1 -0.388 12.632 -9.500 1.00 0.00 LIG ATOM 3001 C18 LIG 1 -0.230 15.327 -14.403 1.00 0.00 LIG ATOM 3002 O19 LIG 1 -0.991 16.266 -14.210 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.200 15.551 -14.720 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.621 16.869 -14.723 1.00 0.00 LIG ATOM 3005 C22 LIG 1 1.976 14.467 -14.966 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.330 13.573 -15.685 1.00 0.00 LIG ATOM 3007 H24 LIG 1 1.952 11.141 -15.252 1.00 0.00 LIG ATOM 3008 H25 LIG 1 -1.470 13.782 -15.029 1.00 0.00 LIG ATOM 3009 H26 LIG 1 -3.271 14.228 -13.589 1.00 0.00 LIG ATOM 3010 H27 LIG 1 -4.340 13.943 -11.386 1.00 0.00 LIG ATOM 3011 H28 LIG 1 -4.072 13.336 -9.344 1.00 0.00 LIG ATOM 3012 H29 LIG 1 -1.033 12.543 -8.774 1.00 0.00 LIG ATOM 3013 H30 LIG 1 0.534 13.085 -11.912 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.572 16.836 -14.948 1.00 0.00 LIG TER REMARK Energy: 42.6092 REMARK SimpleFitness: 42.6092 REMARK FullFitness: -1222.007 REMARK InterFull: -37.718 REMARK IntraFull: 59.3401 REMARK solvFull: -1414.99 REMARK surfFull: 171.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.99 REMARK deltaGcompsolvnonpol: 171.361 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8309 REMARK deltaGligsolvnonpol: 7.50077 REMARK deltaGvdw: -37.718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438019 REMARK Cluster: 22 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 42.992 8.212 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.670 8.146 17.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.592 8.400 17.047 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.832 8.733 15.718 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.142 8.792 15.228 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.220 8.520 16.072 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.050 6.047 20.835 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.112 20.305 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.579 8.350 20.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.270 9.551 20.030 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.932 10.577 20.297 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.206 9.592 19.186 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.352 8.573 18.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.200 8.881 18.178 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.125 7.924 18.378 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.754 9.015 14.907 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.395 9.137 13.915 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.567 6.473 18.302 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.844 5.561 17.923 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.863 6.211 18.983 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.225 4.891 19.170 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.590 7.298 19.351 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.411 8.248 21.263 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.963 10.566 18.777 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.752 8.077 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.478 7.902 18.938 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.576 8.361 17.423 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.154 9.208 14.039 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.363 9.113 13.818 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.235 8.567 15.693 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.063 4.922 19.671 1.00 0.00 LIG TER REMARK Energy: 42.6092 REMARK SimpleFitness: 42.6092 REMARK FullFitness: -1222.007 REMARK InterFull: -37.718 REMARK IntraFull: 59.3401 REMARK solvFull: -1414.99 REMARK surfFull: 171.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.99 REMARK deltaGcompsolvnonpol: 171.361 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8309 REMARK deltaGligsolvnonpol: 7.50077 REMARK deltaGvdw: -37.718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438019 REMARK Cluster: 22 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 42.992 8.212 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.670 8.146 17.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.592 8.400 17.047 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.832 8.733 15.718 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.142 8.792 15.228 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.220 8.520 16.072 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.050 6.047 20.835 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.112 20.305 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.579 8.350 20.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.270 9.551 20.030 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.932 10.577 20.297 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.206 9.592 19.186 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.352 8.573 18.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.200 8.881 18.178 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.125 7.924 18.378 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.754 9.015 14.907 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.395 9.137 13.915 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.567 6.473 18.302 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.844 5.561 17.923 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.863 6.211 18.983 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.225 4.891 19.170 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.590 7.298 19.351 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.411 8.248 21.263 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.963 10.566 18.777 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.752 8.077 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.478 7.902 18.938 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.576 8.361 17.423 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.154 9.208 14.039 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.363 9.113 13.818 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.235 8.567 15.693 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.063 4.922 19.671 1.00 0.00 LIG TER REMARK Energy: 42.6092 REMARK SimpleFitness: 42.6092 REMARK FullFitness: -1222.007 REMARK InterFull: -37.718 REMARK IntraFull: 59.3401 REMARK solvFull: -1414.99 REMARK surfFull: 171.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.99 REMARK deltaGcompsolvnonpol: 171.361 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8309 REMARK deltaGligsolvnonpol: 7.50077 REMARK deltaGvdw: -37.718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438019 REMARK Cluster: 22 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 42.992 8.212 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.670 8.146 17.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.592 8.400 17.047 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.832 8.733 15.718 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.142 8.792 15.228 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.220 8.520 16.072 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.050 6.047 20.835 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.112 20.305 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.579 8.350 20.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.270 9.551 20.030 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.932 10.577 20.297 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.206 9.592 19.186 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.352 8.573 18.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.200 8.881 18.178 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.125 7.924 18.378 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.754 9.015 14.907 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.395 9.137 13.915 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.567 6.473 18.302 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.844 5.561 17.923 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.863 6.211 18.983 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.225 4.891 19.170 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.590 7.298 19.351 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.411 8.248 21.263 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.963 10.566 18.777 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.752 8.077 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.478 7.902 18.938 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.576 8.361 17.423 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.154 9.208 14.039 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.363 9.113 13.818 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.235 8.567 15.693 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.063 4.922 19.671 1.00 0.00 LIG TER REMARK Energy: 42.6092 REMARK SimpleFitness: 42.6092 REMARK FullFitness: -1222.007 REMARK InterFull: -37.718 REMARK IntraFull: 59.3401 REMARK solvFull: -1414.99 REMARK surfFull: 171.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.99 REMARK deltaGcompsolvnonpol: 171.361 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8309 REMARK deltaGligsolvnonpol: 7.50077 REMARK deltaGvdw: -37.718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438019 REMARK Cluster: 22 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 42.992 8.212 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.670 8.146 17.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.592 8.400 17.047 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.832 8.733 15.718 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.142 8.792 15.228 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.220 8.520 16.072 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.050 6.047 20.835 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.112 20.305 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.579 8.350 20.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.270 9.551 20.030 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.932 10.577 20.297 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.206 9.592 19.186 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.352 8.573 18.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.200 8.881 18.178 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.125 7.924 18.378 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.754 9.015 14.907 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.395 9.137 13.915 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.567 6.473 18.302 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.844 5.561 17.923 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.863 6.211 18.983 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.225 4.891 19.170 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.590 7.298 19.351 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.411 8.248 21.263 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.963 10.566 18.777 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.752 8.077 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.478 7.902 18.938 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.576 8.361 17.423 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.154 9.208 14.039 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.363 9.113 13.818 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.235 8.567 15.693 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.063 4.922 19.671 1.00 0.00 LIG TER REMARK Energy: 42.6092 REMARK SimpleFitness: 42.6092 REMARK FullFitness: -1222.007 REMARK InterFull: -37.718 REMARK IntraFull: 59.3401 REMARK solvFull: -1414.99 REMARK surfFull: 171.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.99 REMARK deltaGcompsolvnonpol: 171.361 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8309 REMARK deltaGligsolvnonpol: 7.50077 REMARK deltaGvdw: -37.718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438019 REMARK Cluster: 22 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 42.992 8.212 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.670 8.146 17.899 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.592 8.400 17.047 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.832 8.733 15.718 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.142 8.792 15.228 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.220 8.520 16.072 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.050 6.047 20.835 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.112 20.305 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.579 8.350 20.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.270 9.551 20.030 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.932 10.577 20.297 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.206 9.592 19.186 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.352 8.573 18.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.200 8.881 18.178 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.125 7.924 18.378 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.754 9.015 14.907 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.395 9.137 13.915 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.567 6.473 18.302 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.844 5.561 17.923 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.863 6.211 18.983 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.225 4.891 19.170 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.590 7.298 19.351 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.411 8.248 21.263 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.963 10.566 18.777 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.752 8.077 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.478 7.902 18.938 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.576 8.361 17.423 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.154 9.208 14.039 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.363 9.113 13.818 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.235 8.567 15.693 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.063 4.922 19.671 1.00 0.00 LIG TER REMARK Energy: 42.6248 REMARK SimpleFitness: 42.6248 REMARK FullFitness: -1221.9817 REMARK InterFull: -37.6199 REMARK IntraFull: 59.3472 REMARK solvFull: -1415.08 REMARK surfFull: 171.371 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1415.08 REMARK deltaGcompsolvnonpol: 171.371 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8285 REMARK deltaGligsolvnonpol: 7.50213 REMARK deltaGvdw: -37.6199 REMARK deltaGelec: 0.0 REMARK deltaG: -6.433573 REMARK Cluster: 22 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 43.004 8.191 17.427 1.00 0.00 LIG ATOM 2985 C11 LIG 1 41.682 8.138 17.901 1.00 0.00 LIG ATOM 2986 C12 LIG 1 40.605 8.403 17.051 1.00 0.00 LIG ATOM 2987 C13 LIG 1 40.847 8.737 15.722 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.157 8.785 15.231 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.233 8.499 16.073 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.045 5.983 20.833 1.00 0.00 LIG ATOM 2991 C2 LIG 1 47.766 7.052 20.309 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.581 8.286 20.594 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.281 9.490 20.048 1.00 0.00 LIG ATOM 2994 O5 LIG 1 48.947 10.512 20.321 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.223 9.539 19.197 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.364 8.526 18.920 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.215 8.843 18.182 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.135 7.892 18.377 1.00 0.00 LIG ATOM 2999 O14 LIG 1 39.771 9.034 14.913 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.412 9.130 13.918 1.00 0.00 LIG ATOM 3001 C18 LIG 1 44.570 6.439 18.293 1.00 0.00 LIG ATOM 3002 O19 LIG 1 43.843 5.532 17.908 1.00 0.00 LIG ATOM 3003 C20 LIG 1 45.864 6.167 18.976 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.217 4.844 19.159 1.00 0.00 LIG ATOM 3005 C22 LIG 1 46.594 7.248 19.352 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.408 8.178 21.285 1.00 0.00 LIG ATOM 3007 H24 LIG 1 46.989 10.515 18.788 1.00 0.00 LIG ATOM 3008 H25 LIG 1 43.763 8.042 19.397 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.489 7.895 18.940 1.00 0.00 LIG ATOM 3010 H27 LIG 1 39.590 8.374 17.429 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.172 9.227 14.047 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.380 9.099 13.821 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.248 8.536 15.692 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.054 4.867 19.663 1.00 0.00 LIG TER REMARK Energy: 42.8506 REMARK SimpleFitness: 42.8506 REMARK FullFitness: -1221.5024 REMARK InterFull: -37.2266 REMARK IntraFull: 59.1901 REMARK solvFull: -1414.96 REMARK surfFull: 171.494 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.96 REMARK deltaGcompsolvnonpol: 171.494 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9276 REMARK deltaGligsolvnonpol: 7.52337 REMARK deltaGvdw: -37.2266 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3733315 REMARK Cluster: 22 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 43.412 7.944 17.675 1.00 0.00 LIG ATOM 2985 C11 LIG 1 42.094 8.089 18.139 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.029 8.210 17.244 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.280 8.175 15.875 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.586 8.017 15.396 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.651 7.898 16.289 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.608 6.535 21.265 1.00 0.00 LIG ATOM 2991 C2 LIG 1 48.221 7.523 20.655 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.896 8.856 20.842 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.469 9.976 20.208 1.00 0.00 LIG ATOM 2994 O5 LIG 1 49.003 11.086 20.419 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.437 9.837 19.335 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.699 8.717 19.130 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.536 8.850 18.360 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.540 7.838 18.665 1.00 0.00 LIG ATOM 2999 O14 LIG 1 40.217 8.311 15.010 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.852 7.988 14.042 1.00 0.00 LIG ATOM 3001 C18 LIG 1 45.090 6.425 18.748 1.00 0.00 LIG ATOM 3002 O19 LIG 1 44.432 5.426 18.486 1.00 0.00 LIG ATOM 3003 C20 LIG 1 46.414 6.340 19.424 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.891 5.079 19.725 1.00 0.00 LIG ATOM 3005 C22 LIG 1 47.045 7.514 19.683 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.717 8.894 21.547 1.00 0.00 LIG ATOM 3007 H24 LIG 1 47.103 10.747 18.849 1.00 0.00 LIG ATOM 3008 H25 LIG 1 44.141 8.067 19.660 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.894 8.116 19.204 1.00 0.00 LIG ATOM 3010 H27 LIG 1 40.017 8.337 17.612 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.622 8.270 14.122 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.820 7.927 13.966 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.665 7.784 15.921 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.725 5.228 20.212 1.00 0.00 LIG TER REMARK Energy: 42.8506 REMARK SimpleFitness: 42.8506 REMARK FullFitness: -1221.5024 REMARK InterFull: -37.2266 REMARK IntraFull: 59.1901 REMARK solvFull: -1414.96 REMARK surfFull: 171.494 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1414.96 REMARK deltaGcompsolvnonpol: 171.494 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9276 REMARK deltaGligsolvnonpol: 7.52337 REMARK deltaGvdw: -37.2266 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3733315 REMARK Cluster: 22 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 43.412 7.944 17.675 1.00 0.00 LIG ATOM 2985 C11 LIG 1 42.094 8.089 18.139 1.00 0.00 LIG ATOM 2986 C12 LIG 1 41.029 8.210 17.244 1.00 0.00 LIG ATOM 2987 C13 LIG 1 41.280 8.175 15.875 1.00 0.00 LIG ATOM 2988 C15 LIG 1 42.586 8.017 15.396 1.00 0.00 LIG ATOM 2989 C17 LIG 1 43.651 7.898 16.289 1.00 0.00 LIG ATOM 2990 O1 LIG 1 48.608 6.535 21.265 1.00 0.00 LIG ATOM 2991 C2 LIG 1 48.221 7.523 20.655 1.00 0.00 LIG ATOM 2992 C3 LIG 1 48.896 8.856 20.842 1.00 0.00 LIG ATOM 2993 C4 LIG 1 48.469 9.976 20.208 1.00 0.00 LIG ATOM 2994 O5 LIG 1 49.003 11.086 20.419 1.00 0.00 LIG ATOM 2995 C6 LIG 1 47.437 9.837 19.335 1.00 0.00 LIG ATOM 2996 C7 LIG 1 46.699 8.717 19.130 1.00 0.00 LIG ATOM 2997 O8 LIG 1 45.536 8.850 18.360 1.00 0.00 LIG ATOM 2998 C9 LIG 1 44.540 7.838 18.665 1.00 0.00 LIG ATOM 2999 O14 LIG 1 40.217 8.311 15.010 1.00 0.00 LIG ATOM 3000 O16 LIG 1 42.852 7.988 14.042 1.00 0.00 LIG ATOM 3001 C18 LIG 1 45.090 6.425 18.748 1.00 0.00 LIG ATOM 3002 O19 LIG 1 44.432 5.426 18.486 1.00 0.00 LIG ATOM 3003 C20 LIG 1 46.414 6.340 19.424 1.00 0.00 LIG ATOM 3004 O21 LIG 1 46.891 5.079 19.725 1.00 0.00 LIG ATOM 3005 C22 LIG 1 47.045 7.514 19.683 1.00 0.00 LIG ATOM 3006 H23 LIG 1 49.717 8.894 21.547 1.00 0.00 LIG ATOM 3007 H24 LIG 1 47.103 10.747 18.849 1.00 0.00 LIG ATOM 3008 H25 LIG 1 44.141 8.067 19.660 1.00 0.00 LIG ATOM 3009 H26 LIG 1 41.894 8.116 19.204 1.00 0.00 LIG ATOM 3010 H27 LIG 1 40.017 8.337 17.612 1.00 0.00 LIG ATOM 3011 H28 LIG 1 40.622 8.270 14.122 1.00 0.00 LIG ATOM 3012 H29 LIG 1 43.820 7.927 13.966 1.00 0.00 LIG ATOM 3013 H30 LIG 1 44.665 7.784 15.921 1.00 0.00 LIG ATOM 3014 H31 LIG 1 47.725 5.228 20.212 1.00 0.00 LIG TER REMARK Energy: 37.6014 REMARK SimpleFitness: 37.6014 REMARK FullFitness: -1221.9346 REMARK InterFull: -51.8728 REMARK IntraFull: 63.6773 REMARK solvFull: -1404.38 REMARK surfFull: 170.641 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.38 REMARK deltaGcompsolvnonpol: 170.641 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2126 REMARK deltaGligsolvnonpol: 7.50949 REMARK deltaGvdw: -51.8728 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1121073 REMARK Cluster: 23 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 31.918 7.788 30.743 1.00 0.00 LIG ATOM 2985 C11 LIG 1 31.988 9.191 30.843 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.850 9.948 31.135 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.632 9.299 31.340 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.545 7.905 31.233 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.681 7.152 30.935 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.644 5.621 28.514 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.178 5.870 29.616 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.061 5.855 30.834 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.647 6.385 32.008 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.455 6.628 32.930 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.309 6.577 32.152 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.404 6.643 31.143 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.143 7.174 31.460 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.134 6.954 30.440 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.523 10.054 31.658 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.347 7.247 31.427 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.641 7.155 29.025 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.085 7.822 28.164 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.926 6.460 28.776 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.208 6.105 27.469 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.727 6.282 29.859 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.097 5.582 30.685 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.983 6.907 33.132 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.843 5.901 30.508 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.935 9.694 30.696 1.00 0.00 LIG ATOM 3010 H27 LIG 1 30.917 11.028 31.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.808 9.399 31.753 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.553 6.304 31.311 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.613 6.072 30.860 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.102 5.711 27.492 1.00 0.00 LIG TER REMARK Energy: 37.6014 REMARK SimpleFitness: 37.6014 REMARK FullFitness: -1221.9346 REMARK InterFull: -51.8728 REMARK IntraFull: 63.6773 REMARK solvFull: -1404.38 REMARK surfFull: 170.641 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.38 REMARK deltaGcompsolvnonpol: 170.641 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2126 REMARK deltaGligsolvnonpol: 7.50949 REMARK deltaGvdw: -51.8728 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1121073 REMARK Cluster: 23 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 31.918 7.788 30.743 1.00 0.00 LIG ATOM 2985 C11 LIG 1 31.988 9.191 30.843 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.850 9.948 31.135 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.632 9.299 31.340 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.545 7.905 31.233 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.681 7.152 30.935 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.644 5.621 28.514 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.178 5.870 29.616 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.061 5.855 30.834 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.647 6.385 32.008 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.455 6.628 32.930 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.309 6.577 32.152 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.404 6.643 31.143 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.143 7.174 31.460 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.134 6.954 30.440 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.523 10.054 31.658 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.347 7.247 31.427 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.641 7.155 29.025 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.085 7.822 28.164 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.926 6.460 28.776 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.208 6.105 27.469 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.727 6.282 29.859 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.097 5.582 30.685 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.983 6.907 33.132 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.843 5.901 30.508 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.935 9.694 30.696 1.00 0.00 LIG ATOM 3010 H27 LIG 1 30.917 11.028 31.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.808 9.399 31.753 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.553 6.304 31.311 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.613 6.072 30.860 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.102 5.711 27.492 1.00 0.00 LIG TER REMARK Energy: 37.5683 REMARK SimpleFitness: 37.5683 REMARK FullFitness: -1221.8687 REMARK InterFull: -51.6687 REMARK IntraFull: 63.6481 REMARK solvFull: -1404.48 REMARK surfFull: 170.632 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.48 REMARK deltaGcompsolvnonpol: 170.632 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.223 REMARK deltaGligsolvnonpol: 7.50773 REMARK deltaGvdw: -51.6687 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0989666 REMARK Cluster: 23 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 31.902 7.831 30.705 1.00 0.00 LIG ATOM 2985 C11 LIG 1 31.985 9.234 30.783 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.856 10.005 31.074 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.635 9.371 31.298 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.534 7.977 31.211 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.660 7.209 30.913 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.628 5.627 28.506 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.157 5.881 29.606 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.036 5.872 30.826 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.615 6.395 32.002 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.416 6.624 32.933 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.280 6.607 32.133 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.378 6.664 31.120 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.119 7.204 31.430 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.111 6.982 30.410 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.537 10.143 31.618 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.331 7.334 31.426 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.623 7.167 28.995 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.078 7.841 28.132 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.906 6.466 28.754 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.194 6.108 27.449 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.705 6.295 29.840 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.072 5.599 30.683 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.951 6.953 33.107 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.812 5.932 30.489 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.935 9.726 30.620 1.00 0.00 LIG ATOM 3010 H27 LIG 1 30.933 11.086 31.129 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.816 9.498 31.730 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.523 6.387 31.320 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.582 6.129 30.852 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.089 5.716 27.477 1.00 0.00 LIG TER REMARK Energy: 37.5683 REMARK SimpleFitness: 37.5683 REMARK FullFitness: -1221.8687 REMARK InterFull: -51.6687 REMARK IntraFull: 63.6481 REMARK solvFull: -1404.48 REMARK surfFull: 170.632 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.48 REMARK deltaGcompsolvnonpol: 170.632 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.223 REMARK deltaGligsolvnonpol: 7.50773 REMARK deltaGvdw: -51.6687 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0989666 REMARK Cluster: 23 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 31.902 7.831 30.705 1.00 0.00 LIG ATOM 2985 C11 LIG 1 31.985 9.234 30.783 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.856 10.005 31.074 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.635 9.371 31.298 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.534 7.977 31.211 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.660 7.209 30.913 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.628 5.627 28.506 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.157 5.881 29.606 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.036 5.872 30.826 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.615 6.395 32.002 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.416 6.624 32.933 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.280 6.607 32.133 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.378 6.664 31.120 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.119 7.204 31.430 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.111 6.982 30.410 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.537 10.143 31.618 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.331 7.334 31.426 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.623 7.167 28.995 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.078 7.841 28.132 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.906 6.466 28.754 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.194 6.108 27.449 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.705 6.295 29.840 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.072 5.599 30.683 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.951 6.953 33.107 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.812 5.932 30.489 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.935 9.726 30.620 1.00 0.00 LIG ATOM 3010 H27 LIG 1 30.933 11.086 31.129 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.816 9.498 31.730 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.523 6.387 31.320 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.582 6.129 30.852 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.089 5.716 27.477 1.00 0.00 LIG TER REMARK Energy: 37.4091 REMARK SimpleFitness: 37.4091 REMARK FullFitness: -1221.4496 REMARK InterFull: -50.9834 REMARK IntraFull: 63.5388 REMARK solvFull: -1404.58 REMARK surfFull: 170.575 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.58 REMARK deltaGcompsolvnonpol: 170.575 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2078 REMARK deltaGligsolvnonpol: 7.5062 REMARK deltaGvdw: -50.9834 REMARK deltaGelec: 0.0 REMARK deltaG: -7.046434 REMARK Cluster: 23 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 31.915 7.913 30.714 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.061 9.301 30.900 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.956 10.109 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.693 9.527 31.278 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.529 8.150 31.082 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.633 7.345 30.795 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.591 5.630 28.480 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.130 5.885 29.584 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.017 5.867 30.798 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.606 6.383 31.980 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.414 6.608 32.906 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.272 6.593 32.122 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.364 6.663 31.116 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.112 7.211 31.439 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.097 7.027 30.418 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.615 10.333 31.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.284 7.560 31.175 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.605 7.205 29.002 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.057 7.876 28.139 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.875 6.483 28.752 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.146 6.117 27.446 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.681 6.301 29.831 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.052 5.593 30.647 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.952 6.933 33.101 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.764 5.986 30.494 1.00 0.00 LIG ATOM 3009 H26 LIG 1 33.043 9.751 30.835 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.081 11.177 31.319 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.856 9.722 31.598 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.432 6.616 30.993 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.505 6.279 30.645 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.035 5.710 27.468 1.00 0.00 LIG TER REMARK Energy: 37.4091 REMARK SimpleFitness: 37.4091 REMARK FullFitness: -1221.4496 REMARK InterFull: -50.9834 REMARK IntraFull: 63.5388 REMARK solvFull: -1404.58 REMARK surfFull: 170.575 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.58 REMARK deltaGcompsolvnonpol: 170.575 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2078 REMARK deltaGligsolvnonpol: 7.5062 REMARK deltaGvdw: -50.9834 REMARK deltaGelec: 0.0 REMARK deltaG: -7.046434 REMARK Cluster: 23 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 31.915 7.913 30.714 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.061 9.301 30.900 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.956 10.109 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.693 9.527 31.278 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.529 8.150 31.082 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.633 7.345 30.795 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.591 5.630 28.480 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.130 5.885 29.584 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.017 5.867 30.798 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.606 6.383 31.980 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.414 6.608 32.906 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.272 6.593 32.122 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.364 6.663 31.116 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.112 7.211 31.439 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.097 7.027 30.418 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.615 10.333 31.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.284 7.560 31.175 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.605 7.205 29.002 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.057 7.876 28.139 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.875 6.483 28.752 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.146 6.117 27.446 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.681 6.301 29.831 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.052 5.593 30.647 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.952 6.933 33.101 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.764 5.986 30.494 1.00 0.00 LIG ATOM 3009 H26 LIG 1 33.043 9.751 30.835 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.081 11.177 31.319 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.856 9.722 31.598 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.432 6.616 30.993 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.505 6.279 30.645 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.035 5.710 27.468 1.00 0.00 LIG TER REMARK Energy: 37.4091 REMARK SimpleFitness: 37.4091 REMARK FullFitness: -1221.4496 REMARK InterFull: -50.9834 REMARK IntraFull: 63.5388 REMARK solvFull: -1404.58 REMARK surfFull: 170.575 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.58 REMARK deltaGcompsolvnonpol: 170.575 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2078 REMARK deltaGligsolvnonpol: 7.5062 REMARK deltaGvdw: -50.9834 REMARK deltaGelec: 0.0 REMARK deltaG: -7.046434 REMARK Cluster: 23 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 31.915 7.913 30.714 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.061 9.301 30.900 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.956 10.109 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.693 9.527 31.278 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.529 8.150 31.082 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.633 7.345 30.795 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.591 5.630 28.480 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.130 5.885 29.584 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.017 5.867 30.798 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.606 6.383 31.980 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.414 6.608 32.906 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.272 6.593 32.122 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.364 6.663 31.116 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.112 7.211 31.439 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.097 7.027 30.418 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.615 10.333 31.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.284 7.560 31.175 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.605 7.205 29.002 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.057 7.876 28.139 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.875 6.483 28.752 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.146 6.117 27.446 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.681 6.301 29.831 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.052 5.593 30.647 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.952 6.933 33.101 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.764 5.986 30.494 1.00 0.00 LIG ATOM 3009 H26 LIG 1 33.043 9.751 30.835 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.081 11.177 31.319 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.856 9.722 31.598 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.432 6.616 30.993 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.505 6.279 30.645 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.035 5.710 27.468 1.00 0.00 LIG TER REMARK Energy: 37.4091 REMARK SimpleFitness: 37.4091 REMARK FullFitness: -1221.4496 REMARK InterFull: -50.9834 REMARK IntraFull: 63.5388 REMARK solvFull: -1404.58 REMARK surfFull: 170.575 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1404.58 REMARK deltaGcompsolvnonpol: 170.575 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.2078 REMARK deltaGligsolvnonpol: 7.5062 REMARK deltaGvdw: -50.9834 REMARK deltaGelec: 0.0 REMARK deltaG: -7.046434 REMARK Cluster: 23 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 31.915 7.913 30.714 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.061 9.301 30.900 1.00 0.00 LIG ATOM 2986 C12 LIG 1 30.956 10.109 31.178 1.00 0.00 LIG ATOM 2987 C13 LIG 1 29.693 9.527 31.278 1.00 0.00 LIG ATOM 2988 C15 LIG 1 29.529 8.150 31.082 1.00 0.00 LIG ATOM 2989 C17 LIG 1 30.633 7.345 30.795 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.591 5.630 28.480 1.00 0.00 LIG ATOM 2991 C2 LIG 1 37.130 5.885 29.584 1.00 0.00 LIG ATOM 2992 C3 LIG 1 38.017 5.867 30.798 1.00 0.00 LIG ATOM 2993 C4 LIG 1 37.606 6.383 31.980 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.414 6.608 32.906 1.00 0.00 LIG ATOM 2995 C6 LIG 1 36.272 6.593 32.122 1.00 0.00 LIG ATOM 2996 C7 LIG 1 35.364 6.663 31.116 1.00 0.00 LIG ATOM 2997 O8 LIG 1 34.112 7.211 31.439 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.097 7.027 30.418 1.00 0.00 LIG ATOM 2999 O14 LIG 1 28.615 10.333 31.580 1.00 0.00 LIG ATOM 3000 O16 LIG 1 28.284 7.560 31.175 1.00 0.00 LIG ATOM 3001 C18 LIG 1 33.605 7.205 29.002 1.00 0.00 LIG ATOM 3002 O19 LIG 1 33.057 7.876 28.139 1.00 0.00 LIG ATOM 3003 C20 LIG 1 34.875 6.483 28.752 1.00 0.00 LIG ATOM 3004 O21 LIG 1 35.146 6.117 27.446 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.681 6.301 29.831 1.00 0.00 LIG ATOM 3006 H23 LIG 1 39.052 5.593 30.647 1.00 0.00 LIG ATOM 3007 H24 LIG 1 35.952 6.933 33.101 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.764 5.986 30.494 1.00 0.00 LIG ATOM 3009 H26 LIG 1 33.043 9.751 30.835 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.081 11.177 31.319 1.00 0.00 LIG ATOM 3011 H28 LIG 1 27.856 9.722 31.598 1.00 0.00 LIG ATOM 3012 H29 LIG 1 28.432 6.616 30.993 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.505 6.279 30.645 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.035 5.710 27.468 1.00 0.00 LIG TER REMARK Energy: 41.8872 REMARK SimpleFitness: 41.8872 REMARK FullFitness: -1221.8899 REMARK InterFull: -29.5951 REMARK IntraFull: 63.8412 REMARK solvFull: -1426.82 REMARK surfFull: 170.684 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1426.82 REMARK deltaGcompsolvnonpol: 170.684 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.7973 REMARK deltaGligsolvnonpol: 7.83119 REMARK deltaGvdw: -29.5951 REMARK deltaGelec: 0.0 REMARK deltaG: -6.368543 REMARK Cluster: 24 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 18.539 6.176 9.542 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.131 4.832 9.445 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.055 3.808 9.230 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.404 4.124 9.079 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.830 5.452 9.150 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.908 6.473 9.381 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.279 9.602 13.992 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.262 9.800 12.784 1.00 0.00 LIG ATOM 2992 C3 LIG 1 20.120 10.876 12.176 1.00 0.00 LIG ATOM 2993 C4 LIG 1 20.143 11.112 10.842 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.886 11.988 10.351 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.331 10.350 10.064 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.540 9.326 10.474 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.912 8.572 9.470 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.502 7.233 9.870 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.308 3.103 8.882 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.165 5.775 9.014 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.001 7.093 11.299 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.298 6.160 11.659 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.575 8.051 12.279 1.00 0.00 LIG ATOM 3004 O21 LIG 1 17.210 7.886 13.602 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.408 9.006 11.797 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.743 11.448 12.852 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.389 10.535 8.997 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.629 7.025 9.245 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.084 4.577 9.568 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.718 2.778 9.179 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.774 2.287 8.886 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.594 4.924 8.811 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.267 7.493 9.451 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.726 8.551 14.096 1.00 0.00 LIG TER REMARK Energy: 41.8166 REMARK SimpleFitness: 41.8166 REMARK FullFitness: -1221.363 REMARK InterFull: -25.9331 REMARK IntraFull: 62.9421 REMARK solvFull: -1429.68 REMARK surfFull: 171.308 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.68 REMARK deltaGcompsolvnonpol: 171.308 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.7714 REMARK deltaGligsolvnonpol: 7.80117 REMARK deltaGvdw: -25.9331 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1368713 REMARK Cluster: 24 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 18.150 5.906 9.485 1.00 0.00 LIG ATOM 2985 C11 LIG 1 17.940 4.523 9.387 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.006 3.639 9.224 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.302 4.143 9.117 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.531 5.520 9.193 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.466 6.400 9.392 1.00 0.00 LIG ATOM 2990 O1 LIG 1 18.359 10.541 12.971 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.186 10.402 11.767 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.577 11.499 10.815 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.416 11.382 9.475 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.763 12.296 8.698 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.868 10.226 9.017 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.490 9.154 9.759 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.032 8.039 9.044 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.969 6.795 9.790 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.346 3.255 8.958 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.809 6.029 9.098 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.743 6.880 11.287 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.387 5.916 11.950 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.162 8.148 11.932 1.00 0.00 LIG ATOM 3004 O21 LIG 1 17.083 8.194 13.312 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.584 9.153 11.124 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.010 12.392 11.247 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.764 10.147 7.940 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.073 6.301 9.402 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.934 4.132 9.463 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.819 2.572 9.179 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.929 2.374 8.966 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.361 5.249 8.911 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.665 7.462 9.479 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.428 9.073 13.559 1.00 0.00 LIG TER REMARK Energy: 41.5494 REMARK SimpleFitness: 41.5494 REMARK FullFitness: -1221.1506 REMARK InterFull: -29.979 REMARK IntraFull: 63.7963 REMARK solvFull: -1425.69 REMARK surfFull: 170.722 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.69 REMARK deltaGcompsolvnonpol: 170.722 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.7364 REMARK deltaGligsolvnonpol: 7.80726 REMARK deltaGvdw: -29.979 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3335724 REMARK Cluster: 24 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 18.353 6.108 9.647 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.007 4.751 9.518 1.00 0.00 LIG ATOM 2986 C12 LIG 1 18.971 3.779 9.245 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.298 4.165 9.065 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.659 5.512 9.154 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.697 6.480 9.445 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.054 9.544 14.157 1.00 0.00 LIG ATOM 2991 C2 LIG 1 18.962 9.759 12.956 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.688 10.921 12.333 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.629 11.178 11.004 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.252 12.137 10.501 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.873 10.343 10.244 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.195 9.247 10.670 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.588 8.460 9.680 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.282 7.092 10.073 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.245 3.194 8.817 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.970 5.905 8.979 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.888 6.880 11.527 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.319 5.869 11.911 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.417 7.875 12.494 1.00 0.00 LIG ATOM 3004 O21 LIG 1 17.142 7.654 13.831 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.143 8.903 11.992 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.278 11.542 12.995 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.866 10.548 9.180 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.382 6.847 9.501 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.979 4.445 9.672 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.684 2.735 9.183 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.744 2.359 8.773 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.433 5.082 8.741 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.005 7.514 9.537 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.620 8.357 14.311 1.00 0.00 LIG TER REMARK Energy: 40.8907 REMARK SimpleFitness: 40.8907 REMARK FullFitness: -1218.4917 REMARK InterFull: -33.9422 REMARK IntraFull: 63.2375 REMARK solvFull: -1417.61 REMARK surfFull: 169.823 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1417.61 REMARK deltaGcompsolvnonpol: 169.823 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.2072 REMARK deltaGligsolvnonpol: 7.87403 REMARK deltaGvdw: -33.9422 REMARK deltaGelec: 0.0 REMARK deltaG: -6.521347 REMARK Cluster: 24 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 19.003 6.528 9.453 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.742 5.140 9.384 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.772 4.208 9.256 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.086 4.654 9.165 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.374 6.021 9.175 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.342 6.951 9.302 1.00 0.00 LIG ATOM 2990 O1 LIG 1 17.142 7.863 14.677 1.00 0.00 LIG ATOM 2991 C2 LIG 1 17.814 8.423 13.822 1.00 0.00 LIG ATOM 2992 C3 LIG 1 18.891 9.398 14.220 1.00 0.00 LIG ATOM 2993 C4 LIG 1 19.698 9.989 13.305 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.659 10.707 13.657 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.383 9.801 11.996 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.462 8.936 11.501 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.362 8.833 10.104 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.876 7.546 9.616 1.00 0.00 LIG ATOM 2999 O14 LIG 1 22.096 3.722 9.099 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.677 6.474 9.096 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.689 7.028 10.420 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.829 6.303 9.938 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.805 7.227 11.889 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.149 6.313 12.685 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.686 8.163 12.321 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.047 9.548 15.280 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.990 10.343 11.279 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.485 7.745 8.615 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.728 4.765 9.457 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.548 3.147 9.239 1.00 0.00 LIG ATOM 3011 H28 LIG 1 22.902 4.255 8.982 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.616 7.444 9.149 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.582 8.008 9.316 1.00 0.00 LIG ATOM 3014 H31 LIG 1 16.339 6.579 13.605 1.00 0.00 LIG TER REMARK Energy: 44.8412 REMARK SimpleFitness: 44.8412 REMARK FullFitness: -1218.093 REMARK InterFull: -22.4149 REMARK IntraFull: 61.3089 REMARK solvFull: -1427.76 REMARK surfFull: 170.773 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.76 REMARK deltaGcompsolvnonpol: 170.773 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5029 REMARK deltaGligsolvnonpol: 7.83494 REMARK deltaGvdw: -22.4149 REMARK deltaGelec: 0.0 REMARK deltaG: -5.8791814 REMARK Cluster: 24 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 18.615 6.747 9.652 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.989 6.945 9.400 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.835 5.869 9.112 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.311 4.580 9.075 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.949 4.367 9.315 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.105 5.439 9.597 1.00 0.00 LIG ATOM 2990 O1 LIG 1 20.008 10.332 13.816 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.841 10.495 12.614 1.00 0.00 LIG ATOM 2992 C3 LIG 1 20.621 11.547 11.873 1.00 0.00 LIG ATOM 2993 C4 LIG 1 20.480 11.742 10.539 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.148 12.609 9.937 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.594 10.946 9.886 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.854 9.943 10.423 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.107 9.165 9.526 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.675 7.873 10.037 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.160 3.526 8.809 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.412 3.099 9.284 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.325 7.821 11.515 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.598 6.957 11.988 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.064 8.776 12.381 1.00 0.00 LIG ATOM 3004 O21 LIG 1 17.856 8.676 13.744 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.867 9.679 11.765 1.00 0.00 LIG ATOM 3006 H23 LIG 1 21.318 12.139 12.451 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.522 11.098 8.815 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.730 7.688 9.518 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.418 7.939 9.438 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.890 6.039 8.926 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.580 2.741 8.807 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.480 3.202 9.543 1.00 0.00 LIG ATOM 3013 H30 LIG 1 17.054 5.264 9.799 1.00 0.00 LIG ATOM 3014 H31 LIG 1 18.454 9.338 14.143 1.00 0.00 LIG TER REMARK Energy: 44.282 REMARK SimpleFitness: 44.282 REMARK FullFitness: -1217.6117 REMARK InterFull: -23.9946 REMARK IntraFull: 61.7028 REMARK solvFull: -1425.73 REMARK surfFull: 170.41 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.73 REMARK deltaGcompsolvnonpol: 170.41 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.2092 REMARK deltaGligsolvnonpol: 7.83791 REMARK deltaGvdw: -23.9946 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9569774 REMARK Cluster: 24 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 18.527 6.692 9.689 1.00 0.00 LIG ATOM 2985 C11 LIG 1 19.894 6.939 9.431 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.776 5.896 9.128 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.296 4.590 9.075 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.943 4.329 9.307 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.062 5.368 9.596 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.365 9.525 14.489 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.383 9.872 13.316 1.00 0.00 LIG ATOM 2992 C3 LIG 1 20.300 10.974 12.861 1.00 0.00 LIG ATOM 2993 C4 LIG 1 20.373 11.364 11.565 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.159 12.265 11.203 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.560 10.730 10.681 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.708 9.708 10.950 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.056 9.125 9.853 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.545 7.782 10.084 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.180 3.566 8.800 1.00 0.00 LIG ATOM 3000 O16 LIG 1 18.447 3.046 9.263 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.964 7.544 11.471 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.143 6.667 11.699 1.00 0.00 LIG ATOM 3003 C20 LIG 1 17.605 8.306 12.573 1.00 0.00 LIG ATOM 3004 O21 LIG 1 17.216 7.992 13.862 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.518 9.246 12.223 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.917 11.442 13.616 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.649 11.045 9.647 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.694 7.697 9.402 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.289 7.946 9.481 1.00 0.00 LIG ATOM 3010 H27 LIG 1 21.824 6.104 8.944 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.624 2.765 8.789 1.00 0.00 LIG ATOM 3012 H29 LIG 1 17.513 3.115 9.523 1.00 0.00 LIG ATOM 3013 H30 LIG 1 17.016 5.150 9.783 1.00 0.00 LIG ATOM 3014 H31 LIG 1 17.774 8.547 14.440 1.00 0.00 LIG TER REMARK Energy: 40.2081 REMARK SimpleFitness: 40.2081 REMARK FullFitness: -1216.553 REMARK InterFull: -33.875 REMARK IntraFull: 62.7261 REMARK solvFull: -1415.03 REMARK surfFull: 169.626 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1415.03 REMARK deltaGcompsolvnonpol: 169.626 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -43.9428 REMARK deltaGligsolvnonpol: 7.86608 REMARK deltaGvdw: -33.875 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3299613 REMARK Cluster: 24 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 19.012 6.605 9.452 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.488 5.293 9.499 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.308 4.173 9.345 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.670 4.350 9.119 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.217 5.633 9.052 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.395 6.749 9.203 1.00 0.00 LIG ATOM 2990 O1 LIG 1 17.001 8.196 14.503 1.00 0.00 LIG ATOM 2991 C2 LIG 1 17.851 8.637 13.741 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.084 9.313 14.282 1.00 0.00 LIG ATOM 2993 C4 LIG 1 20.085 9.736 13.471 1.00 0.00 LIG ATOM 2994 O5 LIG 1 21.150 10.194 13.937 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.870 9.659 12.132 1.00 0.00 LIG ATOM 2996 C7 LIG 1 18.823 9.055 11.515 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.861 8.977 10.116 1.00 0.00 LIG ATOM 2998 C9 LIG 1 18.131 7.847 9.553 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.466 3.238 8.964 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.569 5.822 8.842 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.766 7.628 10.200 1.00 0.00 LIG ATOM 3002 O19 LIG 1 15.835 7.089 9.616 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.691 7.947 11.653 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.491 7.696 12.284 1.00 0.00 LIG ATOM 3005 C22 LIG 1 17.779 8.524 12.220 1.00 0.00 LIG ATOM 3006 H23 LIG 1 19.177 9.371 15.358 1.00 0.00 LIG ATOM 3007 H24 LIG 1 20.665 10.040 11.500 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.904 8.142 8.525 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.429 5.125 9.660 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.886 3.174 9.393 1.00 0.00 LIG ATOM 3011 H28 LIG 1 22.348 3.599 8.766 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.694 6.787 8.829 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.829 7.740 9.132 1.00 0.00 LIG ATOM 3014 H31 LIG 1 15.640 7.898 13.229 1.00 0.00 LIG TER REMARK Energy: 45.2282 REMARK SimpleFitness: 45.2282 REMARK FullFitness: -1221.8347 REMARK InterFull: -17.8962 REMARK IntraFull: 61.8735 REMARK solvFull: -1436.84 REMARK surfFull: 171.028 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.84 REMARK deltaGcompsolvnonpol: 171.028 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.4735 REMARK deltaGligsolvnonpol: 7.53022 REMARK deltaGvdw: -17.8962 REMARK deltaGelec: 0.0 REMARK deltaG: -5.833855 REMARK Cluster: 25 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 15.907 8.457 9.971 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.503 7.188 9.869 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.792 6.440 11.015 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.471 6.960 12.270 1.00 0.00 LIG ATOM 2988 C15 LIG 1 15.866 8.218 12.382 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.581 8.962 11.242 1.00 0.00 LIG ATOM 2990 O1 LIG 1 12.540 12.861 6.744 1.00 0.00 LIG ATOM 2991 C2 LIG 1 13.728 12.717 6.999 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.693 13.851 6.781 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.985 13.782 7.184 1.00 0.00 LIG ATOM 2994 O5 LIG 1 16.769 14.742 7.017 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.374 12.645 7.815 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.606 11.556 8.076 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.192 10.556 8.857 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.590 9.243 8.729 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.764 6.216 13.393 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.537 8.751 13.611 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.104 9.168 8.426 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.443 8.153 8.608 1.00 0.00 LIG ATOM 3003 C20 LIG 1 13.533 10.354 7.737 1.00 0.00 LIG ATOM 3004 O21 LIG 1 12.251 10.214 7.236 1.00 0.00 LIG ATOM 3005 C22 LIG 1 14.323 11.449 7.609 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.301 14.749 6.321 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.392 12.638 8.188 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.100 8.770 7.887 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.747 6.784 8.893 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.259 5.465 10.921 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.280 5.452 13.073 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.694 8.023 14.239 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.109 9.935 11.334 1.00 0.00 LIG ATOM 3014 H31 LIG 1 12.026 11.081 6.844 1.00 0.00 LIG TER REMARK Energy: 45.6391 REMARK SimpleFitness: 45.6391 REMARK FullFitness: -1221.659 REMARK InterFull: -17.6723 REMARK IntraFull: 61.5132 REMARK solvFull: -1436.48 REMARK surfFull: 170.98 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.48 REMARK deltaGcompsolvnonpol: 170.98 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.4525 REMARK deltaGligsolvnonpol: 7.52607 REMARK deltaGvdw: -17.6723 REMARK deltaGelec: 0.0 REMARK deltaG: -5.796077 REMARK Cluster: 25 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 15.994 8.429 9.993 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.547 7.141 9.900 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.795 6.387 11.051 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.478 6.922 12.300 1.00 0.00 LIG ATOM 2988 C15 LIG 1 15.914 8.199 12.403 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.671 8.951 11.258 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.056 13.009 6.548 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.217 12.773 6.850 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.286 13.802 6.605 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.545 13.659 7.086 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.408 14.548 6.922 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.814 12.523 7.779 1.00 0.00 LIG ATOM 2996 C7 LIG 1 15.952 11.509 8.047 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.434 10.486 8.868 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.730 9.226 8.746 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.736 6.173 13.428 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.587 8.741 13.628 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.241 9.276 8.453 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.489 8.334 8.670 1.00 0.00 LIG ATOM 3003 C20 LIG 1 13.778 10.492 7.734 1.00 0.00 LIG ATOM 3004 O21 LIG 1 12.467 10.486 7.294 1.00 0.00 LIG ATOM 3005 C22 LIG 1 14.674 11.497 7.558 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.991 14.698 6.074 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.814 12.448 8.193 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.193 8.710 7.901 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.788 6.726 8.928 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.229 5.397 10.966 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.237 5.397 13.113 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.712 8.004 14.254 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.234 9.940 11.342 1.00 0.00 LIG ATOM 3014 H31 LIG 1 12.329 11.360 6.880 1.00 0.00 LIG TER REMARK Energy: 45.7249 REMARK SimpleFitness: 45.7249 REMARK FullFitness: -1221.633 REMARK InterFull: -17.7667 REMARK IntraFull: 61.3716 REMARK solvFull: -1436.22 REMARK surfFull: 170.982 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.22 REMARK deltaGcompsolvnonpol: 170.982 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.4586 REMARK deltaGligsolvnonpol: 7.52518 REMARK deltaGvdw: -17.7667 REMARK deltaGelec: 0.0 REMARK deltaG: -5.788448 REMARK Cluster: 25 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 16.029 8.446 9.966 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.587 7.160 9.871 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.817 6.395 11.019 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.477 6.918 12.268 1.00 0.00 LIG ATOM 2988 C15 LIG 1 15.908 8.192 12.372 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.682 8.954 11.230 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.299 13.112 6.437 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.439 12.853 6.798 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.539 13.860 6.601 1.00 0.00 LIG ATOM 2993 C4 LIG 1 16.780 13.679 7.115 1.00 0.00 LIG ATOM 2994 O5 LIG 1 17.675 14.538 6.970 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.993 12.540 7.823 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.099 11.546 8.054 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.533 10.504 8.877 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.802 9.263 8.724 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.724 6.163 13.394 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.565 8.725 13.597 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.319 9.360 8.408 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.534 8.442 8.611 1.00 0.00 LIG ATOM 3003 C20 LIG 1 13.908 10.589 7.679 1.00 0.00 LIG ATOM 3004 O21 LIG 1 12.609 10.620 7.205 1.00 0.00 LIG ATOM 3005 C22 LIG 1 14.836 11.569 7.526 1.00 0.00 LIG ATOM 3006 H23 LIG 1 15.285 14.764 6.063 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.977 12.438 8.268 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.264 8.747 7.878 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.851 6.757 8.899 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.257 5.408 10.932 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.241 5.395 13.083 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.679 7.982 14.218 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.245 9.943 11.317 1.00 0.00 LIG ATOM 3014 H31 LIG 1 12.508 11.496 6.782 1.00 0.00 LIG TER REMARK Energy: 46.1694 REMARK SimpleFitness: 46.1694 REMARK FullFitness: -1221.0275 REMARK InterFull: -16.4109 REMARK IntraFull: 60.4215 REMARK solvFull: -1435.91 REMARK surfFull: 170.872 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1435.91 REMARK deltaGcompsolvnonpol: 170.872 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5051 REMARK deltaGligsolvnonpol: 7.63991 REMARK deltaGvdw: -16.4109 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7820344 REMARK Cluster: 25 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 16.291 8.123 10.822 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.483 6.903 11.492 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.691 6.872 12.875 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.716 8.067 13.593 1.00 0.00 LIG ATOM 2988 C15 LIG 1 16.523 9.289 12.939 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.310 9.321 11.562 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.454 11.759 6.036 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.517 11.380 6.506 1.00 0.00 LIG ATOM 2992 C3 LIG 1 16.803 12.018 6.062 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.003 11.635 6.563 1.00 0.00 LIG ATOM 2994 O5 LIG 1 19.058 12.225 6.248 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.009 10.552 7.382 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.926 9.900 7.878 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.206 8.841 8.748 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.075 8.147 9.332 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.934 8.028 14.954 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.541 10.483 13.633 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.661 8.590 9.010 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.682 8.070 9.527 1.00 0.00 LIG ATOM 3003 C20 LIG 1 14.520 9.717 8.055 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.227 10.116 7.773 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.651 10.268 7.548 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.728 12.837 5.357 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.986 10.215 7.707 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.139 7.125 8.948 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.469 5.972 10.936 1.00 0.00 LIG ATOM 3010 H27 LIG 1 16.828 5.924 13.383 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.876 8.961 15.227 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.388 11.171 12.962 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.164 10.267 11.054 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.316 10.840 7.122 1.00 0.00 LIG TER REMARK Energy: 45.4944 REMARK SimpleFitness: 45.4944 REMARK FullFitness: -1220.8612 REMARK InterFull: -18.2833 REMARK IntraFull: 60.5972 REMARK solvFull: -1433.91 REMARK surfFull: 170.735 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1433.91 REMARK deltaGcompsolvnonpol: 170.735 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6946 REMARK deltaGligsolvnonpol: 7.62927 REMARK deltaGvdw: -18.2833 REMARK deltaGelec: 0.0 REMARK deltaG: -5.8371196 REMARK Cluster: 25 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 16.301 8.025 11.078 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.481 6.834 11.800 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.746 6.865 13.172 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.838 8.092 13.828 1.00 0.00 LIG ATOM 2988 C15 LIG 1 16.660 9.286 13.121 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.395 9.257 11.753 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.685 11.497 6.086 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.720 11.022 6.534 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.044 11.423 5.949 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.211 10.866 6.355 1.00 0.00 LIG ATOM 2994 O5 LIG 1 19.301 11.180 5.831 1.00 0.00 LIG ATOM 2995 C6 LIG 1 18.142 9.960 7.363 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.021 9.515 7.985 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.224 8.526 8.952 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.047 7.979 9.595 1.00 0.00 LIG ATOM 2999 O14 LIG 1 17.115 8.113 15.180 1.00 0.00 LIG ATOM 3000 O16 LIG 1 16.750 10.511 13.752 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.674 8.536 9.270 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.662 8.142 9.833 1.00 0.00 LIG ATOM 3003 C20 LIG 1 14.616 9.602 8.242 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.355 10.077 7.931 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.781 10.004 7.675 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.024 12.166 5.164 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.088 9.530 7.674 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.003 6.933 9.274 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.420 5.877 11.293 1.00 0.00 LIG ATOM 3010 H27 LIG 1 16.874 5.938 13.717 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.116 9.061 15.403 1.00 0.00 LIG ATOM 3012 H29 LIG 1 16.594 11.171 13.054 1.00 0.00 LIG ATOM 3013 H30 LIG 1 16.267 10.182 11.201 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.495 10.730 7.218 1.00 0.00 LIG TER REMARK Energy: 46.3005 REMARK SimpleFitness: 46.3005 REMARK FullFitness: -1218.6007 REMARK InterFull: -13.7728 REMARK IntraFull: 59.5301 REMARK solvFull: -1435.01 REMARK surfFull: 170.652 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1435.01 REMARK deltaGcompsolvnonpol: 170.652 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9757 REMARK deltaGligsolvnonpol: 7.51617 REMARK deltaGvdw: -13.7728 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4576945 REMARK Cluster: 25 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 16.374 8.373 9.967 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.743 7.020 9.885 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.781 6.221 11.029 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.441 6.778 12.262 1.00 0.00 LIG ATOM 2988 C15 LIG 1 16.071 8.124 12.358 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.031 8.921 11.216 1.00 0.00 LIG ATOM 2990 O1 LIG 1 15.081 12.281 4.980 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.912 12.282 5.877 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.058 13.258 5.864 1.00 0.00 LIG ATOM 2993 C4 LIG 1 18.032 13.238 6.806 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.977 14.056 6.781 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.951 12.273 7.759 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.976 11.339 7.885 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.122 10.402 8.916 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.329 9.203 8.715 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.445 5.967 13.373 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.751 8.697 13.574 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.899 9.465 8.271 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.952 8.747 8.567 1.00 0.00 LIG ATOM 3003 C20 LIG 1 14.787 10.543 7.251 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.564 10.704 6.631 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.887 11.315 7.056 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.083 13.970 5.049 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.762 12.246 8.478 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.807 8.635 7.910 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.001 6.588 8.924 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.065 5.177 10.958 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.023 6.510 14.065 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.522 9.620 13.371 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.740 9.963 11.285 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.695 11.425 5.986 1.00 0.00 LIG TER REMARK Energy: 46.3604 REMARK SimpleFitness: 46.3604 REMARK FullFitness: -1218.4764 REMARK InterFull: -13.8653 REMARK IntraFull: 59.6029 REMARK solvFull: -1434.87 REMARK surfFull: 170.656 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1434.87 REMARK deltaGcompsolvnonpol: 170.656 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9917 REMARK deltaGligsolvnonpol: 7.51638 REMARK deltaGvdw: -13.8653 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4565372 REMARK Cluster: 25 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 16.358 8.419 9.979 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.738 7.070 9.892 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.781 6.265 11.032 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.436 6.812 12.267 1.00 0.00 LIG ATOM 2988 C15 LIG 1 16.051 8.154 12.369 1.00 0.00 LIG ATOM 2989 C17 LIG 1 16.006 8.956 11.231 1.00 0.00 LIG ATOM 2990 O1 LIG 1 15.093 12.265 4.943 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.893 12.302 5.866 1.00 0.00 LIG ATOM 2992 C3 LIG 1 17.013 13.308 5.874 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.953 13.333 6.851 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.871 14.181 6.849 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.871 12.375 7.812 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.923 11.410 7.914 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.069 10.478 8.951 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.313 9.257 8.732 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.453 5.998 13.377 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.724 8.718 13.587 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.886 9.485 8.260 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.949 8.748 8.540 1.00 0.00 LIG ATOM 3003 C20 LIG 1 14.771 10.555 7.232 1.00 0.00 LIG ATOM 3004 O21 LIG 1 13.557 10.684 6.584 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.856 11.352 7.058 1.00 0.00 LIG ATOM 3006 H23 LIG 1 17.046 14.012 5.051 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.660 12.380 8.555 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.821 8.705 7.932 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.003 6.645 8.930 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.075 5.224 10.953 1.00 0.00 LIG ATOM 3011 H28 LIG 1 16.033 6.535 14.074 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.485 9.640 13.390 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.708 9.996 11.304 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.686 11.403 5.936 1.00 0.00 LIG TER REMARK Energy: 48.2274 REMARK SimpleFitness: 48.2274 REMARK FullFitness: -1218.4493 REMARK InterFull: -15.765 REMARK IntraFull: 63.7147 REMARK solvFull: -1437.29 REMARK surfFull: 170.891 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1437.29 REMARK deltaGcompsolvnonpol: 170.891 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.4242 REMARK deltaGligsolvnonpol: 7.51771 REMARK deltaGvdw: -15.765 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6133814 REMARK Cluster: 25 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 16.149 8.461 9.973 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.629 7.144 9.896 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.821 6.386 11.055 1.00 0.00 LIG ATOM 2987 C13 LIG 1 16.527 6.947 12.298 1.00 0.00 LIG ATOM 2988 C15 LIG 1 16.032 8.255 12.387 1.00 0.00 LIG ATOM 2989 C17 LIG 1 15.838 9.008 11.231 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.985 13.111 5.993 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.061 12.812 6.490 1.00 0.00 LIG ATOM 2992 C3 LIG 1 16.251 13.713 6.304 1.00 0.00 LIG ATOM 2993 C4 LIG 1 17.434 13.480 6.921 1.00 0.00 LIG ATOM 2994 O5 LIG 1 18.405 14.254 6.780 1.00 0.00 LIG ATOM 2995 C6 LIG 1 17.508 12.382 7.718 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.521 11.482 7.956 1.00 0.00 LIG ATOM 2997 O8 LIG 1 16.823 10.455 8.855 1.00 0.00 LIG ATOM 2998 C9 LIG 1 15.993 9.275 8.717 1.00 0.00 LIG ATOM 2999 O14 LIG 1 16.748 6.191 13.428 1.00 0.00 LIG ATOM 3000 O16 LIG 1 15.752 8.843 13.606 1.00 0.00 LIG ATOM 3001 C18 LIG 1 14.527 9.510 8.395 1.00 0.00 LIG ATOM 3002 O19 LIG 1 13.648 8.698 8.653 1.00 0.00 LIG ATOM 3003 C20 LIG 1 14.256 10.723 7.578 1.00 0.00 LIG ATOM 3004 O21 LIG 1 12.962 10.883 7.119 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.289 11.581 7.369 1.00 0.00 LIG ATOM 3006 H23 LIG 1 16.111 14.586 5.679 1.00 0.00 LIG ATOM 3007 H24 LIG 1 18.454 12.230 8.226 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.407 8.707 7.880 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.868 6.712 8.931 1.00 0.00 LIG ATOM 3010 H27 LIG 1 17.203 5.374 10.981 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.222 5.397 13.120 1.00 0.00 LIG ATOM 3012 H29 LIG 1 15.418 9.730 13.393 1.00 0.00 LIG ATOM 3013 H30 LIG 1 15.468 10.025 11.298 1.00 0.00 LIG ATOM 3014 H31 LIG 1 12.964 11.726 6.624 1.00 0.00 LIG TER REMARK Energy: 44.6727 REMARK SimpleFitness: 44.6727 REMARK FullFitness: -1221.676 REMARK InterFull: -13.7878 REMARK IntraFull: 60.0148 REMARK solvFull: -1438.55 REMARK surfFull: 170.647 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1438.55 REMARK deltaGcompsolvnonpol: 170.647 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7965 REMARK deltaGligsolvnonpol: 7.52533 REMARK deltaGvdw: -13.7878 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6880693 REMARK Cluster: 26 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 3.902 17.870 2.474 1.00 0.00 LIG ATOM 2985 C11 LIG 1 3.996 18.876 1.500 1.00 0.00 LIG ATOM 2986 C12 LIG 1 5.135 19.682 1.410 1.00 0.00 LIG ATOM 2987 C13 LIG 1 6.194 19.478 2.296 1.00 0.00 LIG ATOM 2988 C15 LIG 1 6.111 18.487 3.280 1.00 0.00 LIG ATOM 2989 C17 LIG 1 4.969 17.695 3.374 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.397 13.720 4.966 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.312 14.935 4.857 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.403 15.826 5.386 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.354 17.175 5.256 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.298 17.898 5.640 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.224 17.703 4.721 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.818 17.015 4.187 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.850 17.775 3.632 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.622 17.088 2.616 1.00 0.00 LIG ATOM 2999 O14 LIG 1 7.311 20.281 2.197 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.136 18.285 4.185 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.870 15.600 2.823 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.741 14.978 2.230 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.873 14.904 3.675 1.00 0.00 LIG ATOM 3004 O21 LIG 1 2.054 13.545 3.857 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.862 15.649 4.191 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.256 15.341 5.841 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.183 18.786 4.673 1.00 0.00 LIG ATOM 3008 H25 LIG 1 2.061 17.161 1.678 1.00 0.00 LIG ATOM 3009 H26 LIG 1 3.170 19.050 0.819 1.00 0.00 LIG ATOM 3010 H27 LIG 1 5.184 20.467 0.665 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.896 19.958 2.906 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.815 17.596 4.803 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.898 16.939 4.145 1.00 0.00 LIG ATOM 3014 H31 LIG 1 1.265 13.246 4.348 1.00 0.00 LIG TER REMARK Energy: 44.4425 REMARK SimpleFitness: 44.4425 REMARK FullFitness: -1221.6194 REMARK InterFull: -13.0163 REMARK IntraFull: 60.0599 REMARK solvFull: -1439.25 REMARK surfFull: 170.587 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1439.25 REMARK deltaGcompsolvnonpol: 170.587 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8342 REMARK deltaGligsolvnonpol: 7.52889 REMARK deltaGvdw: -13.0163 REMARK deltaGelec: 0.0 REMARK deltaG: -5.661628 REMARK Cluster: 26 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 4.036 17.852 2.466 1.00 0.00 LIG ATOM 2985 C11 LIG 1 4.132 18.890 1.525 1.00 0.00 LIG ATOM 2986 C12 LIG 1 5.287 19.673 1.439 1.00 0.00 LIG ATOM 2987 C13 LIG 1 6.357 19.423 2.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 6.271 18.400 3.251 1.00 0.00 LIG ATOM 2989 C17 LIG 1 5.117 17.624 3.337 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.288 13.704 4.915 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.173 14.920 4.861 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.206 15.814 5.491 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.120 17.166 5.435 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.015 17.894 5.914 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.004 17.688 4.862 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.988 17.001 4.243 1.00 0.00 LIG ATOM 2997 O8 LIG 1 2.016 17.759 3.675 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.742 17.094 2.611 1.00 0.00 LIG ATOM 2999 O14 LIG 1 7.487 20.210 2.206 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.304 18.150 4.133 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.959 15.594 2.757 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.792 14.973 2.111 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.972 14.889 3.613 1.00 0.00 LIG ATOM 3004 O21 LIG 1 2.148 13.526 3.772 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.994 15.635 4.184 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.047 15.328 5.970 1.00 0.00 LIG ATOM 3007 H24 LIG 1 0.069 18.770 4.868 1.00 0.00 LIG ATOM 3008 H25 LIG 1 2.154 17.216 1.694 1.00 0.00 LIG ATOM 3009 H26 LIG 1 3.297 19.104 0.867 1.00 0.00 LIG ATOM 3010 H27 LIG 1 5.340 20.479 0.718 1.00 0.00 LIG ATOM 3011 H28 LIG 1 8.078 19.856 2.894 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.968 17.467 4.750 1.00 0.00 LIG ATOM 3013 H30 LIG 1 5.047 16.839 4.080 1.00 0.00 LIG ATOM 3014 H31 LIG 1 1.369 13.225 4.278 1.00 0.00 LIG TER REMARK Energy: 44.9414 REMARK SimpleFitness: 44.9414 REMARK FullFitness: -1221.5546 REMARK InterFull: -13.9398 REMARK IntraFull: 60.3633 REMARK solvFull: -1438.67 REMARK surfFull: 170.692 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1438.67 REMARK deltaGcompsolvnonpol: 170.692 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8775 REMARK deltaGligsolvnonpol: 7.53982 REMARK deltaGvdw: -13.9398 REMARK deltaGelec: 0.0 REMARK deltaG: -5.701949 REMARK Cluster: 26 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 3.964 18.009 2.442 1.00 0.00 LIG ATOM 2985 C11 LIG 1 4.087 19.026 1.482 1.00 0.00 LIG ATOM 2986 C12 LIG 1 5.220 19.844 1.447 1.00 0.00 LIG ATOM 2987 C13 LIG 1 6.249 19.634 2.365 1.00 0.00 LIG ATOM 2988 C15 LIG 1 6.144 18.623 3.328 1.00 0.00 LIG ATOM 2989 C17 LIG 1 5.003 17.823 3.373 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.234 13.805 4.965 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.179 15.021 4.843 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.271 15.892 5.401 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.253 17.241 5.271 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.187 17.949 5.703 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.168 17.786 4.664 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.881 17.121 4.120 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.883 17.903 3.542 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.678 17.230 2.534 1.00 0.00 LIG ATOM 2999 O14 LIG 1 7.355 20.456 2.326 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.144 18.413 4.259 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.917 15.737 2.698 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.750 15.119 2.050 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.961 15.030 3.585 1.00 0.00 LIG ATOM 3004 O21 LIG 1 2.183 13.680 3.777 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.955 15.756 4.133 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.095 15.391 5.891 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.162 18.867 4.593 1.00 0.00 LIG ATOM 3008 H25 LIG 1 2.136 17.333 1.589 1.00 0.00 LIG ATOM 3009 H26 LIG 1 3.287 19.201 0.771 1.00 0.00 LIG ATOM 3010 H27 LIG 1 5.287 20.647 0.722 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.910 20.136 3.061 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.818 17.701 4.847 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.910 17.058 4.134 1.00 0.00 LIG ATOM 3014 H31 LIG 1 1.433 13.370 4.319 1.00 0.00 LIG TER REMARK Energy: 44.3112 REMARK SimpleFitness: 44.3112 REMARK FullFitness: -1221.3507 REMARK InterFull: -11.6653 REMARK IntraFull: 59.8146 REMARK solvFull: -1440.0 REMARK surfFull: 170.5 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1440.0 REMARK deltaGcompsolvnonpol: 170.5 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9001 REMARK deltaGligsolvnonpol: 7.53244 REMARK deltaGvdw: -11.6653 REMARK deltaGelec: 0.0 REMARK deltaG: -5.5842566 REMARK Cluster: 26 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 3.930 17.730 2.491 1.00 0.00 LIG ATOM 2985 C11 LIG 1 4.003 18.717 1.497 1.00 0.00 LIG ATOM 2986 C12 LIG 1 5.147 19.508 1.360 1.00 0.00 LIG ATOM 2987 C13 LIG 1 6.231 19.307 2.215 1.00 0.00 LIG ATOM 2988 C15 LIG 1 6.170 18.331 3.216 1.00 0.00 LIG ATOM 2989 C17 LIG 1 5.023 17.553 3.357 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.408 13.556 4.866 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.252 14.768 4.900 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.247 15.649 5.604 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.126 16.999 5.621 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -1.991 17.722 6.159 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.012 17.526 5.050 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.946 16.851 4.367 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.964 17.614 3.789 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.650 16.963 2.690 1.00 0.00 LIG ATOM 2999 O14 LIG 1 7.352 20.098 2.072 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.222 18.129 4.090 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.889 15.466 2.825 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.729 14.859 2.174 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.907 14.748 3.676 1.00 0.00 LIG ATOM 3004 O21 LIG 1 2.091 13.385 3.828 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.933 15.488 4.262 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.092 15.158 6.071 1.00 0.00 LIG ATOM 3007 H24 LIG 1 0.085 18.605 5.106 1.00 0.00 LIG ATOM 3008 H25 LIG 1 2.022 17.082 1.800 1.00 0.00 LIG ATOM 3009 H26 LIG 1 3.158 18.886 0.839 1.00 0.00 LIG ATOM 3010 H27 LIG 1 5.180 20.280 0.601 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.955 19.779 2.768 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.907 17.462 4.734 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.968 16.805 4.137 1.00 0.00 LIG ATOM 3014 H31 LIG 1 1.312 13.074 4.328 1.00 0.00 LIG TER REMARK Energy: 44.8691 REMARK SimpleFitness: 44.8691 REMARK FullFitness: -1221.2867 REMARK InterFull: -12.3181 REMARK IntraFull: 60.2604 REMARK solvFull: -1439.84 REMARK surfFull: 170.611 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1439.84 REMARK deltaGcompsolvnonpol: 170.611 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.9524 REMARK deltaGligsolvnonpol: 7.55081 REMARK deltaGvdw: -12.3181 REMARK deltaGelec: 0.0 REMARK deltaG: -5.6242547 REMARK Cluster: 26 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 3.873 17.938 2.468 1.00 0.00 LIG ATOM 2985 C11 LIG 1 3.954 18.940 1.490 1.00 0.00 LIG ATOM 2986 C12 LIG 1 5.069 19.776 1.418 1.00 0.00 LIG ATOM 2987 C13 LIG 1 6.120 19.606 2.320 1.00 0.00 LIG ATOM 2988 C15 LIG 1 6.052 18.610 3.303 1.00 0.00 LIG ATOM 2989 C17 LIG 1 4.932 17.784 3.383 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -0.239 13.606 4.900 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.166 14.826 4.876 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -1.226 15.669 5.532 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.181 17.024 5.515 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.072 17.712 6.059 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.136 17.599 4.869 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.896 16.958 4.262 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.875 17.766 3.684 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.607 17.139 2.602 1.00 0.00 LIG ATOM 2999 O14 LIG 1 7.217 20.438 2.230 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.073 18.434 4.217 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.880 15.645 2.708 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.686 15.061 1.998 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.963 14.895 3.601 1.00 0.00 LIG ATOM 3004 O21 LIG 1 2.209 13.542 3.752 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.964 15.595 4.196 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.038 15.146 6.022 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.131 18.684 4.843 1.00 0.00 LIG ATOM 3008 H25 LIG 1 2.008 17.261 1.694 1.00 0.00 LIG ATOM 3009 H26 LIG 1 3.135 19.081 0.793 1.00 0.00 LIG ATOM 3010 H27 LIG 1 5.106 20.558 0.670 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.815 20.112 2.927 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.785 17.708 4.806 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.862 17.035 4.162 1.00 0.00 LIG ATOM 3014 H31 LIG 1 1.467 13.204 4.288 1.00 0.00 LIG TER REMARK Energy: 45.5604 REMARK SimpleFitness: 45.5604 REMARK FullFitness: -1221.0293 REMARK InterFull: -12.8658 REMARK IntraFull: 59.4315 REMARK solvFull: -1438.23 REMARK surfFull: 170.635 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1438.23 REMARK deltaGcompsolvnonpol: 170.635 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8098 REMARK deltaGligsolvnonpol: 7.52057 REMARK deltaGvdw: -12.8658 REMARK deltaGelec: 0.0 REMARK deltaG: -5.581132 REMARK Cluster: 26 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 3.099 17.417 2.572 1.00 0.00 LIG ATOM 2985 C11 LIG 1 3.441 17.755 1.251 1.00 0.00 LIG ATOM 2986 C12 LIG 1 4.632 18.437 0.975 1.00 0.00 LIG ATOM 2987 C13 LIG 1 5.489 18.775 2.025 1.00 0.00 LIG ATOM 2988 C15 LIG 1 5.160 18.443 3.342 1.00 0.00 LIG ATOM 2989 C17 LIG 1 3.972 17.771 3.614 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -1.357 13.652 5.402 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -1.204 14.856 5.250 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.272 15.821 5.685 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -2.172 17.154 5.461 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -3.093 17.937 5.776 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -1.021 17.600 4.895 1.00 0.00 LIG ATOM 2996 C7 LIG 1 -0.003 16.839 4.419 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.030 17.514 3.758 1.00 0.00 LIG ATOM 2998 C9 LIG 1 1.822 16.679 2.874 1.00 0.00 LIG ATOM 2999 O14 LIG 1 6.671 19.428 1.750 1.00 0.00 LIG ATOM 3000 O16 LIG 1 5.998 18.771 4.390 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.118 15.275 3.374 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.053 14.602 2.961 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.053 14.678 4.223 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.135 13.316 4.447 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.020 15.481 4.582 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -3.154 15.397 6.148 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.949 18.672 4.748 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.249 16.559 1.948 1.00 0.00 LIG ATOM 3009 H26 LIG 1 2.782 17.483 0.434 1.00 0.00 LIG ATOM 3010 H27 LIG 1 4.889 18.689 -0.048 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.095 19.522 2.623 1.00 0.00 LIG ATOM 3012 H29 LIG 1 5.608 18.345 5.182 1.00 0.00 LIG ATOM 3013 H30 LIG 1 3.704 17.515 4.631 1.00 0.00 LIG ATOM 3014 H31 LIG 1 0.281 13.073 4.855 1.00 0.00 LIG TER REMARK Energy: 45.4251 REMARK SimpleFitness: 45.4251 REMARK FullFitness: -1220.9641 REMARK InterFull: -12.3722 REMARK IntraFull: 59.5591 REMARK solvFull: -1438.75 REMARK surfFull: 170.599 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1438.75 REMARK deltaGcompsolvnonpol: 170.599 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8767 REMARK deltaGligsolvnonpol: 7.53352 REMARK deltaGvdw: -12.3722 REMARK deltaGelec: 0.0 REMARK deltaG: -5.566798 REMARK Cluster: 26 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 3.331 17.373 2.513 1.00 0.00 LIG ATOM 2985 C11 LIG 1 3.590 17.870 1.226 1.00 0.00 LIG ATOM 2986 C12 LIG 1 4.732 18.638 0.976 1.00 0.00 LIG ATOM 2987 C13 LIG 1 5.622 18.906 2.019 1.00 0.00 LIG ATOM 2988 C15 LIG 1 5.380 18.408 3.302 1.00 0.00 LIG ATOM 2989 C17 LIG 1 4.240 17.648 3.546 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -1.126 13.433 5.044 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.957 14.644 5.017 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.033 15.578 5.498 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.925 16.924 5.380 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.850 17.684 5.735 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.767 17.407 4.857 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.260 16.677 4.353 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.290 17.387 3.727 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.078 16.594 2.802 1.00 0.00 LIG ATOM 2999 O14 LIG 1 6.742 19.672 1.775 1.00 0.00 LIG ATOM 3000 O16 LIG 1 6.245 18.669 4.348 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.399 15.177 3.252 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.349 14.535 2.823 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.344 14.538 4.082 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.472 13.181 4.317 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.293 15.314 4.451 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.928 15.125 5.905 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.702 18.485 4.767 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.496 16.498 1.879 1.00 0.00 LIG ATOM 3009 H26 LIG 1 2.896 17.667 0.417 1.00 0.00 LIG ATOM 3010 H27 LIG 1 4.917 19.021 -0.020 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.194 19.707 2.637 1.00 0.00 LIG ATOM 3012 H29 LIG 1 5.886 18.178 5.115 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.028 17.269 4.535 1.00 0.00 LIG ATOM 3014 H31 LIG 1 0.619 12.904 4.702 1.00 0.00 LIG TER REMARK Energy: 45.4251 REMARK SimpleFitness: 45.4251 REMARK FullFitness: -1220.9641 REMARK InterFull: -12.3722 REMARK IntraFull: 59.5591 REMARK solvFull: -1438.75 REMARK surfFull: 170.599 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1438.75 REMARK deltaGcompsolvnonpol: 170.599 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8767 REMARK deltaGligsolvnonpol: 7.53352 REMARK deltaGvdw: -12.3722 REMARK deltaGelec: 0.0 REMARK deltaG: -5.566798 REMARK Cluster: 26 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 3.331 17.373 2.513 1.00 0.00 LIG ATOM 2985 C11 LIG 1 3.590 17.870 1.226 1.00 0.00 LIG ATOM 2986 C12 LIG 1 4.732 18.638 0.976 1.00 0.00 LIG ATOM 2987 C13 LIG 1 5.622 18.906 2.019 1.00 0.00 LIG ATOM 2988 C15 LIG 1 5.380 18.408 3.302 1.00 0.00 LIG ATOM 2989 C17 LIG 1 4.240 17.648 3.546 1.00 0.00 LIG ATOM 2990 O1 LIG 1 -1.126 13.433 5.044 1.00 0.00 LIG ATOM 2991 C2 LIG 1 -0.957 14.644 5.017 1.00 0.00 LIG ATOM 2992 C3 LIG 1 -2.033 15.578 5.498 1.00 0.00 LIG ATOM 2993 C4 LIG 1 -1.925 16.924 5.380 1.00 0.00 LIG ATOM 2994 O5 LIG 1 -2.850 17.684 5.735 1.00 0.00 LIG ATOM 2995 C6 LIG 1 -0.767 17.407 4.857 1.00 0.00 LIG ATOM 2996 C7 LIG 1 0.260 16.677 4.353 1.00 0.00 LIG ATOM 2997 O8 LIG 1 1.290 17.387 3.727 1.00 0.00 LIG ATOM 2998 C9 LIG 1 2.078 16.594 2.802 1.00 0.00 LIG ATOM 2999 O14 LIG 1 6.742 19.672 1.775 1.00 0.00 LIG ATOM 3000 O16 LIG 1 6.245 18.669 4.348 1.00 0.00 LIG ATOM 3001 C18 LIG 1 2.399 15.177 3.252 1.00 0.00 LIG ATOM 3002 O19 LIG 1 3.349 14.535 2.823 1.00 0.00 LIG ATOM 3003 C20 LIG 1 1.344 14.538 4.082 1.00 0.00 LIG ATOM 3004 O21 LIG 1 1.472 13.181 4.317 1.00 0.00 LIG ATOM 3005 C22 LIG 1 0.293 15.314 4.451 1.00 0.00 LIG ATOM 3006 H23 LIG 1 -2.928 15.125 5.905 1.00 0.00 LIG ATOM 3007 H24 LIG 1 -0.702 18.485 4.767 1.00 0.00 LIG ATOM 3008 H25 LIG 1 1.496 16.498 1.879 1.00 0.00 LIG ATOM 3009 H26 LIG 1 2.896 17.667 0.417 1.00 0.00 LIG ATOM 3010 H27 LIG 1 4.917 19.021 -0.020 1.00 0.00 LIG ATOM 3011 H28 LIG 1 7.194 19.707 2.637 1.00 0.00 LIG ATOM 3012 H29 LIG 1 5.886 18.178 5.115 1.00 0.00 LIG ATOM 3013 H30 LIG 1 4.028 17.269 4.535 1.00 0.00 LIG ATOM 3014 H31 LIG 1 0.619 12.904 4.702 1.00 0.00 LIG TER REMARK Energy: 38.5909 REMARK SimpleFitness: 38.5909 REMARK FullFitness: -1221.4218 REMARK InterFull: -15.0305 REMARK IntraFull: 60.5047 REMARK solvFull: -1436.53 REMARK surfFull: 169.634 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.53 REMARK deltaGcompsolvnonpol: 169.634 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.2503 REMARK deltaGligsolvnonpol: 7.48074 REMARK deltaGvdw: -15.0305 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7458425 REMARK Cluster: 27 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 33.601 11.425 11.899 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.457 11.282 10.788 1.00 0.00 LIG ATOM 2986 C12 LIG 1 34.022 10.644 9.623 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.713 10.172 9.545 1.00 0.00 LIG ATOM 2988 C15 LIG 1 31.844 10.326 10.633 1.00 0.00 LIG ATOM 2989 C17 LIG 1 32.284 10.945 11.803 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.893 15.011 16.254 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.895 15.152 15.563 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.144 16.456 15.578 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.018 16.646 14.848 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.373 17.714 14.917 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.650 15.642 14.010 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.245 14.428 13.888 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.728 13.574 12.907 1.00 0.00 LIG ATOM 2998 C9 LIG 1 34.002 12.173 13.147 1.00 0.00 LIG ATOM 2999 O14 LIG 1 32.294 9.563 8.379 1.00 0.00 LIG ATOM 3000 O16 LIG 1 30.537 9.884 10.573 1.00 0.00 LIG ATOM 3001 C18 LIG 1 35.411 11.861 13.631 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.972 10.791 13.441 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.973 12.877 14.561 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.153 12.547 15.202 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.310 14.059 14.665 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.522 17.232 16.232 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.797 15.844 13.373 1.00 0.00 LIG ATOM 3008 H25 LIG 1 33.343 11.850 13.961 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.470 11.669 10.828 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.695 10.528 8.782 1.00 0.00 LIG ATOM 3011 H28 LIG 1 31.369 9.312 8.559 1.00 0.00 LIG ATOM 3012 H29 LIG 1 30.144 10.128 11.430 1.00 0.00 LIG ATOM 3013 H30 LIG 1 31.603 11.077 12.638 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.379 13.330 15.740 1.00 0.00 LIG TER REMARK Energy: 38.5993 REMARK SimpleFitness: 38.5993 REMARK FullFitness: -1220.9802 REMARK InterFull: -14.6363 REMARK IntraFull: 60.4951 REMARK solvFull: -1436.45 REMARK surfFull: 169.611 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.45 REMARK deltaGcompsolvnonpol: 169.611 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.2659 REMARK deltaGligsolvnonpol: 7.4811 REMARK deltaGvdw: -14.6363 REMARK deltaGelec: 0.0 REMARK deltaG: -5.704907 REMARK Cluster: 27 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 33.543 11.389 11.814 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.379 11.267 10.684 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.926 10.636 9.521 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.620 10.153 9.466 1.00 0.00 LIG ATOM 2988 C15 LIG 1 31.771 10.290 10.571 1.00 0.00 LIG ATOM 2989 C17 LIG 1 32.229 10.900 11.739 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.897 14.882 16.196 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.896 15.044 15.514 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.162 16.357 15.547 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.031 16.567 14.830 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.398 17.640 14.918 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.645 15.577 13.984 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.228 14.360 13.839 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.696 13.525 12.849 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.965 12.120 13.065 1.00 0.00 LIG ATOM 2999 O14 LIG 1 32.186 9.544 8.304 1.00 0.00 LIG ATOM 3000 O16 LIG 1 30.467 9.839 10.533 1.00 0.00 LIG ATOM 3001 C18 LIG 1 35.379 11.793 13.525 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.933 10.723 13.310 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.954 12.788 14.469 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.138 12.441 15.092 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.296 13.970 14.603 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.554 17.121 16.206 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.788 15.796 13.358 1.00 0.00 LIG ATOM 3008 H25 LIG 1 33.316 11.788 13.883 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.389 11.661 10.709 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.583 10.535 8.666 1.00 0.00 LIG ATOM 3011 H28 LIG 1 31.271 9.272 8.505 1.00 0.00 LIG ATOM 3012 H29 LIG 1 30.090 10.070 11.400 1.00 0.00 LIG ATOM 3013 H30 LIG 1 31.565 11.017 12.589 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.372 13.213 15.644 1.00 0.00 LIG TER REMARK Energy: 38.5998 REMARK SimpleFitness: 38.5998 REMARK FullFitness: -1220.956 REMARK InterFull: -14.6351 REMARK IntraFull: 60.4981 REMARK solvFull: -1436.43 REMARK surfFull: 169.611 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.43 REMARK deltaGcompsolvnonpol: 169.611 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.2632 REMARK deltaGligsolvnonpol: 7.48124 REMARK deltaGvdw: -14.6351 REMARK deltaGelec: 0.0 REMARK deltaG: -5.703754 REMARK Cluster: 27 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 33.544 11.384 11.813 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.380 11.263 10.683 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.927 10.635 9.519 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.621 10.153 9.462 1.00 0.00 LIG ATOM 2988 C15 LIG 1 31.772 10.289 10.567 1.00 0.00 LIG ATOM 2989 C17 LIG 1 32.229 10.896 11.736 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.895 14.885 16.191 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.892 15.044 15.510 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.154 16.355 15.545 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.021 16.561 14.831 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.384 17.632 14.921 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.638 15.571 13.984 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.223 14.355 13.838 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.692 13.519 12.849 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.965 12.114 13.064 1.00 0.00 LIG ATOM 2999 O14 LIG 1 32.186 9.548 8.299 1.00 0.00 LIG ATOM 3000 O16 LIG 1 30.467 9.839 10.528 1.00 0.00 LIG ATOM 3001 C18 LIG 1 35.380 11.791 13.523 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.936 10.722 13.309 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.955 12.789 14.465 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.143 12.446 15.083 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.294 13.968 14.600 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.544 17.119 16.206 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.779 15.788 13.359 1.00 0.00 LIG ATOM 3008 H25 LIG 1 33.317 11.781 13.883 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.391 11.656 10.709 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.584 10.534 8.664 1.00 0.00 LIG ATOM 3011 H28 LIG 1 31.270 9.280 8.497 1.00 0.00 LIG ATOM 3012 H29 LIG 1 30.090 10.068 11.395 1.00 0.00 LIG ATOM 3013 H30 LIG 1 31.564 11.013 12.586 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.376 13.218 15.634 1.00 0.00 LIG TER REMARK Energy: 41.2221 REMARK SimpleFitness: 41.2221 REMARK FullFitness: -1218.2328 REMARK InterFull: -12.1403 REMARK IntraFull: 60.2095 REMARK solvFull: -1435.79 REMARK surfFull: 169.488 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1435.79 REMARK deltaGcompsolvnonpol: 169.488 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.6398 REMARK deltaGligsolvnonpol: 7.46808 REMARK deltaGvdw: -12.1403 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4771185 REMARK Cluster: 27 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 33.263 11.376 11.911 1.00 0.00 LIG ATOM 2985 C11 LIG 1 31.920 10.963 11.919 1.00 0.00 LIG ATOM 2986 C12 LIG 1 31.332 10.368 10.801 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.100 10.173 9.657 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.443 10.555 9.636 1.00 0.00 LIG ATOM 2989 C17 LIG 1 34.024 11.175 10.742 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.905 14.801 16.124 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.889 14.993 15.473 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.186 16.322 15.538 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.036 16.561 14.861 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.428 17.646 14.979 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.597 15.583 14.027 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.146 14.354 13.855 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.545 13.524 12.900 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.794 12.114 13.117 1.00 0.00 LIG ATOM 2999 O14 LIG 1 31.509 9.620 8.540 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.209 10.326 8.518 1.00 0.00 LIG ATOM 3001 C18 LIG 1 35.234 11.772 13.478 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.767 10.702 13.217 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.880 12.757 14.385 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.104 12.401 14.922 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.244 13.944 14.564 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.613 17.070 16.192 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.715 15.820 13.442 1.00 0.00 LIG ATOM 3008 H25 LIG 1 33.200 11.807 13.985 1.00 0.00 LIG ATOM 3009 H26 LIG 1 31.315 11.129 12.799 1.00 0.00 LIG ATOM 3010 H27 LIG 1 30.289 10.072 10.822 1.00 0.00 LIG ATOM 3011 H28 LIG 1 32.228 9.586 7.886 1.00 0.00 LIG ATOM 3012 H29 LIG 1 35.067 10.761 8.684 1.00 0.00 LIG ATOM 3013 H30 LIG 1 35.060 11.497 10.702 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.376 13.164 15.467 1.00 0.00 LIG TER REMARK Energy: 41.7124 REMARK SimpleFitness: 41.7124 REMARK FullFitness: -1214.1207 REMARK InterFull: -7.19249 REMARK IntraFull: 60.8537 REMARK solvFull: -1437.02 REMARK surfFull: 169.238 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1437.02 REMARK deltaGcompsolvnonpol: 169.238 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.3457 REMARK deltaGligsolvnonpol: 7.50325 REMARK deltaGvdw: -7.19249 REMARK deltaGelec: 0.0 REMARK deltaG: -5.0069065 REMARK Cluster: 27 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 33.067 12.015 11.742 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.215 10.899 11.699 1.00 0.00 LIG ATOM 2986 C12 LIG 1 31.829 10.338 10.478 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.298 10.893 9.287 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.139 12.014 9.315 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.538 12.564 10.533 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.889 14.910 16.106 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.850 15.195 15.527 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.226 16.550 15.721 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.060 16.898 15.124 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.535 18.014 15.327 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.509 15.993 14.275 1.00 0.00 LIG ATOM 2996 C7 LIG 1 33.967 14.743 14.008 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.243 14.009 13.063 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.487 12.580 13.075 1.00 0.00 LIG ATOM 2999 O14 LIG 1 31.909 10.315 8.093 1.00 0.00 LIG ATOM 3000 O16 LIG 1 33.568 12.611 8.147 1.00 0.00 LIG ATOM 3001 C18 LIG 1 34.894 12.129 13.421 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.351 11.044 13.086 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.619 13.012 14.369 1.00 0.00 LIG ATOM 3004 O21 LIG 1 36.818 12.533 14.865 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.087 14.236 14.612 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.736 17.231 16.387 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.608 16.315 13.762 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.838 12.164 13.853 1.00 0.00 LIG ATOM 3009 H26 LIG 1 31.847 10.470 12.625 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.167 9.480 10.464 1.00 0.00 LIG ATOM 3011 H28 LIG 1 31.327 9.576 8.345 1.00 0.00 LIG ATOM 3012 H29 LIG 1 33.177 12.061 7.446 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.203 13.422 10.549 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.169 13.250 15.429 1.00 0.00 LIG TER REMARK Energy: 42.1984 REMARK SimpleFitness: 42.1984 REMARK FullFitness: -1213.6238 REMARK InterFull: -11.7493 REMARK IntraFull: 60.1925 REMARK solvFull: -1431.29 REMARK surfFull: 169.223 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1431.29 REMARK deltaGcompsolvnonpol: 169.223 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7625 REMARK deltaGligsolvnonpol: 7.54362 REMARK deltaGvdw: -11.7493 REMARK deltaGelec: 0.0 REMARK deltaG: -5.1894355 REMARK Cluster: 27 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 33.353 11.973 11.809 1.00 0.00 LIG ATOM 2985 C11 LIG 1 32.464 10.907 11.589 1.00 0.00 LIG ATOM 2986 C12 LIG 1 32.127 10.515 10.289 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.671 11.201 9.202 1.00 0.00 LIG ATOM 2988 C15 LIG 1 33.557 12.265 9.410 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.911 12.641 10.703 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.084 14.956 16.104 1.00 0.00 LIG ATOM 2991 C2 LIG 1 35.995 15.171 15.590 1.00 0.00 LIG ATOM 2992 C3 LIG 1 35.328 16.506 15.775 1.00 0.00 LIG ATOM 2993 C4 LIG 1 34.117 16.785 15.236 1.00 0.00 LIG ATOM 2994 O5 LIG 1 33.555 17.883 15.437 1.00 0.00 LIG ATOM 2995 C6 LIG 1 33.557 15.828 14.451 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.053 14.591 14.193 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.294 13.801 13.325 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.686 12.409 13.211 1.00 0.00 LIG ATOM 2999 O14 LIG 1 32.319 10.814 7.926 1.00 0.00 LIG ATOM 3000 O16 LIG 1 34.085 12.985 8.358 1.00 0.00 LIG ATOM 3001 C18 LIG 1 35.114 12.032 13.559 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.627 10.980 13.201 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.808 12.951 14.493 1.00 0.00 LIG ATOM 3004 O21 LIG 1 37.031 12.524 14.979 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.232 14.156 14.734 1.00 0.00 LIG ATOM 3006 H23 LIG 1 35.846 17.230 16.390 1.00 0.00 LIG ATOM 3007 H24 LIG 1 32.611 16.091 13.991 1.00 0.00 LIG ATOM 3008 H25 LIG 1 33.056 11.857 13.916 1.00 0.00 LIG ATOM 3009 H26 LIG 1 32.019 10.392 12.433 1.00 0.00 LIG ATOM 3010 H27 LIG 1 31.435 9.695 10.130 1.00 0.00 LIG ATOM 3011 H28 LIG 1 32.793 11.445 7.355 1.00 0.00 LIG ATOM 3012 H29 LIG 1 34.809 13.500 8.758 1.00 0.00 LIG ATOM 3013 H30 LIG 1 34.593 13.470 10.864 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.363 13.265 15.523 1.00 0.00 LIG TER REMARK Energy: 42.6879 REMARK SimpleFitness: 42.6879 REMARK FullFitness: -1212.8241 REMARK InterFull: -6.74779 REMARK IntraFull: 60.5227 REMARK solvFull: -1436.08 REMARK surfFull: 169.481 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1436.08 REMARK deltaGcompsolvnonpol: 169.481 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.6299 REMARK deltaGligsolvnonpol: 7.5174 REMARK deltaGvdw: -6.74779 REMARK deltaGelec: 0.0 REMARK deltaG: -4.929464 REMARK Cluster: 27 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 32.957 12.576 10.953 1.00 0.00 LIG ATOM 2985 C11 LIG 1 33.845 12.883 9.901 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.447 12.756 8.568 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.150 12.335 8.278 1.00 0.00 LIG ATOM 2988 C15 LIG 1 31.255 12.035 9.313 1.00 0.00 LIG ATOM 2989 C17 LIG 1 31.655 12.152 10.645 1.00 0.00 LIG ATOM 2990 O1 LIG 1 37.039 12.761 15.965 1.00 0.00 LIG ATOM 2991 C2 LIG 1 36.282 13.558 15.431 1.00 0.00 LIG ATOM 2992 C3 LIG 1 36.239 14.992 15.886 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.372 15.889 15.357 1.00 0.00 LIG ATOM 2994 O5 LIG 1 35.343 17.072 15.757 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.537 15.441 14.382 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.529 14.204 13.823 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.696 14.024 12.711 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.398 12.642 12.393 1.00 0.00 LIG ATOM 2999 O14 LIG 1 31.773 12.220 6.955 1.00 0.00 LIG ATOM 3000 O16 LIG 1 29.971 11.604 9.045 1.00 0.00 LIG ATOM 3001 C18 LIG 1 34.491 11.622 12.648 1.00 0.00 LIG ATOM 3002 O19 LIG 1 34.497 10.518 12.121 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.465 11.978 13.708 1.00 0.00 LIG ATOM 3004 O21 LIG 1 36.457 11.051 13.971 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.341 13.201 14.282 1.00 0.00 LIG ATOM 3006 H23 LIG 1 36.922 15.278 16.676 1.00 0.00 LIG ATOM 3007 H24 LIG 1 33.868 16.182 13.959 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.562 12.347 13.037 1.00 0.00 LIG ATOM 3009 H26 LIG 1 34.859 13.199 10.124 1.00 0.00 LIG ATOM 3010 H27 LIG 1 34.148 12.969 7.770 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.842 11.935 6.992 1.00 0.00 LIG ATOM 3012 H29 LIG 1 29.569 11.447 9.917 1.00 0.00 LIG ATOM 3013 H30 LIG 1 30.967 11.904 11.447 1.00 0.00 LIG ATOM 3014 H31 LIG 1 36.986 11.442 14.693 1.00 0.00 LIG TER REMARK Energy: 42.1647 REMARK SimpleFitness: 42.1647 REMARK FullFitness: -1212.5793 REMARK InterFull: -6.41609 REMARK IntraFull: 60.4018 REMARK solvFull: -1435.77 REMARK surfFull: 169.205 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1435.77 REMARK deltaGcompsolvnonpol: 169.205 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.5222 REMARK deltaGligsolvnonpol: 7.49745 REMARK deltaGvdw: -6.41609 REMARK deltaGelec: 0.0 REMARK deltaG: -4.9099307 REMARK Cluster: 27 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 32.911 12.229 10.993 1.00 0.00 LIG ATOM 2985 C11 LIG 1 33.652 12.651 9.870 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.239 12.324 8.575 1.00 0.00 LIG ATOM 2987 C13 LIG 1 32.080 11.570 8.395 1.00 0.00 LIG ATOM 2988 C15 LIG 1 31.331 11.150 9.502 1.00 0.00 LIG ATOM 2989 C17 LIG 1 31.743 11.474 10.796 1.00 0.00 LIG ATOM 2990 O1 LIG 1 36.983 13.007 15.976 1.00 0.00 LIG ATOM 2991 C2 LIG 1 36.190 13.728 15.388 1.00 0.00 LIG ATOM 2992 C3 LIG 1 36.050 15.178 15.765 1.00 0.00 LIG ATOM 2993 C4 LIG 1 35.127 15.985 15.185 1.00 0.00 LIG ATOM 2994 O5 LIG 1 34.989 17.172 15.549 1.00 0.00 LIG ATOM 2995 C6 LIG 1 34.370 15.449 14.192 1.00 0.00 LIG ATOM 2996 C7 LIG 1 34.442 14.182 13.708 1.00 0.00 LIG ATOM 2997 O8 LIG 1 33.636 13.882 12.600 1.00 0.00 LIG ATOM 2998 C9 LIG 1 33.410 12.464 12.395 1.00 0.00 LIG ATOM 2999 O14 LIG 1 31.695 11.234 7.113 1.00 0.00 LIG ATOM 3000 O16 LIG 1 30.188 10.391 9.340 1.00 0.00 LIG ATOM 3001 C18 LIG 1 34.593 11.555 12.667 1.00 0.00 LIG ATOM 3002 O19 LIG 1 34.698 10.443 12.171 1.00 0.00 LIG ATOM 3003 C20 LIG 1 35.516 12.017 13.731 1.00 0.00 LIG ATOM 3004 O21 LIG 1 36.552 11.164 14.065 1.00 0.00 LIG ATOM 3005 C22 LIG 1 35.300 13.256 14.240 1.00 0.00 LIG ATOM 3006 H23 LIG 1 36.687 15.541 16.561 1.00 0.00 LIG ATOM 3007 H24 LIG 1 33.671 16.124 13.712 1.00 0.00 LIG ATOM 3008 H25 LIG 1 32.629 12.167 13.104 1.00 0.00 LIG ATOM 3009 H26 LIG 1 34.571 13.211 10.010 1.00 0.00 LIG ATOM 3010 H27 LIG 1 33.830 12.637 7.722 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.866 10.738 7.239 1.00 0.00 LIG ATOM 3012 H29 LIG 1 29.867 10.212 10.240 1.00 0.00 LIG ATOM 3013 H30 LIG 1 31.177 11.126 11.653 1.00 0.00 LIG ATOM 3014 H31 LIG 1 37.037 11.619 14.781 1.00 0.00 LIG TER REMARK Energy: 48.8733 REMARK SimpleFitness: 48.8733 REMARK FullFitness: -1220.5427 REMARK InterFull: -19.8056 REMARK IntraFull: 59.5278 REMARK solvFull: -1432.71 REMARK surfFull: 172.445 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.71 REMARK deltaGcompsolvnonpol: 172.445 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7491 REMARK deltaGligsolvnonpol: 7.49046 REMARK deltaGvdw: -19.8056 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7294507 REMARK Cluster: 28 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 34.431 -4.233 7.462 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.129 -4.550 6.127 1.00 0.00 LIG ATOM 2986 C12 LIG 1 32.824 -4.448 5.638 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.806 -4.024 6.489 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.087 -3.692 7.819 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.389 -3.811 8.311 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.940 -4.617 10.925 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.139 -5.414 10.457 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.381 -6.895 10.563 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.515 -7.807 10.055 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.730 -9.034 10.158 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.404 -7.329 9.438 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.076 -6.025 9.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.879 -5.762 8.575 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.840 -4.450 7.959 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.516 -3.963 6.003 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.087 -3.249 8.665 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.363 -3.321 8.835 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.981 -2.163 8.749 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.523 -3.693 9.689 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.094 -2.686 10.445 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.855 -5.008 9.737 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.283 -7.208 11.074 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.719 -8.074 9.049 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.507 -4.476 7.090 1.00 0.00 LIG ATOM 3009 H26 LIG 1 34.916 -4.900 5.467 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.606 -4.710 4.608 1.00 0.00 LIG ATOM 3011 H28 LIG 1 29.990 -3.687 6.774 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.538 -3.014 9.500 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.603 -3.582 9.348 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.831 -3.115 10.924 1.00 0.00 LIG TER REMARK Energy: 48.8733 REMARK SimpleFitness: 48.8733 REMARK FullFitness: -1220.5427 REMARK InterFull: -19.8056 REMARK IntraFull: 59.5278 REMARK solvFull: -1432.71 REMARK surfFull: 172.445 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.71 REMARK deltaGcompsolvnonpol: 172.445 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7491 REMARK deltaGligsolvnonpol: 7.49046 REMARK deltaGvdw: -19.8056 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7294507 REMARK Cluster: 28 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 34.431 -4.233 7.462 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.129 -4.550 6.127 1.00 0.00 LIG ATOM 2986 C12 LIG 1 32.824 -4.448 5.638 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.806 -4.024 6.489 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.087 -3.692 7.819 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.389 -3.811 8.311 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.940 -4.617 10.925 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.139 -5.414 10.457 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.381 -6.895 10.563 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.515 -7.807 10.055 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.730 -9.034 10.158 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.404 -7.329 9.438 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.076 -6.025 9.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.879 -5.762 8.575 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.840 -4.450 7.959 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.516 -3.963 6.003 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.087 -3.249 8.665 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.363 -3.321 8.835 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.981 -2.163 8.749 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.523 -3.693 9.689 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.094 -2.686 10.445 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.855 -5.008 9.737 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.283 -7.208 11.074 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.719 -8.074 9.049 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.507 -4.476 7.090 1.00 0.00 LIG ATOM 3009 H26 LIG 1 34.916 -4.900 5.467 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.606 -4.710 4.608 1.00 0.00 LIG ATOM 3011 H28 LIG 1 29.990 -3.687 6.774 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.538 -3.014 9.500 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.603 -3.582 9.348 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.831 -3.115 10.924 1.00 0.00 LIG TER REMARK Energy: 48.8733 REMARK SimpleFitness: 48.8733 REMARK FullFitness: -1220.5427 REMARK InterFull: -19.8056 REMARK IntraFull: 59.5278 REMARK solvFull: -1432.71 REMARK surfFull: 172.445 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.71 REMARK deltaGcompsolvnonpol: 172.445 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7491 REMARK deltaGligsolvnonpol: 7.49046 REMARK deltaGvdw: -19.8056 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7294507 REMARK Cluster: 28 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 34.431 -4.233 7.462 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.129 -4.550 6.127 1.00 0.00 LIG ATOM 2986 C12 LIG 1 32.824 -4.448 5.638 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.806 -4.024 6.489 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.087 -3.692 7.819 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.389 -3.811 8.311 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.940 -4.617 10.925 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.139 -5.414 10.457 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.381 -6.895 10.563 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.515 -7.807 10.055 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.730 -9.034 10.158 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.404 -7.329 9.438 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.076 -6.025 9.255 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.879 -5.762 8.575 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.840 -4.450 7.959 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.516 -3.963 6.003 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.087 -3.249 8.665 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.363 -3.321 8.835 1.00 0.00 LIG ATOM 3002 O19 LIG 1 35.981 -2.163 8.749 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.523 -3.693 9.689 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.094 -2.686 10.445 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.855 -5.008 9.737 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.283 -7.208 11.074 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.719 -8.074 9.049 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.507 -4.476 7.090 1.00 0.00 LIG ATOM 3009 H26 LIG 1 34.916 -4.900 5.467 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.606 -4.710 4.608 1.00 0.00 LIG ATOM 3011 H28 LIG 1 29.990 -3.687 6.774 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.538 -3.014 9.500 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.603 -3.582 9.348 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.831 -3.115 10.924 1.00 0.00 LIG TER REMARK Energy: 48.8413 REMARK SimpleFitness: 48.8413 REMARK FullFitness: -1220.5281 REMARK InterFull: -19.7359 REMARK IntraFull: 59.4968 REMARK solvFull: -1432.72 REMARK surfFull: 172.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.72 REMARK deltaGcompsolvnonpol: 172.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7568 REMARK deltaGligsolvnonpol: 7.49138 REMARK deltaGvdw: -19.7359 REMARK deltaGelec: 0.0 REMARK deltaG: -5.724411 REMARK Cluster: 28 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 34.570 -4.199 7.492 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.297 -4.502 6.147 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.003 -4.398 5.631 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.965 -3.988 6.466 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.216 -3.671 7.806 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.508 -3.790 8.324 1.00 0.00 LIG ATOM 2990 O1 LIG 1 40.019 -4.596 11.048 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.225 -5.391 10.565 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.464 -6.873 10.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.605 -7.782 10.150 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.815 -9.009 10.256 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.506 -7.301 9.513 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.182 -5.997 9.327 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.996 -5.732 8.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.969 -4.419 8.015 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.686 -3.926 5.954 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.195 -3.245 8.634 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.476 -3.292 8.902 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.097 -2.133 8.810 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.624 -3.666 9.772 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.193 -2.660 10.529 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.954 -4.982 9.823 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.355 -7.188 11.199 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.827 -8.045 9.111 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.652 -4.444 7.158 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.099 -4.840 5.499 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.807 -4.649 4.595 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.142 -3.662 6.717 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.624 -3.019 9.482 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.698 -3.572 9.369 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.922 -3.090 11.017 1.00 0.00 LIG TER REMARK Energy: 48.8413 REMARK SimpleFitness: 48.8413 REMARK FullFitness: -1220.5281 REMARK InterFull: -19.7359 REMARK IntraFull: 59.4968 REMARK solvFull: -1432.72 REMARK surfFull: 172.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.72 REMARK deltaGcompsolvnonpol: 172.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7568 REMARK deltaGligsolvnonpol: 7.49138 REMARK deltaGvdw: -19.7359 REMARK deltaGelec: 0.0 REMARK deltaG: -5.724411 REMARK Cluster: 28 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 34.570 -4.199 7.492 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.297 -4.502 6.147 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.003 -4.398 5.631 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.965 -3.988 6.466 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.216 -3.671 7.806 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.508 -3.790 8.324 1.00 0.00 LIG ATOM 2990 O1 LIG 1 40.019 -4.596 11.048 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.225 -5.391 10.565 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.464 -6.873 10.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.605 -7.782 10.150 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.815 -9.009 10.256 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.506 -7.301 9.513 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.182 -5.997 9.327 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.996 -5.732 8.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.969 -4.419 8.015 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.686 -3.926 5.954 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.195 -3.245 8.634 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.476 -3.292 8.902 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.097 -2.133 8.810 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.624 -3.666 9.772 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.193 -2.660 10.529 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.954 -4.982 9.823 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.355 -7.188 11.199 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.827 -8.045 9.111 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.652 -4.444 7.158 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.099 -4.840 5.499 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.807 -4.649 4.595 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.142 -3.662 6.717 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.624 -3.019 9.482 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.698 -3.572 9.369 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.922 -3.090 11.017 1.00 0.00 LIG TER REMARK Energy: 48.8413 REMARK SimpleFitness: 48.8413 REMARK FullFitness: -1220.5281 REMARK InterFull: -19.7359 REMARK IntraFull: 59.4968 REMARK solvFull: -1432.72 REMARK surfFull: 172.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.72 REMARK deltaGcompsolvnonpol: 172.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7568 REMARK deltaGligsolvnonpol: 7.49138 REMARK deltaGvdw: -19.7359 REMARK deltaGelec: 0.0 REMARK deltaG: -5.724411 REMARK Cluster: 28 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 34.570 -4.199 7.492 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.297 -4.502 6.147 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.003 -4.398 5.631 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.965 -3.988 6.466 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.216 -3.671 7.806 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.508 -3.790 8.324 1.00 0.00 LIG ATOM 2990 O1 LIG 1 40.019 -4.596 11.048 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.225 -5.391 10.565 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.464 -6.873 10.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.605 -7.782 10.150 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.815 -9.009 10.256 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.506 -7.301 9.513 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.182 -5.997 9.327 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.996 -5.732 8.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.969 -4.419 8.015 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.686 -3.926 5.954 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.195 -3.245 8.634 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.476 -3.292 8.902 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.097 -2.133 8.810 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.624 -3.666 9.772 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.193 -2.660 10.529 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.954 -4.982 9.823 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.355 -7.188 11.199 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.827 -8.045 9.111 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.652 -4.444 7.158 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.099 -4.840 5.499 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.807 -4.649 4.595 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.142 -3.662 6.717 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.624 -3.019 9.482 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.698 -3.572 9.369 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.922 -3.090 11.017 1.00 0.00 LIG TER REMARK Energy: 48.8413 REMARK SimpleFitness: 48.8413 REMARK FullFitness: -1220.5281 REMARK InterFull: -19.7359 REMARK IntraFull: 59.4968 REMARK solvFull: -1432.72 REMARK surfFull: 172.431 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.72 REMARK deltaGcompsolvnonpol: 172.431 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7568 REMARK deltaGligsolvnonpol: 7.49138 REMARK deltaGvdw: -19.7359 REMARK deltaGelec: 0.0 REMARK deltaG: -5.724411 REMARK Cluster: 28 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 34.570 -4.199 7.492 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.297 -4.502 6.147 1.00 0.00 LIG ATOM 2986 C12 LIG 1 33.003 -4.398 5.631 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.965 -3.988 6.466 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.216 -3.671 7.806 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.508 -3.790 8.324 1.00 0.00 LIG ATOM 2990 O1 LIG 1 40.019 -4.596 11.048 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.225 -5.391 10.565 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.464 -6.873 10.672 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.605 -7.782 10.150 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.815 -9.009 10.256 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.506 -7.301 9.513 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.182 -5.997 9.327 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.996 -5.732 8.629 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.969 -4.419 8.015 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.686 -3.926 5.954 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.195 -3.245 8.634 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.476 -3.292 8.902 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.097 -2.133 8.810 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.624 -3.666 9.772 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.193 -2.660 10.529 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.954 -4.982 9.823 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.355 -7.188 11.199 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.827 -8.045 9.111 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.652 -4.444 7.158 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.099 -4.840 5.499 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.807 -4.649 4.595 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.142 -3.662 6.717 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.624 -3.019 9.482 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.698 -3.572 9.369 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.922 -3.090 11.017 1.00 0.00 LIG TER REMARK Energy: 48.8478 REMARK SimpleFitness: 48.8478 REMARK FullFitness: -1220.5034 REMARK InterFull: -19.7443 REMARK IntraFull: 59.5078 REMARK solvFull: -1432.7 REMARK surfFull: 172.433 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1432.7 REMARK deltaGcompsolvnonpol: 172.433 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.7602 REMARK deltaGligsolvnonpol: 7.49105 REMARK deltaGvdw: -19.7443 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7235518 REMARK Cluster: 28 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 34.532 -4.213 7.485 1.00 0.00 LIG ATOM 2985 C11 LIG 1 34.254 -4.516 6.141 1.00 0.00 LIG ATOM 2986 C12 LIG 1 32.957 -4.414 5.632 1.00 0.00 LIG ATOM 2987 C13 LIG 1 31.923 -4.006 6.472 1.00 0.00 LIG ATOM 2988 C15 LIG 1 32.179 -3.690 7.811 1.00 0.00 LIG ATOM 2989 C17 LIG 1 33.474 -3.807 8.323 1.00 0.00 LIG ATOM 2990 O1 LIG 1 39.995 -4.590 11.023 1.00 0.00 LIG ATOM 2991 C2 LIG 1 39.204 -5.388 10.539 1.00 0.00 LIG ATOM 2992 C3 LIG 1 39.451 -6.869 10.643 1.00 0.00 LIG ATOM 2993 C4 LIG 1 38.596 -7.782 10.119 1.00 0.00 LIG ATOM 2994 O5 LIG 1 38.815 -9.008 10.219 1.00 0.00 LIG ATOM 2995 C6 LIG 1 37.492 -7.305 9.489 1.00 0.00 LIG ATOM 2996 C7 LIG 1 37.160 -6.002 9.307 1.00 0.00 LIG ATOM 2997 O8 LIG 1 35.971 -5.741 8.613 1.00 0.00 LIG ATOM 2998 C9 LIG 1 35.935 -4.427 8.002 1.00 0.00 LIG ATOM 2999 O14 LIG 1 30.642 -3.942 5.964 1.00 0.00 LIG ATOM 3000 O16 LIG 1 31.162 -3.266 8.645 1.00 0.00 LIG ATOM 3001 C18 LIG 1 36.440 -3.299 8.889 1.00 0.00 LIG ATOM 3002 O19 LIG 1 36.055 -2.142 8.802 1.00 0.00 LIG ATOM 3003 C20 LIG 1 37.591 -3.670 9.757 1.00 0.00 LIG ATOM 3004 O21 LIG 1 38.149 -2.665 10.523 1.00 0.00 LIG ATOM 3005 C22 LIG 1 37.928 -4.984 9.804 1.00 0.00 LIG ATOM 3006 H23 LIG 1 40.346 -7.180 11.166 1.00 0.00 LIG ATOM 3007 H24 LIG 1 36.816 -8.051 9.087 1.00 0.00 LIG ATOM 3008 H25 LIG 1 36.614 -4.447 7.142 1.00 0.00 LIG ATOM 3009 H26 LIG 1 35.053 -4.852 5.490 1.00 0.00 LIG ATOM 3010 H27 LIG 1 32.757 -4.665 4.596 1.00 0.00 LIG ATOM 3011 H28 LIG 1 30.100 -3.682 6.731 1.00 0.00 LIG ATOM 3012 H29 LIG 1 31.596 -3.035 9.489 1.00 0.00 LIG ATOM 3013 H30 LIG 1 33.669 -3.588 9.366 1.00 0.00 LIG ATOM 3014 H31 LIG 1 38.878 -3.092 11.013 1.00 0.00 LIG TER REMARK Energy: 37.7787 REMARK SimpleFitness: 37.7787 REMARK FullFitness: -1220.3898 REMARK InterFull: -38.8383 REMARK IntraFull: 59.7925 REMARK solvFull: -1412.35 REMARK surfFull: 171.006 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.35 REMARK deltaGcompsolvnonpol: 171.006 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5995 REMARK deltaGligsolvnonpol: 7.48114 REMARK deltaGvdw: -38.8383 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4283175 REMARK Cluster: 29 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 7.551 -3.173 9.859 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.768 -2.693 9.346 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.488 -3.417 8.395 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.982 -4.630 7.933 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.778 -5.133 8.441 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.073 -4.421 9.414 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.686 -0.586 14.417 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.814 -1.059 14.385 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.705 -0.999 15.596 1.00 0.00 LIG ATOM 2993 C4 LIG 1 6.992 -1.424 15.570 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.753 -1.254 16.547 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.393 -2.084 14.451 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.698 -2.206 13.290 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.353 -2.813 12.210 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.853 -2.362 10.923 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.688 -5.322 6.970 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.263 -6.335 7.996 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.335 -2.344 10.810 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.732 -2.448 9.750 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.643 -1.918 12.059 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.278 -1.718 11.985 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.413 -1.752 13.165 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.289 -0.532 16.479 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.404 -2.475 14.468 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.155 -1.317 10.794 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.153 -1.739 9.683 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.423 -3.024 8.009 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.158 -6.124 6.816 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.439 -6.461 8.497 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.148 -4.821 9.815 1.00 0.00 LIG ATOM 3014 H31 LIG 1 3.018 -1.388 12.866 1.00 0.00 LIG TER REMARK Energy: 37.8183 REMARK SimpleFitness: 37.8183 REMARK FullFitness: -1220.3821 REMARK InterFull: -38.9971 REMARK IntraFull: 59.8329 REMARK solvFull: -1412.21 REMARK surfFull: 170.992 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.21 REMARK deltaGcompsolvnonpol: 170.992 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5693 REMARK deltaGligsolvnonpol: 7.4768 REMARK deltaGvdw: -38.9971 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4375324 REMARK Cluster: 29 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 7.503 -3.136 9.904 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.721 -2.656 9.393 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.440 -3.373 8.435 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.928 -4.580 7.962 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.721 -5.082 8.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.021 -4.378 9.446 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.672 -0.614 14.530 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.804 -1.073 14.478 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -1.020 15.680 1.00 0.00 LIG ATOM 2993 C4 LIG 1 7.001 -1.423 15.631 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.772 -1.255 16.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.399 -2.058 14.498 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.688 -2.186 13.348 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.332 -2.784 12.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.812 -2.334 10.979 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.629 -5.262 6.990 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.198 -6.275 8.004 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.293 -2.326 10.886 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.677 -2.432 9.834 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.615 -1.907 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.248 -1.713 12.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.397 -1.743 13.242 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.296 -0.573 16.575 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.417 -2.431 14.495 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.105 -1.285 10.848 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.109 -1.706 9.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.375 -2.979 8.053 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.092 -6.058 6.825 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.369 -6.398 8.499 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.096 -4.779 9.844 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.997 -1.392 12.976 1.00 0.00 LIG TER REMARK Energy: 37.8183 REMARK SimpleFitness: 37.8183 REMARK FullFitness: -1220.3821 REMARK InterFull: -38.9971 REMARK IntraFull: 59.8329 REMARK solvFull: -1412.21 REMARK surfFull: 170.992 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.21 REMARK deltaGcompsolvnonpol: 170.992 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5693 REMARK deltaGligsolvnonpol: 7.4768 REMARK deltaGvdw: -38.9971 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4375324 REMARK Cluster: 29 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 7.503 -3.136 9.904 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.721 -2.656 9.393 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.440 -3.373 8.435 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.928 -4.580 7.962 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.721 -5.082 8.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.021 -4.378 9.446 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.672 -0.614 14.530 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.804 -1.073 14.478 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -1.020 15.680 1.00 0.00 LIG ATOM 2993 C4 LIG 1 7.001 -1.423 15.631 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.772 -1.255 16.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.399 -2.058 14.498 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.688 -2.186 13.348 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.332 -2.784 12.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.812 -2.334 10.979 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.629 -5.262 6.990 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.198 -6.275 8.004 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.293 -2.326 10.886 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.677 -2.432 9.834 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.615 -1.907 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.248 -1.713 12.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.397 -1.743 13.242 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.296 -0.573 16.575 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.417 -2.431 14.495 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.105 -1.285 10.848 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.109 -1.706 9.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.375 -2.979 8.053 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.092 -6.058 6.825 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.369 -6.398 8.499 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.096 -4.779 9.844 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.997 -1.392 12.976 1.00 0.00 LIG TER REMARK Energy: 37.8183 REMARK SimpleFitness: 37.8183 REMARK FullFitness: -1220.3821 REMARK InterFull: -38.9971 REMARK IntraFull: 59.8329 REMARK solvFull: -1412.21 REMARK surfFull: 170.992 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.21 REMARK deltaGcompsolvnonpol: 170.992 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5693 REMARK deltaGligsolvnonpol: 7.4768 REMARK deltaGvdw: -38.9971 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4375324 REMARK Cluster: 29 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 7.503 -3.136 9.904 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.721 -2.656 9.393 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.440 -3.373 8.435 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.928 -4.580 7.962 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.721 -5.082 8.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.021 -4.378 9.446 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.672 -0.614 14.530 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.804 -1.073 14.478 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -1.020 15.680 1.00 0.00 LIG ATOM 2993 C4 LIG 1 7.001 -1.423 15.631 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.772 -1.255 16.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.399 -2.058 14.498 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.688 -2.186 13.348 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.332 -2.784 12.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.812 -2.334 10.979 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.629 -5.262 6.990 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.198 -6.275 8.004 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.293 -2.326 10.886 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.677 -2.432 9.834 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.615 -1.907 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.248 -1.713 12.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.397 -1.743 13.242 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.296 -0.573 16.575 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.417 -2.431 14.495 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.105 -1.285 10.848 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.109 -1.706 9.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.375 -2.979 8.053 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.092 -6.058 6.825 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.369 -6.398 8.499 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.096 -4.779 9.844 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.997 -1.392 12.976 1.00 0.00 LIG TER REMARK Energy: 37.8183 REMARK SimpleFitness: 37.8183 REMARK FullFitness: -1220.3821 REMARK InterFull: -38.9971 REMARK IntraFull: 59.8329 REMARK solvFull: -1412.21 REMARK surfFull: 170.992 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.21 REMARK deltaGcompsolvnonpol: 170.992 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5693 REMARK deltaGligsolvnonpol: 7.4768 REMARK deltaGvdw: -38.9971 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4375324 REMARK Cluster: 29 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 7.503 -3.136 9.904 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.721 -2.656 9.393 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.440 -3.373 8.435 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.928 -4.580 7.962 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.721 -5.082 8.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.021 -4.378 9.446 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.672 -0.614 14.530 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.804 -1.073 14.478 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -1.020 15.680 1.00 0.00 LIG ATOM 2993 C4 LIG 1 7.001 -1.423 15.631 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.772 -1.255 16.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.399 -2.058 14.498 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.688 -2.186 13.348 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.332 -2.784 12.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.812 -2.334 10.979 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.629 -5.262 6.990 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.198 -6.275 8.004 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.293 -2.326 10.886 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.677 -2.432 9.834 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.615 -1.907 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.248 -1.713 12.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.397 -1.743 13.242 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.296 -0.573 16.575 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.417 -2.431 14.495 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.105 -1.285 10.848 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.109 -1.706 9.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.375 -2.979 8.053 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.092 -6.058 6.825 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.369 -6.398 8.499 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.096 -4.779 9.844 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.997 -1.392 12.976 1.00 0.00 LIG TER REMARK Energy: 37.8183 REMARK SimpleFitness: 37.8183 REMARK FullFitness: -1220.3821 REMARK InterFull: -38.9971 REMARK IntraFull: 59.8329 REMARK solvFull: -1412.21 REMARK surfFull: 170.992 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.21 REMARK deltaGcompsolvnonpol: 170.992 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5693 REMARK deltaGligsolvnonpol: 7.4768 REMARK deltaGvdw: -38.9971 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4375324 REMARK Cluster: 29 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 7.503 -3.136 9.904 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.721 -2.656 9.393 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.440 -3.373 8.435 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.928 -4.580 7.962 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.721 -5.082 8.465 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.021 -4.378 9.446 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.672 -0.614 14.530 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.804 -1.073 14.478 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -1.020 15.680 1.00 0.00 LIG ATOM 2993 C4 LIG 1 7.001 -1.423 15.631 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.772 -1.255 16.602 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.399 -2.058 14.498 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.688 -2.186 13.348 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.332 -2.784 12.257 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.812 -2.334 10.979 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.629 -5.262 6.990 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.198 -6.275 8.004 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.293 -2.326 10.886 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.677 -2.432 9.834 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.615 -1.907 12.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.248 -1.713 12.088 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.397 -1.743 13.242 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.296 -0.573 16.575 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.417 -2.431 14.495 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.105 -1.285 10.848 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.109 -1.706 9.737 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.375 -2.979 8.053 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.092 -6.058 6.825 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.369 -6.398 8.499 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.096 -4.779 9.844 1.00 0.00 LIG ATOM 3014 H31 LIG 1 2.997 -1.392 12.976 1.00 0.00 LIG TER REMARK Energy: 37.7781 REMARK SimpleFitness: 37.7781 REMARK FullFitness: -1220.3573 REMARK InterFull: -38.8259 REMARK IntraFull: 59.8095 REMARK solvFull: -1412.34 REMARK surfFull: 170.999 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.34 REMARK deltaGcompsolvnonpol: 170.999 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5879 REMARK deltaGligsolvnonpol: 7.48039 REMARK deltaGvdw: -38.8259 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4278336 REMARK Cluster: 29 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 7.555 -3.187 9.840 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.780 -2.718 9.336 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.497 -3.444 8.383 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.979 -4.650 7.913 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.768 -5.142 8.413 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.067 -4.429 9.386 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.691 -0.580 14.384 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.818 -1.055 14.355 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -0.990 15.567 1.00 0.00 LIG ATOM 2993 C4 LIG 1 6.993 -1.423 15.545 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.753 -1.251 16.523 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.391 -2.092 14.431 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.699 -2.216 13.269 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.353 -2.826 12.191 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.860 -2.374 10.903 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.682 -5.343 6.948 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.241 -6.336 7.958 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.342 -2.347 10.785 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.742 -2.446 9.723 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.647 -1.925 12.034 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.281 -1.726 11.958 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.416 -1.758 13.140 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.294 -0.515 16.445 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.401 -2.487 14.451 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.168 -1.330 10.774 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.173 -1.770 9.680 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.437 -3.059 8.003 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.142 -6.137 6.787 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.413 -6.455 8.454 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.136 -4.821 9.781 1.00 0.00 LIG ATOM 3014 H31 LIG 1 3.021 -1.395 12.839 1.00 0.00 LIG TER REMARK Energy: 37.7781 REMARK SimpleFitness: 37.7781 REMARK FullFitness: -1220.3573 REMARK InterFull: -38.8259 REMARK IntraFull: 59.8095 REMARK solvFull: -1412.34 REMARK surfFull: 170.999 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1412.34 REMARK deltaGcompsolvnonpol: 170.999 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5879 REMARK deltaGligsolvnonpol: 7.48039 REMARK deltaGvdw: -38.8259 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4278336 REMARK Cluster: 29 REMARK ClusterRank: 7 ATOM 2984 C10 LIG 1 7.555 -3.187 9.840 1.00 0.00 LIG ATOM 2985 C11 LIG 1 8.780 -2.718 9.336 1.00 0.00 LIG ATOM 2986 C12 LIG 1 9.497 -3.444 8.383 1.00 0.00 LIG ATOM 2987 C13 LIG 1 8.979 -4.650 7.913 1.00 0.00 LIG ATOM 2988 C15 LIG 1 7.768 -5.142 8.413 1.00 0.00 LIG ATOM 2989 C17 LIG 1 7.067 -4.429 9.386 1.00 0.00 LIG ATOM 2990 O1 LIG 1 3.691 -0.580 14.384 1.00 0.00 LIG ATOM 2991 C2 LIG 1 4.818 -1.055 14.355 1.00 0.00 LIG ATOM 2992 C3 LIG 1 5.708 -0.990 15.567 1.00 0.00 LIG ATOM 2993 C4 LIG 1 6.993 -1.423 15.545 1.00 0.00 LIG ATOM 2994 O5 LIG 1 7.753 -1.251 16.523 1.00 0.00 LIG ATOM 2995 C6 LIG 1 7.391 -2.092 14.431 1.00 0.00 LIG ATOM 2996 C7 LIG 1 6.699 -2.216 13.269 1.00 0.00 LIG ATOM 2997 O8 LIG 1 7.353 -2.826 12.191 1.00 0.00 LIG ATOM 2998 C9 LIG 1 6.860 -2.374 10.903 1.00 0.00 LIG ATOM 2999 O14 LIG 1 9.682 -5.343 6.948 1.00 0.00 LIG ATOM 3000 O16 LIG 1 7.241 -6.336 7.958 1.00 0.00 LIG ATOM 3001 C18 LIG 1 5.342 -2.347 10.785 1.00 0.00 LIG ATOM 3002 O19 LIG 1 4.742 -2.446 9.723 1.00 0.00 LIG ATOM 3003 C20 LIG 1 4.647 -1.925 12.034 1.00 0.00 LIG ATOM 3004 O21 LIG 1 3.281 -1.726 11.958 1.00 0.00 LIG ATOM 3005 C22 LIG 1 5.416 -1.758 13.140 1.00 0.00 LIG ATOM 3006 H23 LIG 1 5.294 -0.515 16.445 1.00 0.00 LIG ATOM 3007 H24 LIG 1 8.401 -2.487 14.451 1.00 0.00 LIG ATOM 3008 H25 LIG 1 7.168 -1.330 10.774 1.00 0.00 LIG ATOM 3009 H26 LIG 1 9.173 -1.770 9.680 1.00 0.00 LIG ATOM 3010 H27 LIG 1 10.437 -3.059 8.003 1.00 0.00 LIG ATOM 3011 H28 LIG 1 9.142 -6.137 6.787 1.00 0.00 LIG ATOM 3012 H29 LIG 1 6.413 -6.455 8.454 1.00 0.00 LIG ATOM 3013 H30 LIG 1 6.136 -4.821 9.781 1.00 0.00 LIG ATOM 3014 H31 LIG 1 3.021 -1.395 12.839 1.00 0.00 LIG TER REMARK Energy: 39.3608 REMARK SimpleFitness: 39.3608 REMARK FullFitness: -1216.5509 REMARK InterFull: -24.7919 REMARK IntraFull: 65.3631 REMARK solvFull: -1427.16 REMARK surfFull: 170.038 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.16 REMARK deltaGcompsolvnonpol: 170.038 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.9428 REMARK deltaGligsolvnonpol: 7.49399 REMARK deltaGvdw: -24.7919 REMARK deltaGelec: 0.0 REMARK deltaG: -5.955282 REMARK Cluster: 30 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 18.266 6.237 9.153 1.00 0.00 LIG ATOM 2985 C11 LIG 1 17.988 4.859 9.177 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.017 3.915 9.226 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.343 4.347 9.230 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.639 5.716 9.254 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.608 6.659 9.239 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.204 10.256 9.369 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.220 10.185 8.691 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.343 10.959 7.404 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.432 10.846 6.603 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.449 11.345 5.457 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.504 10.184 7.115 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.479 9.345 8.183 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.531 8.425 8.313 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.117 7.204 8.991 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.344 3.395 9.203 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.944 6.168 9.299 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.375 7.466 10.291 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.409 6.720 11.261 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.381 8.573 10.187 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.502 8.745 11.238 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.427 9.328 9.059 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.470 11.510 7.080 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.372 10.130 6.468 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.398 6.711 8.328 1.00 0.00 LIG ATOM 3009 H26 LIG 1 16.960 4.517 9.133 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.779 2.857 9.222 1.00 0.00 LIG ATOM 3011 H28 LIG 1 20.883 2.539 9.259 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.882 7.138 9.296 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.843 7.717 9.239 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.897 9.457 10.955 1.00 0.00 LIG TER REMARK Energy: 39.4153 REMARK SimpleFitness: 39.4153 REMARK FullFitness: -1216.3566 REMARK InterFull: -24.5369 REMARK IntraFull: 65.2443 REMARK solvFull: -1427.09 REMARK surfFull: 170.026 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.09 REMARK deltaGcompsolvnonpol: 170.026 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -46.9915 REMARK deltaGligsolvnonpol: 7.4933 REMARK deltaGvdw: -24.5369 REMARK deltaGelec: 0.0 REMARK deltaG: -5.92496 REMARK Cluster: 30 REMARK ClusterRank: 1 ATOM 2984 C10 LIG 1 18.354 6.223 9.165 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.111 4.838 9.186 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.164 3.921 9.227 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.478 4.385 9.229 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.741 5.761 9.252 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.685 6.678 9.242 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.219 10.143 9.464 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.227 10.096 8.773 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.323 10.886 7.493 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.406 10.802 6.678 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.403 11.316 5.539 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.492 10.149 7.169 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.493 9.297 8.228 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.561 8.392 8.336 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.178 7.160 9.013 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.500 3.456 9.208 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.034 6.244 9.294 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.443 7.400 10.322 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.496 6.646 11.284 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.436 8.496 10.241 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.592 8.672 11.321 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.454 9.257 9.117 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.437 11.427 7.185 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.353 10.114 6.511 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.466 6.651 8.354 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.092 4.469 9.147 1.00 0.00 LIG ATOM 3010 H27 LIG 1 18.952 2.857 9.225 1.00 0.00 LIG ATOM 3011 H28 LIG 1 21.057 2.589 9.243 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.948 7.213 9.297 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.894 7.742 9.243 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.980 9.385 11.057 1.00 0.00 LIG TER REMARK Energy: 39.7429 REMARK SimpleFitness: 39.7429 REMARK FullFitness: -1216.0973 REMARK InterFull: -23.3159 REMARK IntraFull: 64.4865 REMARK solvFull: -1427.44 REMARK surfFull: 170.172 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1427.44 REMARK deltaGcompsolvnonpol: 170.172 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -47.03 REMARK deltaGligsolvnonpol: 7.48978 REMARK deltaGvdw: -23.3159 REMARK deltaGelec: 0.0 REMARK deltaG: -5.8143716 REMARK Cluster: 30 REMARK ClusterRank: 2 ATOM 2984 C10 LIG 1 18.464 6.244 9.164 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.233 4.858 9.177 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.294 3.951 9.212 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.605 4.425 9.224 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.855 5.804 9.253 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.792 6.711 9.244 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.519 10.409 9.767 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.455 10.282 8.988 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.499 11.070 7.703 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.475 10.877 6.781 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.403 11.381 5.639 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.549 10.144 7.175 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.592 9.307 8.245 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.630 8.364 8.285 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.281 7.175 9.046 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.633 3.504 9.222 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.145 6.298 9.307 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.648 7.473 10.395 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.744 6.739 11.368 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.670 8.596 10.358 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.892 8.795 11.482 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.635 9.341 9.223 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.647 11.703 7.486 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.346 10.050 6.447 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.516 6.646 8.464 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.217 4.481 9.143 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.091 2.886 9.206 1.00 0.00 LIG ATOM 3011 H28 LIG 1 21.196 2.633 9.234 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.052 7.266 9.315 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.988 7.778 9.261 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.282 9.520 11.248 1.00 0.00 LIG TER REMARK Energy: 39.2243 REMARK SimpleFitness: 39.2243 REMARK FullFitness: -1215.3834 REMARK InterFull: -20.8999 REMARK IntraFull: 60.8545 REMARK solvFull: -1425.09 REMARK surfFull: 169.752 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1425.09 REMARK deltaGcompsolvnonpol: 169.752 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -45.4497 REMARK deltaGligsolvnonpol: 7.49828 REMARK deltaGvdw: -20.8999 REMARK deltaGelec: 0.0 REMARK deltaG: -5.57925 REMARK Cluster: 30 REMARK ClusterRank: 3 ATOM 2984 C10 LIG 1 19.331 6.649 9.223 1.00 0.00 LIG ATOM 2985 C11 LIG 1 20.451 7.472 9.455 1.00 0.00 LIG ATOM 2986 C12 LIG 1 21.743 6.937 9.498 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.921 5.568 9.312 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.820 4.731 9.108 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.527 5.262 9.082 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.427 9.259 9.628 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.413 9.486 8.941 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.327 10.387 7.736 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.388 10.595 6.916 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.270 11.246 5.855 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.578 10.060 7.299 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.765 9.152 8.292 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.993 8.474 8.330 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.939 7.219 9.067 1.00 0.00 LIG ATOM 2999 O14 LIG 1 23.202 5.055 9.323 1.00 0.00 LIG ATOM 3000 O16 LIG 1 20.999 3.376 8.910 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.201 7.310 10.392 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.458 6.615 11.365 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.973 8.150 10.336 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.170 8.182 11.460 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.791 8.892 9.215 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.352 10.791 7.497 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.410 10.236 6.627 1.00 0.00 LIG ATOM 3008 H25 LIG 1 17.367 6.519 8.447 1.00 0.00 LIG ATOM 3009 H26 LIG 1 20.320 8.542 9.574 1.00 0.00 LIG ATOM 3010 H27 LIG 1 22.597 7.586 9.660 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.077 4.111 9.114 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.113 3.001 8.758 1.00 0.00 LIG ATOM 3013 H30 LIG 1 18.676 4.612 8.909 1.00 0.00 LIG ATOM 3014 H31 LIG 1 14.414 8.752 11.222 1.00 0.00 LIG TER REMARK Energy: 41.1821 REMARK SimpleFitness: 41.1821 REMARK FullFitness: -1214.4907 REMARK InterFull: -15.5632 REMARK IntraFull: 59.3935 REMARK solvFull: -1429.02 REMARK surfFull: 170.699 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.02 REMARK deltaGcompsolvnonpol: 170.699 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8966 REMARK deltaGligsolvnonpol: 7.51866 REMARK deltaGvdw: -15.5632 REMARK deltaGelec: 0.0 REMARK deltaG: -5.261108 REMARK Cluster: 30 REMARK ClusterRank: 4 ATOM 2984 C10 LIG 1 19.060 6.801 9.158 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.872 5.410 9.234 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.965 4.539 9.287 1.00 0.00 LIG ATOM 2987 C13 LIG 1 21.258 5.062 9.274 1.00 0.00 LIG ATOM 2988 C15 LIG 1 21.462 6.445 9.226 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.372 7.315 9.176 1.00 0.00 LIG ATOM 2990 O1 LIG 1 14.543 11.449 9.495 1.00 0.00 LIG ATOM 2991 C2 LIG 1 15.274 11.011 8.618 1.00 0.00 LIG ATOM 2992 C3 LIG 1 15.101 11.448 7.187 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.876 10.959 6.187 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.650 11.249 4.992 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.915 10.160 6.548 1.00 0.00 LIG ATOM 2996 C7 LIG 1 17.110 9.602 7.771 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.065 8.580 7.869 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.862 7.705 9.014 1.00 0.00 LIG ATOM 2999 O14 LIG 1 22.331 4.195 9.321 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.737 6.976 9.232 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.539 8.426 10.311 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.837 7.997 11.418 1.00 0.00 LIG ATOM 3003 C20 LIG 1 16.646 9.605 10.140 1.00 0.00 LIG ATOM 3004 O21 LIG 1 16.193 10.227 11.288 1.00 0.00 LIG ATOM 3005 C22 LIG 1 16.403 10.014 8.868 1.00 0.00 LIG ATOM 3006 H23 LIG 1 14.277 12.118 6.976 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.537 9.799 5.737 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.990 7.081 8.785 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.868 5.001 9.233 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.807 3.466 9.330 1.00 0.00 LIG ATOM 3011 H28 LIG 1 23.106 4.775 9.214 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.613 7.941 9.205 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.531 8.387 9.125 1.00 0.00 LIG ATOM 3014 H31 LIG 1 15.605 10.943 10.977 1.00 0.00 LIG TER REMARK Energy: 40.4508 REMARK SimpleFitness: 40.4508 REMARK FullFitness: -1214.1484 REMARK InterFull: -15.8709 REMARK IntraFull: 61.2494 REMARK solvFull: -1429.5 REMARK surfFull: 169.973 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.5 REMARK deltaGcompsolvnonpol: 169.973 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5421 REMARK deltaGligsolvnonpol: 7.48581 REMARK deltaGvdw: -15.8709 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4068584 REMARK Cluster: 30 REMARK ClusterRank: 5 ATOM 2984 C10 LIG 1 18.470 6.408 9.132 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.297 5.012 9.168 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.395 4.149 9.222 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.683 4.680 9.225 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.876 6.066 9.238 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.778 6.929 9.215 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.144 10.083 9.197 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.182 10.082 8.550 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.294 10.875 7.273 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.410 10.835 6.502 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.429 11.349 5.362 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.503 10.228 7.036 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.501 9.385 8.102 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.603 8.529 8.256 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.255 7.286 8.931 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.760 3.818 9.203 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.147 6.604 9.276 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.457 7.498 10.207 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.502 6.748 11.173 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.401 8.542 10.074 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.494 8.669 11.109 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.430 9.300 8.949 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.398 11.377 6.931 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.389 10.226 6.410 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.596 6.737 8.249 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.297 4.591 9.123 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.244 3.074 9.225 1.00 0.00 LIG ATOM 3011 H28 LIG 1 22.532 4.404 9.116 1.00 0.00 LIG ATOM 3012 H29 LIG 1 22.019 7.568 9.278 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.936 8.002 9.201 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.858 9.348 10.812 1.00 0.00 LIG TER REMARK Energy: 40.4681 REMARK SimpleFitness: 40.4681 REMARK FullFitness: -1213.8146 REMARK InterFull: -15.2992 REMARK IntraFull: 61.0877 REMARK solvFull: -1429.61 REMARK surfFull: 170.007 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.61 REMARK deltaGcompsolvnonpol: 170.007 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5319 REMARK deltaGligsolvnonpol: 7.48739 REMARK deltaGvdw: -15.2992 REMARK deltaGelec: 0.0 REMARK deltaG: -5.3570642 REMARK Cluster: 30 REMARK ClusterRank: 6 ATOM 2984 C10 LIG 1 18.395 6.351 9.146 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.198 4.958 9.177 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.282 4.076 9.222 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.579 4.586 9.218 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.795 5.968 9.235 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.711 6.850 9.223 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.162 10.160 9.321 1.00 0.00 LIG ATOM 2991 C2 LIG 1 14.184 10.127 8.648 1.00 0.00 LIG ATOM 2992 C3 LIG 1 14.290 10.914 7.368 1.00 0.00 LIG ATOM 2993 C4 LIG 1 15.386 10.843 6.571 1.00 0.00 LIG ATOM 2994 O5 LIG 1 15.393 11.353 5.430 1.00 0.00 LIG ATOM 2995 C6 LIG 1 16.474 10.208 7.084 1.00 0.00 LIG ATOM 2996 C7 LIG 1 16.472 9.365 8.149 1.00 0.00 LIG ATOM 2997 O8 LIG 1 17.557 8.486 8.283 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.195 7.252 8.967 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.642 3.707 9.182 1.00 0.00 LIG ATOM 3000 O16 LIG 1 22.075 6.487 9.262 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.425 7.483 10.258 1.00 0.00 LIG ATOM 3002 O19 LIG 1 16.474 6.736 11.225 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.391 8.551 10.145 1.00 0.00 LIG ATOM 3004 O21 LIG 1 14.508 8.699 11.197 1.00 0.00 LIG ATOM 3005 C22 LIG 1 15.416 9.308 9.018 1.00 0.00 LIG ATOM 3006 H23 LIG 1 13.401 11.440 7.044 1.00 0.00 LIG ATOM 3007 H24 LIG 1 17.346 10.185 6.440 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.509 6.718 8.300 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.192 4.555 9.139 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.114 3.004 9.222 1.00 0.00 LIG ATOM 3011 H28 LIG 1 22.423 4.283 9.106 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.961 7.453 9.259 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.886 7.920 9.215 1.00 0.00 LIG ATOM 3014 H31 LIG 1 13.881 9.392 10.914 1.00 0.00 LIG TER REMARK Energy: 46.7035 REMARK SimpleFitness: 46.7035 REMARK FullFitness: -1215.8916 REMARK InterFull: -16.1775 REMARK IntraFull: 60.319 REMARK solvFull: -1430.66 REMARK surfFull: 170.627 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1430.66 REMARK deltaGcompsolvnonpol: 170.627 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.5656 REMARK deltaGligsolvnonpol: 7.46661 REMARK deltaGvdw: -16.1775 REMARK deltaGelec: 0.0 REMARK deltaG: -5.441735 REMARK Cluster: 31 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 17.671 7.455 10.564 1.00 0.00 LIG ATOM 2985 C11 LIG 1 16.466 6.764 10.360 1.00 0.00 LIG ATOM 2986 C12 LIG 1 16.453 5.518 9.734 1.00 0.00 LIG ATOM 2987 C13 LIG 1 17.648 4.952 9.299 1.00 0.00 LIG ATOM 2988 C15 LIG 1 18.855 5.637 9.461 1.00 0.00 LIG ATOM 2989 C17 LIG 1 18.866 6.889 10.077 1.00 0.00 LIG ATOM 2990 O1 LIG 1 19.159 11.571 15.351 1.00 0.00 LIG ATOM 2991 C2 LIG 1 19.294 11.570 14.135 1.00 0.00 LIG ATOM 2992 C3 LIG 1 19.983 12.715 13.446 1.00 0.00 LIG ATOM 2993 C4 LIG 1 20.221 12.716 12.111 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.826 13.660 11.560 1.00 0.00 LIG ATOM 2995 C6 LIG 1 19.779 11.643 11.404 1.00 0.00 LIG ATOM 2996 C7 LIG 1 19.097 10.575 11.891 1.00 0.00 LIG ATOM 2997 O8 LIG 1 18.710 9.603 10.962 1.00 0.00 LIG ATOM 2998 C9 LIG 1 17.660 8.704 11.413 1.00 0.00 LIG ATOM 2999 O14 LIG 1 17.617 3.689 8.750 1.00 0.00 LIG ATOM 3000 O16 LIG 1 20.054 5.079 9.063 1.00 0.00 LIG ATOM 3001 C18 LIG 1 17.676 8.329 12.890 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.141 7.325 13.343 1.00 0.00 LIG ATOM 3003 C20 LIG 1 18.265 9.342 13.796 1.00 0.00 LIG ATOM 3004 O21 LIG 1 18.237 9.050 15.148 1.00 0.00 LIG ATOM 3005 C22 LIG 1 18.838 10.432 13.226 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.312 13.532 14.073 1.00 0.00 LIG ATOM 3007 H24 LIG 1 19.990 11.659 10.340 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.714 9.229 11.241 1.00 0.00 LIG ATOM 3009 H26 LIG 1 15.538 7.175 10.741 1.00 0.00 LIG ATOM 3010 H27 LIG 1 15.524 4.977 9.632 1.00 0.00 LIG ATOM 3011 H28 LIG 1 18.552 3.462 8.593 1.00 0.00 LIG ATOM 3012 H29 LIG 1 20.733 5.739 9.285 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.807 7.407 10.225 1.00 0.00 LIG ATOM 3014 H31 LIG 1 18.616 9.836 15.587 1.00 0.00 LIG TER REMARK Energy: 44.231 REMARK SimpleFitness: 44.231 REMARK FullFitness: -1215.3474 REMARK InterFull: -17.0275 REMARK IntraFull: 59.417 REMARK solvFull: -1428.87 REMARK surfFull: 171.133 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1428.87 REMARK deltaGcompsolvnonpol: 171.133 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -42.5034 REMARK deltaGligsolvnonpol: 7.8231 REMARK deltaGvdw: -17.0275 REMARK deltaGelec: 0.0 REMARK deltaG: -5.5246577 REMARK Cluster: 32 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 21.627 5.996 8.966 1.00 0.00 LIG ATOM 2985 C11 LIG 1 21.787 4.600 8.931 1.00 0.00 LIG ATOM 2986 C12 LIG 1 20.694 3.744 9.069 1.00 0.00 LIG ATOM 2987 C13 LIG 1 19.425 4.280 9.275 1.00 0.00 LIG ATOM 2988 C15 LIG 1 19.244 5.665 9.333 1.00 0.00 LIG ATOM 2989 C17 LIG 1 20.335 6.522 9.174 1.00 0.00 LIG ATOM 2990 O1 LIG 1 21.439 10.232 5.145 1.00 0.00 LIG ATOM 2991 C2 LIG 1 21.558 10.212 6.362 1.00 0.00 LIG ATOM 2992 C3 LIG 1 21.016 11.339 7.199 1.00 0.00 LIG ATOM 2993 C4 LIG 1 21.107 11.340 8.552 1.00 0.00 LIG ATOM 2994 O5 LIG 1 20.615 12.264 9.234 1.00 0.00 LIG ATOM 2995 C6 LIG 1 21.755 10.295 9.130 1.00 0.00 LIG ATOM 2996 C7 LIG 1 22.252 9.200 8.501 1.00 0.00 LIG ATOM 2997 O8 LIG 1 22.736 8.172 9.323 1.00 0.00 LIG ATOM 2998 C9 LIG 1 22.834 6.867 8.690 1.00 0.00 LIG ATOM 2999 O14 LIG 1 18.354 3.423 9.403 1.00 0.00 LIG ATOM 3000 O16 LIG 1 17.988 6.213 9.508 1.00 0.00 LIG ATOM 3001 C18 LIG 1 23.186 6.854 7.213 1.00 0.00 LIG ATOM 3002 O19 LIG 1 23.615 5.857 6.650 1.00 0.00 LIG ATOM 3003 C20 LIG 1 22.783 8.057 6.443 1.00 0.00 LIG ATOM 3004 O21 LIG 1 22.996 8.023 5.077 1.00 0.00 LIG ATOM 3005 C22 LIG 1 22.235 9.084 7.138 1.00 0.00 LIG ATOM 3006 H23 LIG 1 20.517 12.143 6.674 1.00 0.00 LIG ATOM 3007 H24 LIG 1 21.804 10.310 10.213 1.00 0.00 LIG ATOM 3008 H25 LIG 1 23.689 6.396 9.186 1.00 0.00 LIG ATOM 3009 H26 LIG 1 22.770 4.179 8.761 1.00 0.00 LIG ATOM 3010 H27 LIG 1 20.835 2.671 9.011 1.00 0.00 LIG ATOM 3011 H28 LIG 1 17.599 4.009 9.585 1.00 0.00 LIG ATOM 3012 H29 LIG 1 18.127 7.176 9.520 1.00 0.00 LIG ATOM 3013 H30 LIG 1 20.175 7.593 9.192 1.00 0.00 LIG ATOM 3014 H31 LIG 1 22.622 8.859 4.739 1.00 0.00 LIG TER REMARK Energy: 40.4485 REMARK SimpleFitness: 40.4485 REMARK FullFitness: -1214.0023 REMARK InterFull: -15.6776 REMARK IntraFull: 60.0803 REMARK solvFull: -1429.17 REMARK surfFull: 170.765 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -1429.17 REMARK deltaGcompsolvnonpol: 170.765 REMARK deltaGprotsolvpol: -1398.68 REMARK deltaGprotsolvnonpol: 170.471 REMARK deltaGligsolvpol: -44.8994 REMARK deltaGligsolvnonpol: 7.49523 REMARK deltaGvdw: -15.6776 REMARK deltaGelec: 0.0 REMARK deltaG: -5.272481 REMARK Cluster: 33 REMARK ClusterRank: 0 ATOM 2984 C10 LIG 1 17.976 6.232 9.939 1.00 0.00 LIG ATOM 2985 C11 LIG 1 18.022 4.840 9.768 1.00 0.00 LIG ATOM 2986 C12 LIG 1 19.189 4.193 9.356 1.00 0.00 LIG ATOM 2987 C13 LIG 1 20.324 4.950 9.078 1.00 0.00 LIG ATOM 2988 C15 LIG 1 20.291 6.346 9.202 1.00 0.00 LIG ATOM 2989 C17 LIG 1 19.121 6.989 9.619 1.00 0.00 LIG ATOM 2990 O1 LIG 1 13.348 10.250 12.165 1.00 0.00 LIG ATOM 2991 C2 LIG 1 13.607 9.723 11.092 1.00 0.00 LIG ATOM 2992 C3 LIG 1 12.683 9.886 9.913 1.00 0.00 LIG ATOM 2993 C4 LIG 1 12.924 9.281 8.724 1.00 0.00 LIG ATOM 2994 O5 LIG 1 12.193 9.470 7.728 1.00 0.00 LIG ATOM 2995 C6 LIG 1 13.935 8.378 8.697 1.00 0.00 LIG ATOM 2996 C7 LIG 1 14.923 8.247 9.616 1.00 0.00 LIG ATOM 2997 O8 LIG 1 15.995 7.406 9.283 1.00 0.00 LIG ATOM 2998 C9 LIG 1 16.694 6.862 10.431 1.00 0.00 LIG ATOM 2999 O14 LIG 1 21.469 4.297 8.669 1.00 0.00 LIG ATOM 3000 O16 LIG 1 21.410 7.110 8.929 1.00 0.00 LIG ATOM 3001 C18 LIG 1 16.907 7.828 11.590 1.00 0.00 LIG ATOM 3002 O19 LIG 1 17.813 7.722 12.405 1.00 0.00 LIG ATOM 3003 C20 LIG 1 15.805 8.805 11.793 1.00 0.00 LIG ATOM 3004 O21 LIG 1 15.885 9.622 12.906 1.00 0.00 LIG ATOM 3005 C22 LIG 1 14.840 8.854 10.840 1.00 0.00 LIG ATOM 3006 H23 LIG 1 11.829 10.536 10.044 1.00 0.00 LIG ATOM 3007 H24 LIG 1 14.011 7.792 7.793 1.00 0.00 LIG ATOM 3008 H25 LIG 1 16.060 6.067 10.841 1.00 0.00 LIG ATOM 3009 H26 LIG 1 17.137 4.254 9.969 1.00 0.00 LIG ATOM 3010 H27 LIG 1 19.203 3.114 9.248 1.00 0.00 LIG ATOM 3011 H28 LIG 1 22.077 5.016 8.424 1.00 0.00 LIG ATOM 3012 H29 LIG 1 21.146 8.029 9.108 1.00 0.00 LIG ATOM 3013 H30 LIG 1 19.097 8.069 9.719 1.00 0.00 LIG ATOM 3014 H31 LIG 1 15.067 10.155 12.894 1.00 0.00 LIG TER TER If you find results from this site helpful for your research, please cite one of our papers:
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