REMARK Energy: -18.2578 REMARK SimpleFitness: -18.2578 REMARK FullFitness: -2188.4363 REMARK InterFull: -51.263 REMARK IntraFull: 34.8656 REMARK solvFull: -2472.89 REMARK surfFull: 300.851 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.89 REMARK deltaGcompsolvnonpol: 300.851 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43667 REMARK deltaGligsolvnonpol: 11.0257 REMARK deltaGvdw: -51.263 REMARK deltaGelec: 0.0 REMARK deltaG: -9.075987 REMARK Cluster: 0 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 84.368 52.060 44.979 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.708 52.322 45.651 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.641 51.331 44.960 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.924 51.133 45.708 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.639 50.660 47.101 1.00 0.00 LIG ATOM 7477 O1 LIG 1 88.492 50.075 47.750 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.495 51.273 47.803 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.646 52.070 47.137 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.671 52.913 47.899 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.917 54.384 47.624 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.994 54.672 46.131 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.019 54.470 45.689 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.101 53.807 45.507 1.00 0.00 LIG ATOM 7485 H2 LIG 1 87.013 53.990 46.087 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.455 54.225 44.076 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.668 55.721 43.926 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.447 56.446 44.431 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.300 56.123 45.893 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.238 56.348 46.416 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.267 57.115 46.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.731 58.416 45.713 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.544 57.928 44.551 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.028 58.651 43.695 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.226 56.164 43.557 1.00 0.00 LIG ATOM 7496 H4 LIG 1 83.525 52.459 45.538 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.189 50.990 44.845 1.00 0.00 LIG ATOM 7498 H6 LIG 1 84.327 52.519 43.996 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.855 51.635 43.936 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.145 50.357 44.887 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.475 52.073 45.762 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.533 50.378 45.204 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.455 51.154 48.879 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.743 52.738 48.978 1.00 0.00 LIG ATOM 7505 H13 LIG 1 83.649 52.653 47.615 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.856 54.690 48.095 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.120 54.970 48.089 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.680 53.906 43.381 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.365 53.717 43.754 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.840 55.963 42.877 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.555 56.032 44.485 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.205 57.160 47.434 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.271 56.840 45.996 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.378 58.984 46.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.890 59.023 45.370 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.965 55.105 43.522 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.429 56.497 42.537 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.330 56.701 43.875 1.00 0.00 LIG TER REMARK Energy: -18.2585 REMARK SimpleFitness: -18.2585 REMARK FullFitness: -2188.4229 REMARK InterFull: -51.2538 REMARK IntraFull: 34.8697 REMARK solvFull: -2472.89 REMARK surfFull: 300.851 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.89 REMARK deltaGcompsolvnonpol: 300.851 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43708 REMARK deltaGligsolvnonpol: 11.026 REMARK deltaGvdw: -51.2538 REMARK deltaGelec: 0.0 REMARK deltaG: -9.07512 REMARK Cluster: 0 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 84.367 52.063 44.980 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.707 52.324 45.652 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.640 51.332 44.962 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.923 51.134 45.711 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.637 50.661 47.104 1.00 0.00 LIG ATOM 7477 O1 LIG 1 88.488 50.075 47.754 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.492 51.275 47.804 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.644 52.072 47.138 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.668 52.915 47.900 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.916 54.386 47.625 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.995 54.674 46.132 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.020 54.473 45.689 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.102 53.808 45.508 1.00 0.00 LIG ATOM 7485 H2 LIG 1 87.012 53.991 46.090 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.457 54.227 44.078 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.670 55.722 43.928 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.450 56.448 44.432 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.301 56.125 45.894 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.238 56.350 46.418 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.267 57.118 46.352 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.732 58.418 45.712 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.547 57.929 44.552 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.031 58.653 43.696 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.229 56.166 43.557 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.187 50.993 44.846 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.327 52.522 43.996 1.00 0.00 LIG ATOM 7498 H6 LIG 1 83.524 52.463 45.538 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.855 51.636 43.938 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.144 50.359 44.889 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.475 52.073 45.765 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.532 50.378 45.208 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.451 51.156 48.880 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.739 52.739 48.978 1.00 0.00 LIG ATOM 7505 H13 LIG 1 83.646 52.656 47.615 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.855 54.691 48.096 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.119 54.973 48.089 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.683 53.907 43.383 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.368 53.718 43.758 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.844 55.964 42.880 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.558 56.033 44.488 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.203 57.162 47.433 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.272 56.842 45.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.377 58.987 46.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.891 59.024 45.368 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.967 55.107 43.523 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.435 56.496 42.537 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.334 56.705 43.872 1.00 0.00 LIG TER REMARK Energy: -18.2584 REMARK SimpleFitness: -18.2584 REMARK FullFitness: -2188.4165 REMARK InterFull: -51.2428 REMARK IntraFull: 34.8651 REMARK solvFull: -2472.89 REMARK surfFull: 300.851 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.89 REMARK deltaGcompsolvnonpol: 300.851 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43691 REMARK deltaGligsolvnonpol: 11.0258 REMARK deltaGvdw: -51.2428 REMARK deltaGelec: 0.0 REMARK deltaG: -9.074071 REMARK Cluster: 0 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 84.367 52.062 44.980 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.707 52.324 45.653 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.640 51.332 44.963 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.923 51.133 45.713 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.636 50.661 47.105 1.00 0.00 LIG ATOM 7477 O1 LIG 1 88.487 50.075 47.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.492 51.275 47.806 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.644 52.072 47.139 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.668 52.915 47.900 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.915 54.386 47.625 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.995 54.674 46.132 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.020 54.472 45.689 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.102 53.808 45.509 1.00 0.00 LIG ATOM 7485 H2 LIG 1 87.012 53.991 46.091 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.458 54.226 44.079 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.671 55.722 43.929 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.450 56.447 44.433 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.301 56.125 45.894 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.238 56.350 46.419 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.267 57.117 46.352 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.732 58.418 45.712 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.547 57.929 44.552 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.031 58.652 43.696 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.230 56.166 43.557 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.188 50.993 44.847 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.328 52.521 43.996 1.00 0.00 LIG ATOM 7498 H6 LIG 1 83.525 52.463 45.538 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.856 51.635 43.939 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.144 50.358 44.890 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.475 52.072 45.766 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.532 50.377 45.210 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.450 51.156 48.882 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.738 52.739 48.979 1.00 0.00 LIG ATOM 7505 H13 LIG 1 83.646 52.655 47.615 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.854 54.690 48.097 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.118 54.973 48.089 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.683 53.907 43.383 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.368 53.717 43.759 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.844 55.964 42.880 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.558 56.033 44.488 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.202 57.162 47.433 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.272 56.842 45.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.377 58.987 46.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.891 59.024 45.368 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.968 55.107 43.524 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.436 56.496 42.537 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.335 56.704 43.872 1.00 0.00 LIG TER REMARK Energy: -18.2585 REMARK SimpleFitness: -18.2585 REMARK FullFitness: -2188.4128 REMARK InterFull: -51.2365 REMARK IntraFull: 34.8624 REMARK solvFull: -2472.89 REMARK surfFull: 300.851 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.89 REMARK deltaGcompsolvnonpol: 300.851 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43703 REMARK deltaGligsolvnonpol: 11.0258 REMARK deltaGvdw: -51.2365 REMARK deltaGelec: 0.0 REMARK deltaG: -9.073467 REMARK Cluster: 0 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 84.366 52.064 44.979 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.706 52.326 45.652 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.639 51.334 44.963 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.921 51.135 45.714 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.634 50.663 47.106 1.00 0.00 LIG ATOM 7477 O1 LIG 1 88.484 50.076 47.757 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.489 51.277 47.806 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.641 52.074 47.139 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.665 52.917 47.900 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.913 54.388 47.625 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.993 54.676 46.132 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.019 54.474 45.688 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.100 53.810 45.509 1.00 0.00 LIG ATOM 7485 H2 LIG 1 87.011 53.993 46.091 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.457 54.228 44.079 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.671 55.724 43.930 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.450 56.449 44.432 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.299 56.127 45.894 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.236 56.352 46.419 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.265 57.119 46.351 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.731 58.420 45.711 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.547 57.931 44.552 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.032 58.654 43.697 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.230 56.167 43.556 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.186 50.995 44.847 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.328 52.522 43.995 1.00 0.00 LIG ATOM 7498 H6 LIG 1 83.524 52.466 45.536 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.855 51.637 43.940 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.143 50.360 44.890 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.473 52.074 45.768 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.531 50.379 45.211 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.447 51.158 48.882 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.735 52.741 48.978 1.00 0.00 LIG ATOM 7505 H13 LIG 1 83.644 52.657 47.613 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.852 54.693 48.097 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.115 54.975 48.088 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.683 53.909 43.383 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.368 53.719 43.759 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.846 55.966 42.881 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.557 56.034 44.491 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.199 57.164 47.432 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.271 56.844 45.991 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.376 58.988 46.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.891 59.026 45.366 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.968 55.108 43.523 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.437 56.497 42.536 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.335 56.707 43.870 1.00 0.00 LIG TER REMARK Energy: -18.2008 REMARK SimpleFitness: -18.2008 REMARK FullFitness: -2188.173 REMARK InterFull: -50.8404 REMARK IntraFull: 34.7572 REMARK solvFull: -2472.94 REMARK surfFull: 300.85 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.94 REMARK deltaGcompsolvnonpol: 300.85 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43771 REMARK deltaGligsolvnonpol: 11.0215 REMARK deltaGvdw: -50.8404 REMARK deltaGelec: 0.0 REMARK deltaG: -9.038707 REMARK Cluster: 0 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 84.354 52.090 44.976 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.682 52.356 45.670 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.626 51.358 45.002 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.893 51.153 45.779 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.573 50.686 47.166 1.00 0.00 LIG ATOM 7477 O1 LIG 1 88.400 50.084 47.833 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.424 51.318 47.843 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.591 52.114 47.156 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.601 52.961 47.894 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.855 54.430 47.617 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.963 54.710 46.124 1.00 0.00 LIG ATOM 7483 H1 LIG 1 83.996 54.509 45.664 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.079 53.839 45.523 1.00 0.00 LIG ATOM 7485 H2 LIG 1 86.980 54.026 46.118 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.457 54.248 44.096 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.676 55.742 43.943 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.450 56.472 44.427 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.276 56.159 45.888 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.205 56.383 46.427 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.238 57.158 46.324 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.720 58.452 45.684 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.550 57.954 44.540 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.043 58.670 43.683 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.242 56.190 43.535 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.170 51.020 44.858 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.338 52.532 43.983 1.00 0.00 LIG ATOM 7498 H6 LIG 1 83.504 52.508 45.509 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.863 51.656 43.980 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.127 50.386 44.923 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.450 52.088 45.841 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.508 50.393 45.290 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.362 51.206 48.919 1.00 0.00 LIG ATOM 7504 H12 LIG 1 83.585 52.700 47.589 1.00 0.00 LIG ATOM 7505 H13 LIG 1 84.648 52.792 48.975 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.786 54.736 48.104 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.050 55.020 48.063 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.693 53.927 43.389 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.370 53.735 43.792 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.866 55.979 42.897 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.556 56.052 44.515 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.150 57.213 47.402 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.249 56.884 45.948 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.357 59.022 46.365 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.888 59.062 45.322 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.976 55.131 43.502 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.461 56.516 42.517 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.345 56.732 43.837 1.00 0.00 LIG TER REMARK Energy: -10.3025 REMARK SimpleFitness: -10.3025 REMARK FullFitness: -2180.3062 REMARK InterFull: -47.5954 REMARK IntraFull: 38.6432 REMARK solvFull: -2472.21 REMARK surfFull: 300.856 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.21 REMARK deltaGcompsolvnonpol: 300.856 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46305 REMARK deltaGligsolvnonpol: 10.9982 REMARK deltaGvdw: -47.5954 REMARK deltaGelec: 0.0 REMARK deltaG: -8.682734 REMARK Cluster: 0 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 84.227 52.350 44.988 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.536 52.601 45.720 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.474 51.556 45.102 1.00 0.00 LIG ATOM 7475 C4 LIG 1 87.594 51.171 46.021 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.976 50.666 47.283 1.00 0.00 LIG ATOM 7477 O1 LIG 1 87.200 49.568 47.735 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.016 51.542 47.955 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.343 52.425 47.210 1.00 0.00 LIG ATOM 7480 C8 LIG 1 84.383 53.356 47.881 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.721 54.792 47.567 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.894 54.988 46.078 1.00 0.00 LIG ATOM 7483 H1 LIG 1 83.936 54.794 45.603 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.998 54.059 45.543 1.00 0.00 LIG ATOM 7485 H2 LIG 1 86.896 54.229 46.151 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.418 54.399 44.111 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.664 55.880 43.909 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.439 56.639 44.335 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.250 56.412 45.804 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.175 56.639 46.349 1.00 0.00 LIG ATOM 7491 C16 LIG 1 84.221 57.443 46.175 1.00 0.00 LIG ATOM 7492 C17 LIG 1 84.730 58.690 45.484 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.554 58.118 44.369 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.066 58.765 43.484 1.00 0.00 LIG ATOM 7495 C19 LIG 1 84.247 56.317 43.435 1.00 0.00 LIG ATOM 7496 H4 LIG 1 83.977 51.289 44.950 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.276 52.704 43.961 1.00 0.00 LIG ATOM 7498 H6 LIG 1 83.383 52.847 45.457 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.880 51.867 44.139 1.00 0.00 LIG ATOM 7500 H8 LIG 1 85.896 50.650 44.898 1.00 0.00 LIG ATOM 7501 H9 LIG 1 88.236 52.024 46.233 1.00 0.00 LIG ATOM 7502 H10 LIG 1 88.195 50.365 45.593 1.00 0.00 LIG ATOM 7503 H11 LIG 1 85.860 51.419 49.020 1.00 0.00 LIG ATOM 7504 H12 LIG 1 83.367 53.144 47.538 1.00 0.00 LIG ATOM 7505 H13 LIG 1 84.386 53.228 48.968 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.649 55.078 48.069 1.00 0.00 LIG ATOM 7507 H15 LIG 1 83.922 55.435 47.947 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.667 54.060 43.398 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.329 53.860 43.849 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.877 56.075 42.860 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.531 56.201 44.493 1.00 0.00 LIG ATOM 7512 H20 LIG 1 84.106 57.564 47.243 1.00 0.00 LIG ATOM 7513 H21 LIG 1 83.239 57.160 45.797 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.381 59.268 46.144 1.00 0.00 LIG ATOM 7515 H23 LIG 1 83.911 59.298 45.093 1.00 0.00 LIG ATOM 7516 H24 LIG 1 83.995 55.255 43.420 1.00 0.00 LIG ATOM 7517 H25 LIG 1 84.485 56.619 42.414 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.336 56.850 43.706 1.00 0.00 LIG TER REMARK Energy: 96.5294 REMARK SimpleFitness: 96.5294 REMARK FullFitness: -2075.689 REMARK InterFull: 9.4562 REMARK IntraFull: 86.1717 REMARK solvFull: -2472.23 REMARK surfFull: 300.913 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.23 REMARK deltaGcompsolvnonpol: 300.913 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.30638 REMARK deltaGligsolvnonpol: 11.1062 REMARK deltaGvdw: 9.4562 REMARK deltaGelec: 0.0 REMARK deltaG: -3.30129 REMARK Cluster: 0 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 84.306 52.709 46.664 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.374 52.737 45.579 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.096 51.649 44.578 1.00 0.00 LIG ATOM 7475 C4 LIG 1 85.554 50.257 44.964 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.010 50.290 45.231 1.00 0.00 LIG ATOM 7477 O1 LIG 1 87.754 49.354 44.993 1.00 0.00 LIG ATOM 7478 C6 LIG 1 87.455 51.404 46.064 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.654 52.475 46.209 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.041 53.623 47.003 1.00 0.00 LIG ATOM 7481 C9 LIG 1 86.911 55.036 46.662 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.679 55.207 45.980 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.927 55.162 46.757 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.581 54.119 44.922 1.00 0.00 LIG ATOM 7485 H2 LIG 1 86.492 54.129 44.310 1.00 0.00 LIG ATOM 7486 C12 LIG 1 84.479 54.466 44.003 1.00 0.00 LIG ATOM 7487 C13 LIG 1 84.579 55.867 43.449 1.00 0.00 LIG ATOM 7488 C14 LIG 1 84.595 56.809 44.607 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.783 56.564 45.416 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.712 56.655 44.832 1.00 0.00 LIG ATOM 7491 C16 LIG 1 85.677 57.669 46.426 1.00 0.00 LIG ATOM 7492 C17 LIG 1 85.232 58.869 45.603 1.00 0.00 LIG ATOM 7493 C18 LIG 1 84.921 58.211 44.309 1.00 0.00 LIG ATOM 7494 O2 LIG 1 85.545 58.485 43.298 1.00 0.00 LIG ATOM 7495 C19 LIG 1 83.358 56.685 45.473 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.390 51.792 47.235 1.00 0.00 LIG ATOM 7497 H5 LIG 1 83.321 52.773 46.215 1.00 0.00 LIG ATOM 7498 H6 LIG 1 84.371 53.484 47.427 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.654 51.922 43.683 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.030 51.630 44.339 1.00 0.00 LIG ATOM 7501 H9 LIG 1 85.369 49.579 44.138 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.077 49.869 45.856 1.00 0.00 LIG ATOM 7503 H11 LIG 1 88.419 51.315 46.541 1.00 0.00 LIG ATOM 7504 H12 LIG 1 88.066 53.660 46.694 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.890 53.449 48.072 1.00 0.00 LIG ATOM 7506 H14 LIG 1 87.722 55.347 45.993 1.00 0.00 LIG ATOM 7507 H15 LIG 1 86.972 55.643 47.570 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.611 54.353 44.609 1.00 0.00 LIG ATOM 7509 H17 LIG 1 84.411 53.744 43.213 1.00 0.00 LIG ATOM 7510 H18 LIG 1 83.723 56.088 42.807 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.491 55.969 42.853 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.597 57.816 46.981 1.00 0.00 LIG ATOM 7513 H21 LIG 1 84.948 57.424 47.196 1.00 0.00 LIG ATOM 7514 H22 LIG 1 86.022 59.592 45.427 1.00 0.00 LIG ATOM 7515 H23 LIG 1 84.351 59.367 46.015 1.00 0.00 LIG ATOM 7516 H24 LIG 1 82.581 56.416 44.773 1.00 0.00 LIG ATOM 7517 H25 LIG 1 83.050 57.592 45.998 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.318 55.895 46.217 1.00 0.00 LIG TER REMARK Energy: 128.297 REMARK SimpleFitness: 128.297 REMARK FullFitness: -2041.5946 REMARK InterFull: 33.8304 REMARK IntraFull: 97.0399 REMARK solvFull: -2473.45 REMARK surfFull: 300.985 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.45 REMARK deltaGcompsolvnonpol: 300.985 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.20669 REMARK deltaGligsolvnonpol: 11.3981 REMARK deltaGvdw: 33.8304 REMARK deltaGelec: 0.0 REMARK deltaG: -1.0970572 REMARK Cluster: 0 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 84.437 52.934 46.935 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.364 52.711 45.730 1.00 0.00 LIG ATOM 7474 C3 LIG 1 84.940 51.402 45.149 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.012 50.706 44.411 1.00 0.00 LIG ATOM 7476 C5 LIG 1 87.133 50.366 45.321 1.00 0.00 LIG ATOM 7477 O1 LIG 1 87.897 49.438 45.105 1.00 0.00 LIG ATOM 7478 C6 LIG 1 87.533 51.464 46.191 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.734 52.543 46.251 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.223 53.848 46.647 1.00 0.00 LIG ATOM 7481 C9 LIG 1 87.284 54.788 45.551 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.925 55.117 45.393 1.00 0.00 LIG ATOM 7483 H1 LIG 1 85.477 55.308 46.365 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.428 53.884 44.720 1.00 0.00 LIG ATOM 7485 H2 LIG 1 86.046 53.618 43.855 1.00 0.00 LIG ATOM 7486 C12 LIG 1 84.142 54.286 44.194 1.00 0.00 LIG ATOM 7487 C13 LIG 1 83.946 55.653 43.549 1.00 0.00 LIG ATOM 7488 C14 LIG 1 84.505 56.732 44.408 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.890 56.280 44.518 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.345 56.001 43.554 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.592 57.459 45.049 1.00 0.00 LIG ATOM 7492 C17 LIG 1 85.884 58.662 44.560 1.00 0.00 LIG ATOM 7493 C18 LIG 1 84.914 57.968 43.739 1.00 0.00 LIG ATOM 7494 O2 LIG 1 85.104 57.974 42.542 1.00 0.00 LIG ATOM 7495 C19 LIG 1 83.795 57.034 45.740 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.574 52.154 47.690 1.00 0.00 LIG ATOM 7497 H5 LIG 1 83.394 52.893 46.621 1.00 0.00 LIG ATOM 7498 H6 LIG 1 84.585 53.889 47.442 1.00 0.00 LIG ATOM 7499 H7 LIG 1 84.003 51.462 44.590 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.835 50.762 46.003 1.00 0.00 LIG ATOM 7501 H9 LIG 1 86.393 51.385 43.653 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.616 49.784 43.991 1.00 0.00 LIG ATOM 7503 H11 LIG 1 88.544 51.434 46.556 1.00 0.00 LIG ATOM 7504 H12 LIG 1 88.258 53.815 46.684 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.806 54.243 47.579 1.00 0.00 LIG ATOM 7506 H14 LIG 1 87.657 54.356 44.624 1.00 0.00 LIG ATOM 7507 H15 LIG 1 87.945 55.587 45.810 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.548 54.317 45.087 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.777 53.493 43.546 1.00 0.00 LIG ATOM 7510 H18 LIG 1 82.900 55.854 43.310 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.495 55.658 42.623 1.00 0.00 LIG ATOM 7512 H20 LIG 1 87.610 57.452 44.658 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.603 57.452 46.142 1.00 0.00 LIG ATOM 7514 H22 LIG 1 86.529 59.253 43.918 1.00 0.00 LIG ATOM 7515 H23 LIG 1 85.410 59.257 45.345 1.00 0.00 LIG ATOM 7516 H24 LIG 1 84.447 56.977 46.614 1.00 0.00 LIG ATOM 7517 H25 LIG 1 82.970 56.344 45.910 1.00 0.00 LIG ATOM 7518 H26 LIG 1 83.382 58.045 45.768 1.00 0.00 LIG TER REMARK Energy: -5.96166 REMARK SimpleFitness: -5.96166 REMARK FullFitness: -2175.434 REMARK InterFull: -25.2446 REMARK IntraFull: 28.4468 REMARK solvFull: -2479.61 REMARK surfFull: 300.974 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.61 REMARK deltaGcompsolvnonpol: 300.974 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47479 REMARK deltaGligsolvnonpol: 10.7465 REMARK deltaGvdw: -25.2446 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9855437 REMARK Cluster: 1 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 96.453 35.021 31.921 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.459 34.697 33.022 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.755 35.431 32.678 1.00 0.00 LIG ATOM 7475 C4 LIG 1 99.548 34.764 31.577 1.00 0.00 LIG ATOM 7476 C5 LIG 1 99.855 33.351 31.963 1.00 0.00 LIG ATOM 7477 O1 LIG 1 100.858 32.781 31.561 1.00 0.00 LIG ATOM 7478 C6 LIG 1 98.782 32.583 32.623 1.00 0.00 LIG ATOM 7479 C7 LIG 1 97.674 33.203 33.057 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.549 32.392 33.618 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.131 32.898 34.979 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.766 34.367 34.906 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.928 34.477 34.220 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.973 35.167 34.413 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.774 34.959 35.125 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.740 36.680 34.507 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.235 37.140 35.866 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.005 36.351 36.238 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.396 34.896 36.274 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.293 34.807 36.891 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.287 34.217 37.044 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.998 35.193 38.175 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.540 36.490 37.654 1.00 0.00 LIG ATOM 7494 O2 LIG 1 94.554 37.532 38.292 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.834 36.673 35.311 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.762 34.601 30.959 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.352 36.100 31.784 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.464 34.623 32.144 1.00 0.00 LIG ATOM 7499 H7 LIG 1 99.381 35.509 33.568 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.539 36.453 32.370 1.00 0.00 LIG ATOM 7501 H9 LIG 1 100.495 35.293 31.439 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.002 34.761 30.630 1.00 0.00 LIG ATOM 7503 H11 LIG 1 98.907 31.509 32.684 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.818 31.334 33.702 1.00 0.00 LIG ATOM 7505 H13 LIG 1 95.694 32.448 32.939 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.947 32.754 35.693 1.00 0.00 LIG ATOM 7507 H15 LIG 1 95.280 32.310 35.331 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.033 37.000 33.740 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.669 37.214 34.312 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.009 38.210 35.842 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.020 36.994 36.614 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.581 33.236 37.427 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.403 34.085 36.414 1.00 0.00 LIG ATOM 7514 H22 LIG 1 94.551 34.920 39.078 1.00 0.00 LIG ATOM 7515 H23 LIG 1 92.928 35.271 38.381 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.046 36.440 34.267 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.587 37.734 35.356 1.00 0.00 LIG ATOM 7518 H26 LIG 1 92.934 36.126 35.586 1.00 0.00 LIG TER REMARK Energy: -5.94707 REMARK SimpleFitness: -5.94707 REMARK FullFitness: -2175.4321 REMARK InterFull: -25.281 REMARK IntraFull: 28.468 REMARK solvFull: -2479.59 REMARK surfFull: 300.971 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.59 REMARK deltaGcompsolvnonpol: 300.971 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47282 REMARK deltaGligsolvnonpol: 10.7471 REMARK deltaGvdw: -25.281 REMARK deltaGelec: 0.0 REMARK deltaG: -6.988222 REMARK Cluster: 1 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 96.446 35.024 31.934 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.455 34.704 33.033 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.748 35.440 32.689 1.00 0.00 LIG ATOM 7475 C4 LIG 1 99.543 34.775 31.587 1.00 0.00 LIG ATOM 7476 C5 LIG 1 99.852 33.362 31.972 1.00 0.00 LIG ATOM 7477 O1 LIG 1 100.853 32.793 31.565 1.00 0.00 LIG ATOM 7478 C6 LIG 1 98.781 32.593 32.633 1.00 0.00 LIG ATOM 7479 C7 LIG 1 97.672 33.211 33.070 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.550 32.398 33.632 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.131 32.903 34.993 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.765 34.372 34.921 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.924 34.481 34.238 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.969 35.174 34.424 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.772 34.969 35.136 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.731 36.687 34.517 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.222 37.149 35.874 1.00 0.00 LIG ATOM 7488 C14 LIG 1 94.999 36.351 36.253 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.402 34.900 36.291 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.304 34.820 36.901 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.305 34.213 37.072 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.012 35.191 38.200 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.540 36.491 37.671 1.00 0.00 LIG ATOM 7494 O2 LIG 1 94.553 37.534 38.306 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.822 36.660 35.330 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.749 34.595 30.974 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.350 36.102 31.789 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.456 34.633 32.164 1.00 0.00 LIG ATOM 7499 H7 LIG 1 99.374 35.521 33.578 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.530 36.461 32.379 1.00 0.00 LIG ATOM 7501 H9 LIG 1 100.488 35.305 31.450 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.997 34.772 30.640 1.00 0.00 LIG ATOM 7503 H11 LIG 1 98.907 31.519 32.694 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.821 31.341 33.716 1.00 0.00 LIG ATOM 7505 H13 LIG 1 95.695 32.451 32.953 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.946 32.759 35.706 1.00 0.00 LIG ATOM 7507 H15 LIG 1 95.280 32.314 35.343 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.024 37.004 33.748 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.659 37.224 34.322 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.986 38.216 35.844 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.008 37.015 36.622 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.613 33.238 37.458 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.419 34.067 36.448 1.00 0.00 LIG ATOM 7514 H22 LIG 1 94.571 34.927 39.101 1.00 0.00 LIG ATOM 7515 H23 LIG 1 92.942 35.259 38.410 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.044 36.457 34.281 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.538 37.710 35.399 1.00 0.00 LIG ATOM 7518 H26 LIG 1 92.942 36.075 35.589 1.00 0.00 LIG TER REMARK Energy: 15.3056 REMARK SimpleFitness: 15.3056 REMARK FullFitness: -2155.2422 REMARK InterFull: -15.8378 REMARK IntraFull: 38.7068 REMARK solvFull: -2478.83 REMARK surfFull: 300.719 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.83 REMARK deltaGcompsolvnonpol: 300.719 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.37494 REMARK deltaGligsolvnonpol: 10.7528 REMARK deltaGvdw: -15.8378 REMARK deltaGelec: 0.0 REMARK deltaG: -6.078753 REMARK Cluster: 1 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 95.973 35.819 32.740 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.917 35.064 33.670 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.267 35.738 33.478 1.00 0.00 LIG ATOM 7475 C4 LIG 1 99.044 35.261 32.270 1.00 0.00 LIG ATOM 7476 C5 LIG 1 99.192 33.774 32.310 1.00 0.00 LIG ATOM 7477 O1 LIG 1 100.152 33.208 31.809 1.00 0.00 LIG ATOM 7478 C6 LIG 1 98.010 32.995 32.718 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.959 33.605 33.286 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.733 32.804 33.591 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.190 33.047 34.984 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.086 34.530 35.326 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.424 35.012 34.615 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.475 35.140 35.157 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.159 34.497 35.716 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.646 36.515 35.801 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.411 37.094 36.435 1.00 0.00 LIG ATOM 7488 C14 LIG 1 94.567 36.136 37.254 1.00 0.00 LIG ATOM 7489 C15 LIG 1 94.391 34.745 36.668 1.00 0.00 LIG ATOM 7490 H3 LIG 1 93.323 34.589 36.492 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.786 33.754 37.749 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.679 34.484 39.059 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.997 35.880 38.657 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.162 36.781 39.468 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.255 36.833 37.444 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.383 35.890 31.729 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.801 36.834 33.104 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.004 35.343 32.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.858 35.625 34.371 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.136 36.810 33.395 1.00 0.00 LIG ATOM 7501 H9 LIG 1 100.043 35.705 32.280 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.544 35.538 31.338 1.00 0.00 LIG ATOM 7503 H11 LIG 1 98.010 31.937 32.487 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.916 31.731 33.473 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.972 33.060 32.859 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.864 32.544 35.683 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.209 32.573 35.079 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.008 37.262 35.093 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.423 36.437 36.563 1.00 0.00 LIG ATOM 7510 H18 LIG 1 94.791 37.485 35.623 1.00 0.00 LIG ATOM 7511 H19 LIG 1 95.701 37.957 37.043 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.814 33.428 37.613 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.153 32.862 37.739 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.389 34.107 39.799 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.656 34.450 39.440 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.382 37.775 37.986 1.00 0.00 LIG ATOM 7517 H25 LIG 1 92.819 37.069 36.470 1.00 0.00 LIG ATOM 7518 H26 LIG 1 92.548 36.223 38.014 1.00 0.00 LIG TER REMARK Energy: 24.133 REMARK SimpleFitness: 24.133 REMARK FullFitness: -2146.3616 REMARK InterFull: -18.1752 REMARK IntraFull: 47.6585 REMARK solvFull: -2477.0 REMARK surfFull: 301.155 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2477.0 REMARK deltaGcompsolvnonpol: 301.155 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.42764 REMARK deltaGligsolvnonpol: 10.6976 REMARK deltaGvdw: -18.1752 REMARK deltaGelec: 0.0 REMARK deltaG: -6.138177 REMARK Cluster: 1 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 96.046 35.704 32.631 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.979 34.802 33.439 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.374 35.392 33.147 1.00 0.00 LIG ATOM 7475 C4 LIG 1 99.332 34.564 32.306 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.641 33.645 31.362 1.00 0.00 LIG ATOM 7477 O1 LIG 1 99.149 33.308 30.304 1.00 0.00 LIG ATOM 7478 C6 LIG 1 97.547 32.859 31.935 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.808 33.388 32.919 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.662 32.560 33.421 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.285 32.799 34.866 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.217 34.281 35.170 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.563 34.747 34.447 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.623 34.840 34.957 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.317 34.151 35.445 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.851 36.182 35.654 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.612 36.860 36.184 1.00 0.00 LIG ATOM 7488 C14 LIG 1 94.687 35.979 37.008 1.00 0.00 LIG ATOM 7489 C15 LIG 1 94.507 34.563 36.490 1.00 0.00 LIG ATOM 7490 H3 LIG 1 93.439 34.418 36.297 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.849 33.610 37.620 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.714 34.399 38.896 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.032 35.782 38.447 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.146 36.716 39.229 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.385 36.717 37.080 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.409 35.818 31.605 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.980 36.699 33.075 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.036 35.316 32.558 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.885 35.662 34.068 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.255 36.345 32.631 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.958 33.939 32.943 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.984 35.228 31.733 1.00 0.00 LIG ATOM 7503 H11 LIG 1 97.348 31.882 31.514 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.864 31.491 33.296 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.797 32.775 32.800 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.029 32.318 35.507 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.319 32.327 35.067 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.369 36.894 35.009 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.521 36.011 36.496 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.053 37.242 35.325 1.00 0.00 LIG ATOM 7511 H19 LIG 1 95.914 37.734 36.770 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.868 33.248 37.520 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.193 32.735 37.627 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.408 34.060 39.668 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.682 34.378 39.258 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.524 37.707 37.518 1.00 0.00 LIG ATOM 7517 H25 LIG 1 92.959 36.841 36.081 1.00 0.00 LIG ATOM 7518 H26 LIG 1 92.666 36.194 37.717 1.00 0.00 LIG TER REMARK Energy: 24.1204 REMARK SimpleFitness: 24.1204 REMARK FullFitness: -2146.3196 REMARK InterFull: -18.0418 REMARK IntraFull: 47.5982 REMARK solvFull: -2477.03 REMARK surfFull: 301.154 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2477.03 REMARK deltaGcompsolvnonpol: 301.154 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.42935 REMARK deltaGligsolvnonpol: 10.7041 REMARK deltaGvdw: -18.0418 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1280007 REMARK Cluster: 1 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 96.071 35.674 32.592 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.005 34.772 33.398 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.400 35.361 33.102 1.00 0.00 LIG ATOM 7475 C4 LIG 1 99.368 34.512 32.295 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.683 33.602 31.339 1.00 0.00 LIG ATOM 7477 O1 LIG 1 99.204 33.261 30.288 1.00 0.00 LIG ATOM 7478 C6 LIG 1 97.575 32.825 31.897 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.831 33.358 32.875 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.678 32.536 33.370 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.306 32.767 34.818 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.243 34.248 35.127 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.593 34.717 34.404 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.650 34.805 34.917 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.343 34.113 35.404 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.876 36.144 35.621 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.635 36.826 36.139 1.00 0.00 LIG ATOM 7488 C14 LIG 1 94.704 35.947 36.959 1.00 0.00 LIG ATOM 7489 C15 LIG 1 94.526 34.530 36.444 1.00 0.00 LIG ATOM 7490 H3 LIG 1 93.459 34.385 36.246 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.862 33.578 37.576 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.726 34.369 38.851 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.041 35.753 38.401 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.145 36.689 39.182 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.402 36.687 37.021 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.433 35.792 31.567 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.004 36.667 33.039 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.061 35.284 32.518 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.904 35.658 34.019 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.282 36.298 32.556 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.964 33.878 32.953 1.00 0.00 LIG ATOM 7502 H10 LIG 1 100.049 35.160 31.737 1.00 0.00 LIG ATOM 7503 H11 LIG 1 97.375 31.848 31.474 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.869 31.466 33.236 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.814 32.766 32.752 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.050 32.282 35.456 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.340 32.296 35.019 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.404 36.855 34.983 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.536 35.968 36.470 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.082 37.206 35.275 1.00 0.00 LIG ATOM 7511 H19 LIG 1 95.935 37.700 36.725 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.880 33.210 37.478 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.203 32.705 37.582 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.421 34.033 39.624 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.695 34.345 39.213 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.541 37.682 37.446 1.00 0.00 LIG ATOM 7517 H25 LIG 1 92.975 36.796 36.020 1.00 0.00 LIG ATOM 7518 H26 LIG 1 92.685 36.173 37.666 1.00 0.00 LIG TER REMARK Energy: -3.83532 REMARK SimpleFitness: -3.83532 REMARK FullFitness: -2174.9885 REMARK InterFull: -20.7222 REMARK IntraFull: 28.4337 REMARK solvFull: -2483.78 REMARK surfFull: 301.08 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.78 REMARK deltaGcompsolvnonpol: 301.08 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47748 REMARK deltaGligsolvnonpol: 10.6983 REMARK deltaGvdw: -20.7222 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7981734 REMARK Cluster: 2 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 96.332 33.107 32.041 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.036 32.724 33.337 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.519 32.546 33.017 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.787 31.312 32.182 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.322 30.103 32.935 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.824 29.002 32.767 1.00 0.00 LIG ATOM 7478 C6 LIG 1 97.065 30.226 33.700 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.464 31.419 33.838 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.127 31.489 34.500 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.111 32.531 35.592 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.471 33.880 35.012 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.749 34.127 34.237 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.879 33.826 34.414 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.542 33.554 35.239 1.00 0.00 LIG ATOM 7486 C12 LIG 1 97.324 35.221 33.943 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.181 36.291 35.021 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.763 36.316 35.541 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.462 34.945 36.089 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.254 34.674 36.791 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.222 35.136 36.931 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.477 36.457 37.642 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.531 37.103 36.790 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.033 38.193 37.022 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.783 36.842 34.490 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.271 32.269 31.341 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.860 33.918 31.532 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.318 33.442 32.238 1.00 0.00 LIG ATOM 7499 H7 LIG 1 99.077 32.450 33.952 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.908 33.421 32.490 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.860 31.218 32.006 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.279 31.346 31.215 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.626 29.311 34.076 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.836 30.523 34.926 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.375 31.745 33.750 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.819 32.265 36.383 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.113 32.559 36.037 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.747 35.528 33.069 1.00 0.00 LIG ATOM 7509 H17 LIG 1 98.369 35.199 33.628 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.451 37.270 34.617 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.875 36.081 35.840 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.065 34.320 37.642 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.336 35.205 36.295 1.00 0.00 LIG ATOM 7514 H22 LIG 1 93.576 37.075 37.683 1.00 0.00 LIG ATOM 7515 H23 LIG 1 94.885 36.294 38.644 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.773 36.226 33.589 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.065 37.855 34.191 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.754 36.897 34.860 1.00 0.00 LIG TER REMARK Energy: -3.9123 REMARK SimpleFitness: -3.9123 REMARK FullFitness: -2174.8547 REMARK InterFull: -20.5377 REMARK IntraFull: 28.383 REMARK solvFull: -2483.79 REMARK surfFull: 301.09 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.79 REMARK deltaGcompsolvnonpol: 301.09 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48132 REMARK deltaGligsolvnonpol: 10.7086 REMARK deltaGvdw: -20.5377 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7811246 REMARK Cluster: 2 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 96.338 33.091 32.025 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.061 32.737 33.320 1.00 0.00 LIG ATOM 7474 C3 LIG 1 98.539 32.545 32.983 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.790 31.284 32.183 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.338 30.101 32.983 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.834 28.993 32.841 1.00 0.00 LIG ATOM 7478 C6 LIG 1 97.089 30.250 33.755 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.494 31.448 33.865 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.166 31.540 34.542 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.168 32.607 35.610 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.524 33.939 34.989 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.789 34.172 34.221 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.922 33.863 34.372 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.593 33.606 35.195 1.00 0.00 LIG ATOM 7486 C12 LIG 1 97.366 35.243 33.860 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.248 36.340 34.912 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.841 36.383 35.459 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.546 35.026 36.043 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.356 34.768 36.729 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.330 35.243 36.914 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.610 36.581 37.586 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.643 37.201 36.692 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.148 38.298 36.880 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.839 36.883 34.417 1.00 0.00 LIG ATOM 7496 H4 LIG 1 96.248 32.231 31.355 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.872 33.874 31.480 1.00 0.00 LIG ATOM 7498 H6 LIG 1 95.333 33.453 32.224 1.00 0.00 LIG ATOM 7499 H7 LIG 1 99.112 32.477 33.913 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.919 33.403 32.422 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.860 31.182 31.990 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.261 31.290 31.226 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.648 29.349 34.163 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.876 30.586 34.994 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.407 31.783 33.794 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.888 32.360 36.397 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.176 32.649 36.067 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.773 35.530 32.990 1.00 0.00 LIG ATOM 7509 H17 LIG 1 98.404 35.208 33.525 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.510 37.308 34.478 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.958 36.149 35.723 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.195 34.446 37.649 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.424 35.299 36.304 1.00 0.00 LIG ATOM 7514 H22 LIG 1 93.713 37.204 37.634 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.042 36.442 38.581 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.812 36.249 33.528 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.112 37.891 34.093 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.819 36.944 34.806 1.00 0.00 LIG TER REMARK Energy: 1.02522 REMARK SimpleFitness: 1.02522 REMARK FullFitness: -2169.2124 REMARK InterFull: -19.9724 REMARK IntraFull: 33.5311 REMARK solvFull: -2483.52 REMARK surfFull: 300.749 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.52 REMARK deltaGcompsolvnonpol: 300.749 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.5202 REMARK deltaGligsolvnonpol: 10.8668 REMARK deltaGvdw: -19.9724 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7559676 REMARK Cluster: 2 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 95.602 32.353 32.747 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.408 32.164 34.021 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.799 31.749 33.512 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.492 30.742 34.397 1.00 0.00 LIG ATOM 7476 C5 LIG 1 97.601 29.556 34.555 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.012 28.407 34.526 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.248 29.847 35.038 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.741 31.071 34.833 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.428 31.412 35.454 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.580 32.633 36.328 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.097 33.802 35.513 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.359 34.032 34.745 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.448 33.466 34.861 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.154 33.279 35.669 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.974 34.705 34.113 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.061 35.948 34.997 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.718 36.236 35.629 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.313 35.007 36.405 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.132 34.740 37.077 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.196 35.476 37.308 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.680 36.837 37.786 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.702 37.221 36.754 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.314 38.278 36.756 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.713 36.737 34.594 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.541 31.419 32.179 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.055 33.101 32.092 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.586 32.659 32.970 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.458 32.606 33.377 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.695 31.298 32.520 1.00 0.00 LIG ATOM 7501 H9 LIG 1 98.699 31.158 35.383 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.427 30.415 33.938 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.727 29.076 35.591 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.039 30.589 36.063 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.688 31.602 34.675 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.269 32.425 37.153 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.608 32.874 36.766 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.333 34.923 33.257 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.969 34.519 33.708 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.392 36.806 34.406 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.812 35.790 35.776 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.017 34.798 38.146 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.266 35.576 36.745 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.171 36.763 38.760 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.863 37.563 37.819 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.720 36.915 35.018 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.598 36.038 33.766 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.052 37.687 34.169 1.00 0.00 LIG TER REMARK Energy: 1.09185 REMARK SimpleFitness: 1.09185 REMARK FullFitness: -2169.164 REMARK InterFull: -19.7353 REMARK IntraFull: 33.3354 REMARK solvFull: -2483.55 REMARK surfFull: 300.786 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.55 REMARK deltaGcompsolvnonpol: 300.786 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.5189 REMARK deltaGligsolvnonpol: 10.8724 REMARK deltaGvdw: -19.7353 REMARK deltaGelec: 0.0 REMARK deltaG: -6.732483 REMARK Cluster: 2 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 95.690 32.370 32.675 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.469 32.161 33.963 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.863 31.734 33.478 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.532 30.719 34.372 1.00 0.00 LIG ATOM 7476 C5 LIG 1 97.630 29.540 34.518 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.033 28.388 34.505 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.271 29.843 34.974 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.778 31.071 34.757 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.456 31.419 35.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.603 32.631 36.239 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.145 33.798 35.438 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.425 34.032 34.656 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.506 33.458 34.812 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.195 33.262 35.633 1.00 0.00 LIG ATOM 7486 C12 LIG 1 97.052 34.696 34.078 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.122 35.939 34.965 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.766 36.230 35.567 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.343 35.002 36.335 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.147 34.734 37.025 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.207 35.472 37.211 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.691 36.825 37.709 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.726 37.216 36.692 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.337 38.273 36.707 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.785 36.728 34.507 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.600 31.435 32.114 1.00 0.00 LIG ATOM 7497 H5 LIG 1 96.184 33.094 32.022 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.684 32.721 32.878 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.532 32.585 33.354 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.771 31.284 32.484 1.00 0.00 LIG ATOM 7501 H9 LIG 1 98.734 31.132 35.360 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.467 30.381 33.925 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.732 29.077 35.517 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.043 30.596 35.944 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.737 31.624 34.558 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.277 32.412 37.073 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.626 32.877 36.661 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.431 34.918 33.208 1.00 0.00 LIG ATOM 7509 H17 LIG 1 98.055 34.507 33.694 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.468 36.797 34.382 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.854 35.780 35.761 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.000 34.790 38.040 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.293 35.584 36.623 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.174 36.735 38.686 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.878 37.553 37.745 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.785 36.915 34.909 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.681 36.023 33.682 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.139 37.672 34.082 1.00 0.00 LIG TER REMARK Energy: 1.37976 REMARK SimpleFitness: 1.37976 REMARK FullFitness: -2168.7605 REMARK InterFull: -18.9647 REMARK IntraFull: 33.3983 REMARK solvFull: -2483.87 REMARK surfFull: 300.676 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.87 REMARK deltaGcompsolvnonpol: 300.676 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50568 REMARK deltaGligsolvnonpol: 10.8846 REMARK deltaGvdw: -18.9647 REMARK deltaGelec: 0.0 REMARK deltaG: -6.691543 REMARK Cluster: 2 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 95.535 32.588 32.716 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.554 32.466 33.829 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.861 32.252 33.059 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.850 31.399 33.798 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.209 30.087 34.112 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.794 29.023 33.999 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.905 30.152 34.785 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.176 31.273 34.679 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.906 31.400 35.458 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.947 32.636 36.329 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.246 33.882 35.512 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.421 34.049 34.819 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.570 33.717 34.744 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.349 33.547 35.490 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.953 35.030 34.044 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.979 36.226 34.991 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.647 36.362 35.691 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.390 35.076 36.433 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.262 34.865 37.056 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.277 35.407 37.401 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.645 36.798 37.902 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.605 37.293 36.858 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.168 38.376 36.898 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.549 36.806 34.726 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.538 31.698 32.079 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.746 33.449 32.077 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.529 32.685 33.109 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.337 33.189 32.771 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.640 31.743 32.115 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.181 31.871 34.723 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.705 31.224 33.149 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.594 29.300 35.377 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.735 30.526 36.094 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.053 31.459 34.777 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.713 32.516 37.101 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.987 32.738 36.840 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.265 35.231 33.221 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.949 34.953 33.604 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.210 37.140 34.438 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.776 36.090 35.728 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.209 34.691 38.225 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.314 35.426 36.887 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.162 36.748 38.864 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.768 37.447 37.965 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.570 36.892 35.205 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.446 36.121 33.886 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.789 37.791 34.313 1.00 0.00 LIG TER REMARK Energy: 1.72843 REMARK SimpleFitness: 1.72843 REMARK FullFitness: -2168.6572 REMARK InterFull: -19.2434 REMARK IntraFull: 33.8123 REMARK solvFull: -2483.85 REMARK surfFull: 300.624 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.85 REMARK deltaGcompsolvnonpol: 300.624 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50508 REMARK deltaGligsolvnonpol: 10.8567 REMARK deltaGvdw: -19.2434 REMARK deltaGelec: 0.0 REMARK deltaG: -6.719 REMARK Cluster: 2 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 95.438 32.470 32.846 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.448 32.349 33.969 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.770 32.157 33.215 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.747 31.266 33.931 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.090 29.954 34.203 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.661 28.885 34.055 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.791 30.015 34.884 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.070 31.143 34.801 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.798 31.255 35.579 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.834 32.475 36.470 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.116 33.735 35.670 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.285 33.907 34.984 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.436 33.597 34.889 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.226 33.438 35.622 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.780 34.926 34.197 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.800 36.114 35.156 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.482 36.220 35.889 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.257 34.916 36.611 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.142 34.708 37.215 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.163 35.211 37.614 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.510 36.605 38.123 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.448 37.129 37.074 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.995 38.220 37.121 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.360 36.675 34.960 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.440 31.576 32.216 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.665 33.324 32.203 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.428 32.583 33.230 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.259 33.101 32.979 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.562 31.689 32.246 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.075 31.707 34.871 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.609 31.096 33.288 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.475 29.153 35.458 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.627 30.371 36.202 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.947 31.323 34.897 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.606 32.351 37.236 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.875 32.560 36.988 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.069 35.120 33.392 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.766 34.875 33.734 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.002 37.038 34.606 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.616 35.986 35.873 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.134 34.485 38.431 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.186 35.211 37.127 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.037 36.557 39.080 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.622 37.238 38.201 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.540 37.700 34.622 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.379 36.664 35.445 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.298 36.052 34.071 1.00 0.00 LIG TER REMARK Energy: 1.70323 REMARK SimpleFitness: 1.70323 REMARK FullFitness: -2168.5745 REMARK InterFull: -19.0392 REMARK IntraFull: 33.7247 REMARK solvFull: -2483.91 REMARK surfFull: 300.65 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.91 REMARK deltaGcompsolvnonpol: 300.65 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.51339 REMARK deltaGligsolvnonpol: 10.8881 REMARK deltaGvdw: -19.0392 REMARK deltaGelec: 0.0 REMARK deltaG: -6.703345 REMARK Cluster: 2 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 95.470 32.493 32.756 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.466 32.386 33.892 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.794 32.193 33.151 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.774 31.345 33.910 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.138 30.024 34.196 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.725 28.964 34.062 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.821 30.071 34.848 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.086 31.187 34.733 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.805 31.301 35.494 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.844 32.522 36.384 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.129 33.779 35.581 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.297 33.950 34.895 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.448 33.641 34.800 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.238 33.497 35.539 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.783 34.964 34.093 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.805 36.160 35.041 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.497 36.261 35.794 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.284 34.957 36.519 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.181 34.749 37.107 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.204 35.249 37.537 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.555 36.644 38.040 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.478 37.167 36.979 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.026 38.261 37.020 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.356 36.706 34.882 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.491 31.600 32.123 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.690 33.350 32.115 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.456 32.589 33.130 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.267 33.138 32.889 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.603 31.693 32.196 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.068 31.818 34.845 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.655 31.182 33.290 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.506 29.213 35.427 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.622 30.417 36.114 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.961 31.376 34.804 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.616 32.399 37.150 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.886 32.612 36.904 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.066 35.152 33.291 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.765 34.910 33.621 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.986 37.081 34.480 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.635 36.050 35.746 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.190 34.522 38.353 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.219 35.245 37.066 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.094 36.597 38.989 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.667 37.275 38.129 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.313 36.110 33.973 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.493 37.748 34.575 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.377 36.642 35.365 1.00 0.00 LIG TER REMARK Energy: 1.81889 REMARK SimpleFitness: 1.81889 REMARK FullFitness: -2168.44 REMARK InterFull: -19.0954 REMARK IntraFull: 33.8655 REMARK solvFull: -2483.81 REMARK surfFull: 300.6 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.81 REMARK deltaGcompsolvnonpol: 300.6 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49959 REMARK deltaGligsolvnonpol: 10.8671 REMARK deltaGvdw: -19.0954 REMARK deltaGelec: 0.0 REMARK deltaG: -6.706137 REMARK Cluster: 2 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 95.394 32.470 32.897 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.441 32.390 33.985 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.742 32.214 33.189 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.765 31.365 33.892 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.149 30.042 34.204 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.740 28.986 34.049 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.867 30.082 34.922 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.112 31.190 34.843 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.848 31.279 35.639 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.855 32.517 36.507 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.116 33.773 35.693 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.273 33.936 35.020 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.425 33.648 34.890 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.231 33.512 35.610 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.739 34.972 34.178 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.761 36.166 35.129 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.460 36.259 35.894 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.262 34.957 36.626 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.163 34.759 37.209 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.190 35.247 37.654 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.557 36.636 38.159 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.448 37.171 37.075 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.997 38.262 37.107 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.314 36.700 34.987 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.378 31.557 32.294 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.588 33.305 32.221 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.398 32.589 33.313 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.195 33.166 32.913 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.514 31.722 32.238 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.103 31.826 34.819 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.619 31.209 33.233 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.589 29.222 35.516 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.713 30.402 36.280 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.983 31.308 34.971 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.622 32.417 37.281 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.891 32.593 37.017 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.013 35.151 33.382 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.719 34.929 33.701 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.936 37.089 34.569 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.596 36.055 35.828 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.181 34.518 38.469 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.200 35.252 37.193 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.130 36.576 39.088 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.675 37.268 38.286 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.499 37.709 34.607 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.347 36.724 35.498 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.216 36.050 34.123 1.00 0.00 LIG TER REMARK Energy: 1.88305 REMARK SimpleFitness: 1.88305 REMARK FullFitness: -2168.3877 REMARK InterFull: -19.1738 REMARK IntraFull: 33.9903 REMARK solvFull: -2483.79 REMARK surfFull: 300.586 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.79 REMARK deltaGcompsolvnonpol: 300.586 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.5088 REMARK deltaGligsolvnonpol: 10.8631 REMARK deltaGvdw: -19.1738 REMARK deltaGelec: 0.0 REMARK deltaG: -6.712712 REMARK Cluster: 2 REMARK ClusterRank: 8 ATOM 7472 C1 LIG 1 95.358 32.457 32.938 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.406 32.377 34.025 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.706 32.207 33.227 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.732 31.357 33.923 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.119 30.032 34.235 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.710 28.976 34.073 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.841 30.068 34.959 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.085 31.173 34.883 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.834 31.263 35.696 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.866 32.495 36.571 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.093 33.753 35.750 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.236 33.903 35.089 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.392 33.635 34.931 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.207 33.503 35.641 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.689 34.963 34.218 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.732 36.150 35.177 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.436 36.246 35.950 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.238 34.942 36.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.137 34.743 37.265 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.161 35.231 37.701 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.512 36.626 38.204 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.429 37.151 37.137 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.986 38.239 37.177 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.285 36.698 35.055 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.347 31.547 32.329 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.553 33.298 32.268 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.364 32.570 33.359 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.158 33.161 32.958 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.476 31.719 32.274 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.073 31.822 34.846 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.582 31.200 33.259 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.566 29.205 35.553 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.703 30.383 36.334 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.961 31.303 35.039 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.665 32.398 37.313 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.923 32.563 37.120 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.943 35.144 33.442 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.657 34.923 33.717 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.910 37.076 34.622 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.571 36.028 35.869 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.149 34.503 38.518 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.174 35.227 37.233 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.057 36.578 39.150 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.624 37.256 38.297 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.470 37.712 34.688 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.322 36.718 35.574 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.177 36.057 34.184 1.00 0.00 LIG TER REMARK Energy: 2.54164 REMARK SimpleFitness: 2.54164 REMARK FullFitness: -2167.7095 REMARK InterFull: -19.0187 REMARK IntraFull: 34.4401 REMARK solvFull: -2483.67 REMARK surfFull: 300.539 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.67 REMARK deltaGcompsolvnonpol: 300.539 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50766 REMARK deltaGligsolvnonpol: 10.8488 REMARK deltaGvdw: -19.0187 REMARK deltaGelec: 0.0 REMARK deltaG: -6.693851 REMARK Cluster: 2 REMARK ClusterRank: 9 ATOM 7472 C1 LIG 1 95.276 32.414 33.065 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.351 32.370 34.126 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.635 32.243 33.291 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.702 31.400 33.935 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.123 30.065 34.265 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.712 29.017 34.052 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.885 30.079 35.054 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.097 31.161 35.000 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.868 31.216 35.850 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.904 32.441 36.732 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.050 33.705 35.904 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.159 33.823 35.282 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.314 33.635 35.023 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.168 33.548 35.690 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.512 34.972 34.293 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.565 36.162 35.249 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.316 36.209 36.102 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.196 34.896 36.833 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.127 34.724 37.375 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.161 35.149 37.908 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.504 36.550 38.403 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.351 37.106 37.294 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.892 38.201 37.315 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.097 36.626 35.286 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.295 31.515 32.441 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.423 33.271 32.403 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.284 32.480 33.504 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.060 33.212 33.032 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.392 31.769 32.334 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.072 31.861 34.849 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.531 31.259 33.240 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.660 29.216 35.669 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.771 30.327 36.481 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.975 31.249 35.219 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.738 32.366 37.436 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.985 32.477 37.323 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.711 35.126 33.567 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.447 34.971 33.731 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.665 37.092 34.682 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.452 36.079 35.885 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.208 34.417 38.719 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.151 35.124 37.491 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.100 36.509 39.319 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.607 37.158 38.550 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.878 35.899 34.511 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.287 37.587 34.796 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.193 36.750 35.893 1.00 0.00 LIG TER REMARK Energy: 2.59344 REMARK SimpleFitness: 2.59344 REMARK FullFitness: -2167.639 REMARK InterFull: -19.1443 REMARK IntraFull: 34.6643 REMARK solvFull: -2483.69 REMARK surfFull: 300.531 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2483.69 REMARK deltaGcompsolvnonpol: 300.531 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50215 REMARK deltaGligsolvnonpol: 10.8486 REMARK deltaGvdw: -19.1443 REMARK deltaGelec: 0.0 REMARK deltaG: -6.708033 REMARK Cluster: 2 REMARK ClusterRank: 10 ATOM 7472 C1 LIG 1 95.230 32.343 33.109 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.313 32.337 34.164 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.600 32.234 33.329 1.00 0.00 LIG ATOM 7475 C4 LIG 1 98.676 31.391 33.961 1.00 0.00 LIG ATOM 7476 C5 LIG 1 98.108 30.049 34.278 1.00 0.00 LIG ATOM 7477 O1 LIG 1 98.715 29.010 34.066 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.872 30.045 35.072 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.080 31.127 35.041 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.860 31.170 35.904 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.878 32.405 36.775 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.001 33.667 35.941 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.101 33.774 35.330 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.252 33.612 35.043 1.00 0.00 LIG ATOM 7485 H2 LIG 1 97.119 33.563 35.698 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.388 34.941 34.288 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.475 36.132 35.238 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.250 36.180 36.124 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.153 34.866 36.860 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.096 34.704 37.384 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.138 35.119 37.952 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.492 36.519 38.441 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.315 37.076 37.314 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.849 38.175 37.322 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.008 36.594 35.343 1.00 0.00 LIG ATOM 7496 H4 LIG 1 95.225 31.409 32.537 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.389 33.157 32.398 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.246 32.456 33.554 1.00 0.00 LIG ATOM 7499 H7 LIG 1 98.018 33.212 33.092 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.361 31.779 32.363 1.00 0.00 LIG ATOM 7501 H9 LIG 1 99.045 31.847 34.878 1.00 0.00 LIG ATOM 7502 H10 LIG 1 99.504 31.267 33.261 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.652 29.170 35.672 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.791 30.287 36.548 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.961 31.174 35.282 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.716 32.350 37.477 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.961 32.433 37.369 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.542 35.073 33.610 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.287 34.952 33.671 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.565 37.061 34.668 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.379 36.043 35.849 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.199 34.386 38.761 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.122 35.096 37.551 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.108 36.478 39.344 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.599 37.127 38.607 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.709 35.823 34.644 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.212 37.504 34.772 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.144 36.806 35.980 1.00 0.00 LIG TER REMARK Energy: 2.43495 REMARK SimpleFitness: 2.43495 REMARK FullFitness: -2166.4766 REMARK InterFull: -20.8983 REMARK IntraFull: 32.2647 REMARK solvFull: -2478.47 REMARK surfFull: 300.627 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.47 REMARK deltaGcompsolvnonpol: 300.627 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43924 REMARK deltaGligsolvnonpol: 11.0675 REMARK deltaGvdw: -20.8983 REMARK deltaGelec: 0.0 REMARK deltaG: -6.569975 REMARK Cluster: 2 REMARK ClusterRank: 11 ATOM 7472 C1 LIG 1 95.212 31.534 33.221 1.00 0.00 LIG ATOM 7473 C2 LIG 1 95.870 31.475 34.590 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.196 30.765 34.318 1.00 0.00 LIG ATOM 7475 C4 LIG 1 97.810 30.219 35.576 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.877 29.247 36.230 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.278 28.366 36.975 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.452 29.617 36.260 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.029 30.675 35.554 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.686 31.245 35.855 1.00 0.00 LIG ATOM 7481 C9 LIG 1 93.888 32.596 36.510 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.720 33.519 35.633 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.125 33.765 34.756 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.048 32.883 35.198 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.641 32.756 36.105 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.819 33.872 34.309 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.046 35.236 34.963 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.748 35.812 35.481 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.107 34.778 36.380 1.00 0.00 LIG ATOM 7490 H3 LIG 1 95.844 34.468 37.129 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.064 35.538 37.159 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.794 36.817 37.528 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.848 36.932 36.466 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.607 37.885 36.356 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.904 36.330 34.322 1.00 0.00 LIG ATOM 7496 H4 LIG 1 94.995 30.528 32.849 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.873 32.011 32.495 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.280 32.091 33.240 1.00 0.00 LIG ATOM 7499 H7 LIG 1 97.911 31.422 33.822 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.026 29.927 33.633 1.00 0.00 LIG ATOM 7501 H9 LIG 1 98.031 31.022 36.282 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.733 29.693 35.326 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.821 29.100 36.970 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.114 30.602 36.528 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.098 31.339 34.942 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.385 32.467 37.476 1.00 0.00 LIG ATOM 7507 H15 LIG 1 92.910 33.043 36.706 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.280 34.023 33.372 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.793 33.461 34.039 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.510 35.919 34.245 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.748 35.133 35.789 1.00 0.00 LIG ATOM 7512 H20 LIG 1 93.716 35.002 38.046 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.204 35.764 36.528 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.284 36.724 38.500 1.00 0.00 LIG ATOM 7515 H23 LIG 1 94.122 37.675 37.520 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.848 35.596 33.521 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.353 37.226 33.881 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.884 36.588 34.621 1.00 0.00 LIG TER REMARK Energy: 3.04145 REMARK SimpleFitness: 3.04145 REMARK FullFitness: -2165.891 REMARK InterFull: -19.6992 REMARK IntraFull: 32.183 REMARK solvFull: -2479.04 REMARK surfFull: 300.665 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.04 REMARK deltaGcompsolvnonpol: 300.665 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44078 REMARK deltaGligsolvnonpol: 11.038 REMARK deltaGvdw: -19.6992 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4849486 REMARK Cluster: 2 REMARK ClusterRank: 12 ATOM 7472 C1 LIG 1 95.078 31.407 33.176 1.00 0.00 LIG ATOM 7473 C2 LIG 1 95.774 31.343 34.527 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.063 30.581 34.220 1.00 0.00 LIG ATOM 7475 C4 LIG 1 97.707 30.004 35.453 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.747 29.070 36.122 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.129 28.142 36.818 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.346 29.510 36.215 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.935 30.584 35.524 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.623 31.200 35.859 1.00 0.00 LIG ATOM 7481 C9 LIG 1 93.881 32.561 36.472 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.715 33.437 35.550 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.117 33.675 34.674 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.018 32.749 35.120 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.616 32.615 36.025 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.814 33.696 34.211 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.097 35.053 34.856 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.830 35.696 35.361 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.132 34.703 36.264 1.00 0.00 LIG ATOM 7490 H3 LIG 1 95.842 34.379 37.034 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.103 35.517 37.004 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.880 36.768 37.374 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.977 36.810 36.350 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.805 37.705 36.268 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.037 36.261 34.189 1.00 0.00 LIG ATOM 7496 H4 LIG 1 94.790 30.408 32.833 1.00 0.00 LIG ATOM 7497 H5 LIG 1 95.746 31.829 32.421 1.00 0.00 LIG ATOM 7498 H6 LIG 1 94.180 32.017 33.207 1.00 0.00 LIG ATOM 7499 H7 LIG 1 97.783 31.210 33.695 1.00 0.00 LIG ATOM 7500 H8 LIG 1 96.829 29.752 33.542 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.991 30.789 36.157 1.00 0.00 LIG ATOM 7502 H10 LIG 1 98.592 29.432 35.167 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.722 29.019 36.950 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.058 30.591 36.571 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.004 31.286 34.965 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.403 32.441 37.427 1.00 0.00 LIG ATOM 7507 H15 LIG 1 92.923 33.041 36.690 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.271 33.854 33.276 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.772 33.247 33.943 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.602 35.711 34.142 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.778 34.920 35.693 1.00 0.00 LIG ATOM 7512 H20 LIG 1 93.712 35.010 37.890 1.00 0.00 LIG ATOM 7513 H21 LIG 1 93.266 35.765 36.348 1.00 0.00 LIG ATOM 7514 H22 LIG 1 95.328 36.670 38.365 1.00 0.00 LIG ATOM 7515 H23 LIG 1 94.252 37.657 37.324 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.946 35.531 33.385 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.549 37.129 33.762 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.032 36.586 34.473 1.00 0.00 LIG TER REMARK Energy: 0.725618 REMARK SimpleFitness: 0.725618 REMARK FullFitness: -2171.0579 REMARK InterFull: -31.5685 REMARK IntraFull: 31.4996 REMARK solvFull: -2471.98 REMARK surfFull: 300.991 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.98 REMARK deltaGcompsolvnonpol: 300.991 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48424 REMARK deltaGligsolvnonpol: 11.0095 REMARK deltaGvdw: -31.5685 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1395144 REMARK Cluster: 3 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 71.996 46.686 31.595 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.122 46.917 30.586 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.547 47.933 29.598 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.263 47.947 28.269 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.153 46.584 27.661 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.094 46.417 26.452 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.423 45.441 28.553 1.00 0.00 LIG ATOM 7479 C7 LIG 1 73.458 45.626 29.882 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.999 44.547 30.757 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.270 45.053 31.406 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.015 46.340 32.176 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.321 46.131 32.986 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.411 47.419 31.274 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.149 47.638 30.495 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.230 48.708 32.082 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.542 49.193 32.689 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.095 48.117 33.588 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.306 46.876 32.752 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.937 47.133 31.891 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.133 45.971 33.635 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.124 46.923 34.284 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.497 48.273 34.070 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.988 49.332 34.434 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.218 47.959 34.828 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.127 46.233 31.109 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.664 47.633 32.026 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.287 46.033 32.420 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.554 48.938 30.015 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.495 47.689 29.416 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.319 48.209 28.379 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.781 48.663 27.598 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.694 44.500 28.091 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.224 43.638 30.190 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.268 44.269 31.521 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.034 45.233 30.642 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.657 44.279 32.073 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.834 49.500 31.453 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.491 48.560 32.872 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.379 50.114 33.255 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.255 49.423 31.892 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.644 45.186 33.070 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.512 45.492 34.396 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.085 46.876 33.772 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.242 46.711 35.350 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.239 47.538 34.594 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.050 48.937 35.287 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.674 47.328 35.597 1.00 0.00 LIG TER REMARK Energy: 0.730105 REMARK SimpleFitness: 0.730105 REMARK FullFitness: -2171.0347 REMARK InterFull: -31.4692 REMARK IntraFull: 31.4935 REMARK solvFull: -2472.07 REMARK surfFull: 301.011 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.07 REMARK deltaGcompsolvnonpol: 301.011 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48377 REMARK deltaGligsolvnonpol: 11.0098 REMARK deltaGvdw: -31.4692 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1338005 REMARK Cluster: 3 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 71.988 46.684 31.538 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.128 46.914 30.545 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.566 47.927 29.545 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.301 47.937 28.226 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.202 46.572 27.621 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.163 46.401 26.412 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.460 45.432 28.521 1.00 0.00 LIG ATOM 7479 C7 LIG 1 73.476 45.622 29.849 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.006 44.546 30.735 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.269 45.055 31.396 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.004 46.342 32.161 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.302 46.132 32.965 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.406 47.418 31.252 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.152 47.642 30.483 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.209 48.704 32.061 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.513 49.197 32.676 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.068 48.125 33.579 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.288 46.885 32.746 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.923 47.144 31.889 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.116 45.984 33.634 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.100 46.941 34.285 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.468 48.289 34.068 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.954 49.350 34.431 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.185 47.965 34.815 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.129 46.223 31.042 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.645 47.632 31.957 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.270 46.037 32.372 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.566 48.934 29.959 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.516 47.682 29.350 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.355 48.201 28.352 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.828 48.650 27.546 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.740 44.490 28.065 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.238 43.634 30.174 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.266 44.270 31.491 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.041 45.234 30.641 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.651 44.282 32.068 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.810 49.494 31.431 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.466 48.549 32.845 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.341 50.118 33.242 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.231 49.433 31.885 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.631 45.200 33.073 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.493 45.505 34.394 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.062 46.899 33.775 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.216 46.731 35.351 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.210 47.537 34.576 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.009 48.943 35.271 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.640 47.338 35.587 1.00 0.00 LIG TER REMARK Energy: 0.756133 REMARK SimpleFitness: 0.756133 REMARK FullFitness: -2170.9792 REMARK InterFull: -31.7021 REMARK IntraFull: 31.553 REMARK solvFull: -2471.8 REMARK surfFull: 300.97 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.8 REMARK deltaGcompsolvnonpol: 300.97 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4888 REMARK deltaGligsolvnonpol: 10.9965 REMARK deltaGvdw: -31.7021 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1416187 REMARK Cluster: 3 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 71.974 46.678 31.606 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.091 46.895 30.585 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.510 47.903 29.593 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.197 47.889 28.249 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.059 46.518 27.666 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.962 46.333 26.462 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.350 45.388 28.567 1.00 0.00 LIG ATOM 7479 C7 LIG 1 73.415 45.594 29.892 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.969 44.525 30.772 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.248 45.039 31.399 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.997 46.329 32.163 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.305 46.124 32.976 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.388 47.401 31.258 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.118 47.612 30.470 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.214 48.698 32.056 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.526 49.183 32.660 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.077 48.112 33.566 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.289 46.869 32.734 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.919 47.123 31.872 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.118 45.968 33.621 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.106 46.922 34.271 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.479 48.271 34.050 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.969 49.332 34.410 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.198 47.959 34.805 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.098 46.223 31.131 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.649 47.630 32.030 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.269 46.030 32.434 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.538 48.914 29.993 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.450 47.671 29.437 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.258 48.141 28.333 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.709 48.599 27.577 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.610 44.440 28.114 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.187 43.610 30.212 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.248 44.255 31.548 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.000 45.216 30.624 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.646 44.270 32.065 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.822 49.486 31.420 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.474 48.561 32.847 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.365 50.108 33.221 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.241 49.407 31.863 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.630 45.182 33.059 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.495 45.489 34.381 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.069 46.875 33.763 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.219 46.714 35.337 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.219 47.538 34.571 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.030 48.938 35.261 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.651 47.330 35.576 1.00 0.00 LIG TER REMARK Energy: 0.756133 REMARK SimpleFitness: 0.756133 REMARK FullFitness: -2170.9792 REMARK InterFull: -31.7021 REMARK IntraFull: 31.553 REMARK solvFull: -2471.8 REMARK surfFull: 300.97 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.8 REMARK deltaGcompsolvnonpol: 300.97 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4888 REMARK deltaGligsolvnonpol: 10.9965 REMARK deltaGvdw: -31.7021 REMARK deltaGelec: 0.0 REMARK deltaG: -7.1416187 REMARK Cluster: 3 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 71.974 46.678 31.606 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.091 46.895 30.585 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.510 47.903 29.593 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.197 47.889 28.249 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.059 46.518 27.666 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.962 46.333 26.462 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.350 45.388 28.567 1.00 0.00 LIG ATOM 7479 C7 LIG 1 73.415 45.594 29.892 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.969 44.525 30.772 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.248 45.039 31.399 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.997 46.329 32.163 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.305 46.124 32.976 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.388 47.401 31.258 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.118 47.612 30.470 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.214 48.698 32.056 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.526 49.183 32.660 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.077 48.112 33.566 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.289 46.869 32.734 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.919 47.123 31.872 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.118 45.968 33.621 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.106 46.922 34.271 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.479 48.271 34.050 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.969 49.332 34.410 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.198 47.959 34.805 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.098 46.223 31.131 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.649 47.630 32.030 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.269 46.030 32.434 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.538 48.914 29.993 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.450 47.671 29.437 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.258 48.141 28.333 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.709 48.599 27.577 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.610 44.440 28.114 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.187 43.610 30.212 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.248 44.255 31.548 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.000 45.216 30.624 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.646 44.270 32.065 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.822 49.486 31.420 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.474 48.561 32.847 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.365 50.108 33.221 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.241 49.407 31.863 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.630 45.182 33.059 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.495 45.489 34.381 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.069 46.875 33.763 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.219 46.714 35.337 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.219 47.538 34.571 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.030 48.938 35.261 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.651 47.330 35.576 1.00 0.00 LIG TER REMARK Energy: 3.50791 REMARK SimpleFitness: 3.50791 REMARK FullFitness: -2168.123 REMARK InterFull: -26.9658 REMARK IntraFull: 30.5637 REMARK solvFull: -2473.74 REMARK surfFull: 302.019 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.74 REMARK deltaGcompsolvnonpol: 302.019 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45694 REMARK deltaGligsolvnonpol: 11.0498 REMARK deltaGvdw: -26.9658 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7200446 REMARK Cluster: 3 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 73.282 46.271 30.153 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.677 46.323 29.527 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.498 47.215 28.295 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.632 47.076 27.305 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.704 45.648 26.854 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.112 45.342 25.745 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.552 44.609 27.892 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.130 44.943 29.122 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.265 43.961 30.238 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.275 44.490 31.239 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.901 45.886 31.711 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.968 45.808 32.270 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.738 46.845 30.520 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.704 46.863 30.005 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.494 48.287 30.983 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.511 48.773 32.006 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.574 47.801 33.159 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.979 46.460 32.599 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.867 46.595 31.969 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.433 45.663 33.800 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.209 46.676 34.622 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.703 47.996 34.112 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.056 49.087 34.532 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.285 47.828 33.983 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.570 45.803 29.466 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.914 47.279 30.359 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.247 45.709 31.089 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.369 48.263 28.569 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.569 46.928 27.791 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.591 47.363 27.744 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.433 47.701 26.431 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.907 43.614 27.655 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.602 42.983 29.878 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.300 43.801 30.725 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.270 44.519 30.783 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.328 43.804 32.088 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.490 48.388 31.400 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.545 48.963 30.128 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.241 49.770 32.364 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.494 48.859 31.533 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.056 44.807 33.526 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.574 45.293 34.366 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.282 46.604 34.431 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.996 46.559 35.686 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.413 47.519 33.403 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.094 48.844 34.342 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.337 47.181 34.862 1.00 0.00 LIG TER REMARK Energy: 3.50791 REMARK SimpleFitness: 3.50791 REMARK FullFitness: -2168.123 REMARK InterFull: -26.9658 REMARK IntraFull: 30.5637 REMARK solvFull: -2473.74 REMARK surfFull: 302.019 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.74 REMARK deltaGcompsolvnonpol: 302.019 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45694 REMARK deltaGligsolvnonpol: 11.0498 REMARK deltaGvdw: -26.9658 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7200446 REMARK Cluster: 3 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 73.282 46.271 30.153 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.677 46.323 29.527 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.498 47.215 28.295 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.632 47.076 27.305 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.704 45.648 26.854 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.112 45.342 25.745 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.552 44.609 27.892 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.130 44.943 29.122 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.265 43.961 30.238 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.275 44.490 31.239 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.901 45.886 31.711 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.968 45.808 32.270 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.738 46.845 30.520 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.704 46.863 30.005 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.494 48.287 30.983 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.511 48.773 32.006 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.574 47.801 33.159 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.979 46.460 32.599 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.867 46.595 31.969 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.433 45.663 33.800 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.209 46.676 34.622 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.703 47.996 34.112 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.056 49.087 34.532 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.285 47.828 33.983 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.570 45.803 29.466 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.914 47.279 30.359 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.247 45.709 31.089 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.369 48.263 28.569 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.569 46.928 27.791 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.591 47.363 27.744 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.433 47.701 26.431 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.907 43.614 27.655 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.602 42.983 29.878 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.300 43.801 30.725 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.270 44.519 30.783 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.328 43.804 32.088 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.490 48.388 31.400 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.545 48.963 30.128 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.241 49.770 32.364 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.494 48.859 31.533 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.056 44.807 33.526 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.574 45.293 34.366 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.282 46.604 34.431 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.996 46.559 35.686 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.413 47.519 33.403 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.094 48.844 34.342 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.337 47.181 34.862 1.00 0.00 LIG TER REMARK Energy: 3.79747 REMARK SimpleFitness: 3.79747 REMARK FullFitness: -2167.7705 REMARK InterFull: -27.0338 REMARK IntraFull: 30.5073 REMARK solvFull: -2473.38 REMARK surfFull: 302.136 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.38 REMARK deltaGcompsolvnonpol: 302.136 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47312 REMARK deltaGligsolvnonpol: 11.0618 REMARK deltaGvdw: -27.0338 REMARK deltaGelec: 0.0 REMARK deltaG: -6.693518 REMARK Cluster: 3 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 73.282 46.001 30.124 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.687 46.032 29.525 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.533 46.857 28.245 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.693 46.676 27.291 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.793 45.229 26.919 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.247 44.870 25.840 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.621 44.244 28.002 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.158 44.637 29.200 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.273 43.712 30.365 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.269 44.298 31.345 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.880 45.713 31.745 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.943 45.659 32.300 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.719 46.617 30.513 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.693 46.636 30.014 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.434 48.068 30.921 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.446 48.613 31.921 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.538 47.693 33.115 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.953 46.335 32.606 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.835 46.455 31.965 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.429 45.591 33.830 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.210 46.645 34.597 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.675 47.937 34.049 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.026 49.048 34.425 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.258 47.736 33.952 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.592 45.473 29.459 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.895 47.015 30.251 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.238 45.506 31.097 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.391 47.917 28.459 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.618 46.538 27.734 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.638 46.997 27.735 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.511 47.251 26.380 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.991 43.242 27.827 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.616 42.718 30.062 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.302 43.573 30.846 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.267 44.311 30.895 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.319 43.655 32.227 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.430 48.153 31.343 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.462 48.715 30.043 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.159 49.619 32.239 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.425 48.693 31.437 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.054 44.729 33.582 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.582 45.239 34.424 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.279 46.582 34.377 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.027 46.564 35.670 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.384 47.385 33.399 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.055 48.765 34.264 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.335 47.134 34.861 1.00 0.00 LIG TER REMARK Energy: 3.99625 REMARK SimpleFitness: 3.99625 REMARK FullFitness: -2167.5996 REMARK InterFull: -26.6839 REMARK IntraFull: 30.5423 REMARK solvFull: -2473.67 REMARK surfFull: 302.212 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.67 REMARK deltaGcompsolvnonpol: 302.212 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45962 REMARK deltaGligsolvnonpol: 11.0764 REMARK deltaGvdw: -26.6839 REMARK deltaGelec: 0.0 REMARK deltaG: -6.673184 REMARK Cluster: 3 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 73.437 46.021 30.116 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.860 46.046 29.557 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.750 46.877 28.276 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.940 46.699 27.360 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.051 45.252 26.985 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.550 44.898 25.927 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.831 44.261 28.057 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.334 44.650 29.241 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.403 43.720 30.405 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.383 44.290 31.410 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.000 45.708 31.804 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.054 45.658 32.343 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.865 46.623 30.577 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.850 46.650 30.100 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.563 48.069 30.996 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.554 48.612 32.016 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.639 47.675 33.198 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.065 46.324 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.950 46.456 32.045 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.537 45.569 33.898 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.317 46.619 34.669 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.766 47.915 34.142 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.099 49.025 34.532 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.356 47.702 34.028 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.765 45.491 29.435 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.048 47.037 30.227 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.365 45.534 31.091 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.606 47.937 28.494 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.851 46.562 27.735 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.871 47.019 27.836 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.788 47.277 26.445 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.199 43.257 27.888 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.737 42.720 30.108 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.418 43.598 30.861 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.393 44.290 30.988 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.402 43.644 32.292 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.554 48.139 31.407 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.592 48.728 30.127 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.250 49.610 32.343 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.538 48.715 31.549 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.165 44.710 33.645 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.689 45.214 34.489 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.384 46.564 34.441 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.144 46.522 35.741 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.485 47.361 33.464 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.149 48.723 34.362 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.430 47.084 34.926 1.00 0.00 LIG TER REMARK Energy: 5.00862 REMARK SimpleFitness: 5.00862 REMARK FullFitness: -2165.8481 REMARK InterFull: -25.7354 REMARK IntraFull: 30.6854 REMARK solvFull: -2473.24 REMARK surfFull: 302.442 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.24 REMARK deltaGcompsolvnonpol: 302.442 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47482 REMARK deltaGligsolvnonpol: 11.0406 REMARK deltaGvdw: -25.7354 REMARK deltaGelec: 0.0 REMARK deltaG: -6.531071 REMARK Cluster: 3 REMARK ClusterRank: 8 ATOM 7472 C1 LIG 1 73.940 47.158 28.965 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.375 46.654 28.796 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.813 47.230 27.447 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.018 46.522 26.872 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.686 45.072 26.690 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.207 44.396 25.816 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.955 44.411 27.788 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.406 45.147 28.767 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.940 44.471 30.014 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.823 44.917 31.162 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.821 46.431 31.286 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.804 46.739 31.534 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.281 47.083 29.973 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.291 46.706 29.778 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.428 48.602 30.120 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.241 49.033 31.335 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.682 48.384 32.579 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.769 46.892 32.368 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.783 46.640 32.034 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.620 46.306 33.749 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.450 47.231 34.616 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.518 48.495 33.811 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.031 49.533 34.201 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.298 48.934 32.936 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.293 46.748 28.183 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.899 48.247 28.876 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.495 46.888 29.925 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.008 48.301 27.509 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.985 47.123 26.737 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.889 46.612 27.527 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.258 46.943 25.892 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.990 43.329 27.828 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.988 43.381 29.928 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.896 44.724 30.219 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.848 44.567 31.004 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.463 44.457 32.085 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.440 49.058 30.180 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.911 49.020 29.235 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.226 50.122 31.432 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.286 48.739 31.197 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.967 45.271 33.811 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.574 46.337 34.062 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.463 46.846 34.757 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.958 47.407 35.575 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.563 48.764 32.147 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.355 50.015 33.097 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.897 48.496 33.856 1.00 0.00 LIG TER REMARK Energy: 2.33015 REMARK SimpleFitness: 2.33015 REMARK FullFitness: -2165.4548 REMARK InterFull: -23.1616 REMARK IntraFull: 29.0476 REMARK solvFull: -2472.42 REMARK surfFull: 301.079 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.42 REMARK deltaGcompsolvnonpol: 301.079 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45815 REMARK deltaGligsolvnonpol: 10.7468 REMARK deltaGvdw: -23.1616 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3395658 REMARK Cluster: 3 REMARK ClusterRank: 9 ATOM 7472 C1 LIG 1 72.247 45.105 31.422 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.187 45.789 30.434 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.340 46.435 29.338 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.755 45.423 28.377 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.850 44.618 27.752 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.731 44.118 26.643 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.986 44.237 28.609 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.107 44.748 29.843 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.214 44.272 30.722 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.041 45.440 31.196 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.168 46.407 31.965 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.777 45.904 32.846 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.012 46.911 31.099 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.470 47.484 30.287 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.160 47.901 31.902 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.991 49.061 32.426 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.167 48.567 33.233 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.965 47.626 32.366 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.216 48.140 31.429 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.275 47.448 33.100 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.587 48.858 33.580 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.258 49.544 33.521 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.087 50.721 33.794 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.700 48.015 34.573 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.771 44.223 30.984 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.446 45.779 31.737 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.780 44.778 32.315 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.958 47.140 28.772 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.522 47.011 29.778 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.230 45.947 27.576 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.058 44.745 28.876 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.676 43.498 28.220 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.866 43.560 30.205 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.794 43.749 31.586 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.501 45.951 30.344 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.848 45.067 31.831 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.679 47.398 32.743 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.361 48.313 31.282 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.375 49.748 33.013 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.367 49.605 31.567 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.069 47.060 32.457 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.158 46.767 33.947 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.269 49.364 32.892 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.984 48.861 34.598 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.977 47.212 34.439 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.210 48.802 35.154 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.519 47.629 35.188 1.00 0.00 LIG TER REMARK Energy: 2.37616 REMARK SimpleFitness: 2.37616 REMARK FullFitness: -2165.44 REMARK InterFull: -23.0304 REMARK IntraFull: 28.8457 REMARK solvFull: -2472.35 REMARK surfFull: 301.095 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.35 REMARK deltaGcompsolvnonpol: 301.095 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46388 REMARK deltaGligsolvnonpol: 10.7412 REMARK deltaGvdw: -23.0304 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3204875 REMARK Cluster: 3 REMARK ClusterRank: 10 ATOM 7472 C1 LIG 1 72.244 45.029 31.376 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.190 45.689 30.377 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.348 46.309 29.261 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.770 45.274 28.320 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.870 44.457 27.719 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.760 43.933 26.621 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.001 44.095 28.594 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.113 44.634 29.817 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.212 44.175 30.717 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.034 45.351 31.179 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.152 46.335 31.916 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.741 45.848 32.796 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.013 46.825 31.020 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.488 47.371 30.199 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.156 47.845 31.779 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.990 49.005 32.297 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.132 48.514 33.152 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.947 47.555 32.319 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.226 48.054 31.383 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.235 47.380 33.092 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.545 48.794 33.561 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.220 49.488 33.464 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.045 50.662 33.745 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.619 47.984 34.483 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.770 44.137 30.956 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.442 45.711 31.669 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.771 44.723 32.281 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.969 47.001 28.683 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.527 46.893 29.682 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.246 45.779 27.505 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.072 44.606 28.830 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.692 43.347 28.228 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.870 43.455 30.219 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.783 43.667 31.584 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.507 45.845 30.324 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.832 44.990 31.833 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.646 47.368 32.618 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.378 48.254 31.129 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.369 49.719 32.846 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.404 49.515 31.434 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.044 46.976 32.477 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.089 46.712 33.945 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.247 49.288 32.885 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.917 48.807 34.589 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.897 47.180 34.340 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.113 48.781 35.035 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.416 47.605 35.129 1.00 0.00 LIG TER REMARK Energy: 2.61758 REMARK SimpleFitness: 2.61758 REMARK FullFitness: -2165.1138 REMARK InterFull: -22.7281 REMARK IntraFull: 28.5694 REMARK solvFull: -2472.05 REMARK surfFull: 301.095 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.05 REMARK deltaGcompsolvnonpol: 301.095 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47177 REMARK deltaGligsolvnonpol: 10.729 REMARK deltaGvdw: -22.7281 REMARK deltaGelec: 0.0 REMARK deltaG: -6.27189 REMARK Cluster: 3 REMARK ClusterRank: 11 ATOM 7472 C1 LIG 1 72.224 44.857 31.342 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.134 45.499 30.298 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.254 46.065 29.183 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.673 44.989 28.291 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.771 44.168 27.694 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.641 43.600 26.620 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.929 43.858 28.551 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.062 44.441 29.752 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.189 44.030 30.640 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.994 45.233 31.061 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.101 46.215 31.789 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.701 45.734 32.677 1.00 0.00 LIG ATOM 7484 C11 LIG 1 73.954 46.669 30.885 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.422 47.183 30.039 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.095 47.718 31.603 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.928 48.890 32.095 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.055 48.419 32.981 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.885 47.449 32.176 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.173 47.932 31.233 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.162 47.293 32.969 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.458 48.713 33.431 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.134 49.402 33.299 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.943 50.571 33.597 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.522 47.909 34.314 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.750 43.948 30.959 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.422 45.537 31.638 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.779 44.581 32.240 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.847 46.749 28.567 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.431 46.648 29.606 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.123 45.458 27.471 1.00 0.00 LIG ATOM 7502 H10 LIG 1 70.996 44.329 28.840 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.624 43.108 28.194 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.853 43.313 30.146 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.787 43.533 31.527 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.440 45.717 30.186 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.810 44.904 31.709 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.572 47.270 32.450 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.328 48.110 30.932 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.303 49.621 32.616 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.357 49.376 31.223 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.982 46.886 32.372 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.007 46.633 33.827 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.176 49.201 32.767 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.806 48.734 34.467 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.807 47.099 34.175 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.005 48.714 34.844 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.312 47.545 34.978 1.00 0.00 LIG TER REMARK Energy: 2.61758 REMARK SimpleFitness: 2.61758 REMARK FullFitness: -2165.1138 REMARK InterFull: -22.7281 REMARK IntraFull: 28.5694 REMARK solvFull: -2472.05 REMARK surfFull: 301.095 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.05 REMARK deltaGcompsolvnonpol: 301.095 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47177 REMARK deltaGligsolvnonpol: 10.729 REMARK deltaGvdw: -22.7281 REMARK deltaGelec: 0.0 REMARK deltaG: -6.27189 REMARK Cluster: 3 REMARK ClusterRank: 12 ATOM 7472 C1 LIG 1 72.224 44.857 31.342 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.134 45.499 30.298 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.254 46.065 29.183 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.673 44.989 28.291 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.771 44.168 27.694 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.641 43.600 26.620 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.929 43.858 28.551 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.062 44.441 29.752 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.189 44.030 30.640 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.994 45.233 31.061 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.101 46.215 31.789 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.701 45.734 32.677 1.00 0.00 LIG ATOM 7484 C11 LIG 1 73.954 46.669 30.885 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.422 47.183 30.039 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.095 47.718 31.603 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.928 48.890 32.095 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.055 48.419 32.981 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.885 47.449 32.176 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.173 47.932 31.233 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.162 47.293 32.969 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.458 48.713 33.431 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.134 49.402 33.299 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.943 50.571 33.597 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.522 47.909 34.314 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.750 43.948 30.959 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.422 45.537 31.638 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.779 44.581 32.240 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.847 46.749 28.567 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.431 46.648 29.606 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.123 45.458 27.471 1.00 0.00 LIG ATOM 7502 H10 LIG 1 70.996 44.329 28.840 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.624 43.108 28.194 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.853 43.313 30.146 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.787 43.533 31.527 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.440 45.717 30.186 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.810 44.904 31.709 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.572 47.270 32.450 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.328 48.110 30.932 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.303 49.621 32.616 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.357 49.376 31.223 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.982 46.886 32.372 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.007 46.633 33.827 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.176 49.201 32.767 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.806 48.734 34.467 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.807 47.099 34.175 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.005 48.714 34.844 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.312 47.545 34.978 1.00 0.00 LIG TER REMARK Energy: -2.54263 REMARK SimpleFitness: -2.54263 REMARK FullFitness: -2170.9512 REMARK InterFull: -22.1554 REMARK IntraFull: 28.4823 REMARK solvFull: -2478.75 REMARK surfFull: 301.472 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.75 REMARK deltaGcompsolvnonpol: 301.472 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48937 REMARK deltaGligsolvnonpol: 10.7099 REMARK deltaGvdw: -22.1554 REMARK deltaGelec: 0.0 REMARK deltaG: -6.589203 REMARK Cluster: 4 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 93.326 32.684 36.231 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.724 32.940 36.781 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.609 33.111 38.295 1.00 0.00 LIG ATOM 7475 C4 LIG 1 93.923 34.405 38.680 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.676 35.569 38.115 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.661 36.670 38.645 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.274 35.404 36.776 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.263 34.209 36.163 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.789 34.109 34.768 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.748 32.956 34.614 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.055 31.671 35.010 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.175 31.553 34.376 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.658 31.745 36.487 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.585 31.913 37.036 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.124 30.403 37.012 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.016 29.218 36.668 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.288 29.198 35.182 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.985 30.491 34.845 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.817 30.638 35.545 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.607 30.247 33.490 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.123 28.819 33.582 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.333 28.239 34.718 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.375 27.065 35.051 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.021 28.898 34.376 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.724 33.594 36.218 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.792 31.951 36.842 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.364 32.302 35.211 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.609 33.088 38.740 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.046 32.285 38.729 1.00 0.00 LIG ATOM 7501 H9 LIG 1 93.918 34.498 39.767 1.00 0.00 LIG ATOM 7502 H10 LIG 1 92.891 34.444 38.323 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.674 36.291 36.300 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.290 35.032 34.456 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.950 33.955 34.087 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.632 33.107 35.239 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.081 32.911 33.575 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.123 30.207 36.623 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.030 30.441 38.099 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.540 28.285 36.982 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.958 29.299 37.220 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.413 30.951 33.267 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.854 30.331 32.701 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.184 28.799 33.840 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.936 28.266 32.658 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.236 29.639 34.535 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.613 27.926 34.671 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.211 28.850 33.300 1.00 0.00 LIG TER REMARK Energy: -2.55195 REMARK SimpleFitness: -2.55195 REMARK FullFitness: -2170.9407 REMARK InterFull: -22.0805 REMARK IntraFull: 28.4709 REMARK solvFull: -2478.81 REMARK surfFull: 301.479 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.81 REMARK deltaGcompsolvnonpol: 301.479 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48978 REMARK deltaGligsolvnonpol: 10.7096 REMARK deltaGvdw: -22.0805 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5850754 REMARK Cluster: 4 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 93.335 32.654 36.228 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.732 32.914 36.776 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.621 33.081 38.290 1.00 0.00 LIG ATOM 7475 C4 LIG 1 93.931 34.371 38.682 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.676 35.539 38.117 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.657 36.640 38.648 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.272 35.380 36.775 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.265 34.187 36.159 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.788 34.091 34.764 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.754 32.944 34.607 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.068 31.656 35.000 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.187 31.536 34.367 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.671 31.723 36.477 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.598 31.894 37.027 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.142 30.377 36.998 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.039 29.197 36.650 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.310 29.182 35.164 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.002 30.479 34.831 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.834 30.627 35.531 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.625 30.242 33.475 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.146 28.816 33.562 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.359 28.229 34.695 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.402 27.053 35.022 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.045 28.879 34.357 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.726 33.561 36.222 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.807 31.914 36.834 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.373 32.280 35.204 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.622 33.060 38.733 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.062 32.251 38.723 1.00 0.00 LIG ATOM 7501 H9 LIG 1 93.930 34.460 39.768 1.00 0.00 LIG ATOM 7502 H10 LIG 1 92.897 34.406 38.328 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.667 36.270 36.301 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.283 35.017 34.452 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.949 33.933 34.084 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.637 33.099 35.232 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.087 32.903 33.567 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.143 30.178 36.607 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.047 30.411 38.085 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.567 28.261 36.961 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.981 29.279 37.201 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.429 30.950 33.254 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.872 30.327 32.686 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.207 28.799 33.819 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.961 28.266 32.635 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.258 29.620 34.514 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.638 27.908 34.652 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.235 28.831 33.281 1.00 0.00 LIG TER REMARK Energy: 4.93222 REMARK SimpleFitness: 4.93222 REMARK FullFitness: -2163.3096 REMARK InterFull: -19.1988 REMARK IntraFull: 33.5762 REMARK solvFull: -2479.1 REMARK surfFull: 301.413 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.1 REMARK deltaGcompsolvnonpol: 301.413 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50863 REMARK deltaGligsolvnonpol: 10.8876 REMARK deltaGvdw: -19.1988 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3521466 REMARK Cluster: 4 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 93.242 32.477 36.025 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.526 32.846 36.751 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.062 32.977 38.204 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.856 33.959 39.018 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.794 35.296 38.351 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.787 36.342 38.983 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.117 35.305 36.916 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.052 34.161 36.217 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.589 34.136 34.825 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.659 33.078 34.694 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.072 31.733 35.067 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.239 31.560 34.388 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.594 31.746 36.531 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.462 31.998 37.140 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.162 30.345 37.005 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.137 29.233 36.640 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.435 29.283 35.160 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.078 30.621 34.897 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.879 30.786 35.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.742 30.464 33.548 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.310 29.054 33.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.524 28.389 34.672 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.576 27.193 34.918 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.199 28.950 34.318 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.719 31.668 36.540 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.429 32.148 35.006 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.558 33.327 35.983 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.082 32.020 38.712 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.016 33.304 38.217 1.00 0.00 LIG ATOM 7501 H9 LIG 1 94.405 34.039 40.007 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.898 33.647 39.119 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.492 36.228 36.491 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.005 35.105 34.529 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.783 33.907 34.129 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.510 33.306 35.339 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.020 33.070 33.663 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.180 30.086 36.607 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.061 30.342 38.092 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.718 28.261 36.913 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.062 29.355 37.212 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.524 31.209 33.379 1.00 0.00 LIG ATOM 7513 H21 LIG 1 97.005 30.557 32.746 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.366 29.062 33.859 1.00 0.00 LIG ATOM 7515 H23 LIG 1 98.161 28.541 32.629 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.366 29.633 34.499 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.845 27.942 34.556 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.406 28.970 33.244 1.00 0.00 LIG TER REMARK Energy: 4.9767 REMARK SimpleFitness: 4.9767 REMARK FullFitness: -2163.2407 REMARK InterFull: -19.4247 REMARK IntraFull: 33.6907 REMARK solvFull: -2478.95 REMARK surfFull: 301.443 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.95 REMARK deltaGcompsolvnonpol: 301.443 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.51118 REMARK deltaGligsolvnonpol: 10.8813 REMARK deltaGvdw: -19.4247 REMARK deltaGelec: 0.0 REMARK deltaG: -6.360738 REMARK Cluster: 4 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 93.244 32.413 36.038 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.535 32.794 36.748 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.083 32.957 38.202 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.872 33.967 38.988 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.804 35.284 38.286 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.794 36.346 38.891 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.127 35.256 36.851 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.060 34.096 36.181 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.591 34.037 34.787 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.656 32.972 34.675 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.064 31.639 35.077 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.221 31.460 34.410 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.602 31.688 36.545 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.478 31.957 37.137 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.178 30.300 37.063 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.139 29.175 36.705 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.409 29.188 35.219 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.058 30.515 34.915 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.874 30.690 35.626 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.694 30.322 33.557 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.249 28.908 33.609 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.481 28.275 34.731 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.533 27.086 35.006 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.154 28.848 34.409 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.728 31.610 36.569 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.416 32.073 35.020 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.556 33.261 35.995 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.117 32.015 38.735 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.034 33.274 38.217 1.00 0.00 LIG ATOM 7501 H9 LIG 1 94.422 34.074 39.974 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.915 33.662 39.098 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.501 36.169 36.403 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.009 34.998 34.467 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.780 33.796 34.100 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.511 33.210 35.313 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.014 32.941 33.643 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.185 30.036 36.695 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.101 30.325 38.151 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.720 28.211 37.008 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.076 29.303 37.256 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.480 31.056 33.357 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.942 30.407 32.767 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.311 28.910 33.857 1.00 0.00 LIG ATOM 7515 H23 LIG 1 98.070 28.376 32.671 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.330 29.540 34.592 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.798 27.847 34.672 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.341 28.846 33.330 1.00 0.00 LIG TER REMARK Energy: 5.0165 REMARK SimpleFitness: 5.0165 REMARK FullFitness: -2163.2253 REMARK InterFull: -19.5062 REMARK IntraFull: 33.6459 REMARK solvFull: -2478.81 REMARK surfFull: 301.445 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2478.81 REMARK deltaGcompsolvnonpol: 301.445 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.51007 REMARK deltaGligsolvnonpol: 10.8875 REMARK deltaGvdw: -19.5062 REMARK deltaGelec: 0.0 REMARK deltaG: -6.36035 REMARK Cluster: 4 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 93.233 32.411 36.036 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.522 32.802 36.743 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.062 32.994 38.191 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.865 34.001 38.966 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.813 35.310 38.246 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.815 36.380 38.839 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.133 35.261 36.811 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.054 34.092 36.157 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.585 34.009 34.764 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.647 32.937 34.668 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.049 31.614 35.095 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.205 31.427 34.432 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.589 31.693 36.563 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.466 31.975 37.147 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.167 30.318 37.113 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.123 29.183 36.772 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.381 29.166 35.285 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.035 30.482 34.949 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.858 30.667 35.650 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.658 30.258 33.590 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.201 28.841 33.661 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.445 28.237 34.807 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.493 27.054 35.109 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.118 28.815 34.491 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.716 31.617 36.580 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.405 32.051 35.024 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.546 33.259 35.976 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.071 32.058 38.738 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.019 33.331 38.192 1.00 0.00 LIG ATOM 7501 H9 LIG 1 94.415 34.128 39.950 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.904 33.684 39.080 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.514 36.163 36.350 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.007 34.962 34.429 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.774 33.760 34.081 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.503 33.183 35.302 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.003 32.886 33.637 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.170 30.049 36.759 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.100 30.368 38.201 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.704 28.228 37.099 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.064 29.322 37.314 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.448 30.981 33.370 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.901 30.335 32.804 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.267 28.838 33.894 1.00 0.00 LIG ATOM 7515 H23 LIG 1 98.004 28.292 32.737 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.301 29.520 34.661 1.00 0.00 LIG ATOM 7517 H25 LIG 1 94.755 27.825 34.784 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.297 28.783 33.412 1.00 0.00 LIG TER REMARK Energy: -2.54546 REMARK SimpleFitness: -2.54546 REMARK FullFitness: -2169.6416 REMARK InterFull: -31.487 REMARK IntraFull: 28.0567 REMARK solvFull: -2467.8 REMARK surfFull: 301.589 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.8 REMARK deltaGcompsolvnonpol: 301.589 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46728 REMARK deltaGligsolvnonpol: 10.7635 REMARK deltaGvdw: -31.487 REMARK deltaGelec: 0.0 REMARK deltaG: -6.797189 REMARK Cluster: 5 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 70.466 20.653 48.879 1.00 0.00 LIG ATOM 7473 C2 LIG 1 70.644 22.169 48.917 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.933 22.514 48.171 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.181 22.212 48.970 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.139 22.970 50.260 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.157 23.346 50.822 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.845 23.029 50.965 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.723 22.619 50.356 1.00 0.00 LIG ATOM 7480 C8 LIG 1 69.442 22.588 51.125 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.368 23.365 50.405 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.173 22.826 49.004 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.828 21.793 49.076 1.00 0.00 LIG ATOM 7484 C11 LIG 1 69.483 22.904 48.217 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.753 23.964 48.181 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.275 22.472 46.757 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.157 23.244 46.069 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.886 23.130 46.879 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.170 23.676 48.256 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.623 24.670 48.153 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.804 23.898 48.860 1.00 0.00 LIG ATOM 7492 C17 LIG 1 65.005 24.492 47.712 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.780 24.060 46.504 1.00 0.00 LIG ATOM 7494 O2 LIG 1 65.458 24.320 45.355 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.320 21.709 46.838 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.224 20.146 49.484 1.00 0.00 LIG ATOM 7497 H5 LIG 1 70.563 20.273 47.859 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.487 20.346 49.258 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.929 23.580 47.924 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.983 21.968 47.226 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.061 22.540 48.410 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.275 21.145 49.189 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.854 23.357 51.997 1.00 0.00 LIG ATOM 7504 H12 LIG 1 69.564 23.002 52.132 1.00 0.00 LIG ATOM 7505 H13 LIG 1 69.117 21.551 51.245 1.00 0.00 LIG ATOM 7506 H14 LIG 1 68.639 24.423 50.363 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.437 23.289 50.971 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.051 21.404 46.708 1.00 0.00 LIG ATOM 7509 H17 LIG 1 70.187 22.620 46.175 1.00 0.00 LIG ATOM 7510 H18 LIG 1 68.001 22.859 45.058 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.446 24.294 45.972 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.824 24.570 49.719 1.00 0.00 LIG ATOM 7513 H21 LIG 1 65.370 22.949 49.182 1.00 0.00 LIG ATOM 7514 H22 LIG 1 65.003 25.585 47.757 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.986 24.099 47.683 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.003 20.975 47.270 1.00 0.00 LIG ATOM 7517 H25 LIG 1 66.137 21.412 45.801 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.367 21.618 47.367 1.00 0.00 LIG TER REMARK Energy: -2.54978 REMARK SimpleFitness: -2.54978 REMARK FullFitness: -2169.626 REMARK InterFull: -31.4574 REMARK IntraFull: 28.0534 REMARK solvFull: -2467.81 REMARK surfFull: 301.588 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.81 REMARK deltaGcompsolvnonpol: 301.588 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46769 REMARK deltaGligsolvnonpol: 10.7631 REMARK deltaGvdw: -31.4574 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7950306 REMARK Cluster: 5 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 70.478 20.655 48.882 1.00 0.00 LIG ATOM 7473 C2 LIG 1 70.655 22.172 48.915 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.941 22.516 48.165 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.191 22.218 48.963 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.151 22.982 50.249 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.170 23.362 50.808 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.859 23.042 50.957 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.735 22.627 50.352 1.00 0.00 LIG ATOM 7480 C8 LIG 1 69.456 22.597 51.123 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.379 23.370 50.403 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.182 22.826 49.004 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.840 21.792 49.080 1.00 0.00 LIG ATOM 7484 C11 LIG 1 69.491 22.903 48.214 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.760 23.963 48.175 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.282 22.466 46.756 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.160 23.232 46.067 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.892 23.118 46.880 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.177 23.671 48.254 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.627 24.665 48.146 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.812 23.894 48.859 1.00 0.00 LIG ATOM 7492 C17 LIG 1 65.008 24.479 47.710 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.783 24.044 46.503 1.00 0.00 LIG ATOM 7494 O2 LIG 1 65.458 24.298 45.353 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.329 21.695 46.846 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.237 20.152 49.489 1.00 0.00 LIG ATOM 7497 H5 LIG 1 70.576 20.272 47.863 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.500 20.349 49.262 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.935 23.581 47.914 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.991 21.966 47.221 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.070 22.545 48.400 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.287 21.152 49.186 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.869 23.374 51.987 1.00 0.00 LIG ATOM 7504 H12 LIG 1 69.579 23.015 52.128 1.00 0.00 LIG ATOM 7505 H13 LIG 1 69.134 21.560 51.248 1.00 0.00 LIG ATOM 7506 H14 LIG 1 68.647 24.428 50.357 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.449 23.293 50.971 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.061 21.398 46.710 1.00 0.00 LIG ATOM 7509 H17 LIG 1 70.192 22.616 46.172 1.00 0.00 LIG ATOM 7510 H18 LIG 1 68.003 22.842 45.058 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.446 24.283 45.964 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.832 24.571 49.714 1.00 0.00 LIG ATOM 7513 H21 LIG 1 65.380 22.945 49.188 1.00 0.00 LIG ATOM 7514 H22 LIG 1 65.001 25.572 47.749 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.990 24.081 47.685 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.017 20.965 47.277 1.00 0.00 LIG ATOM 7517 H25 LIG 1 66.141 21.395 45.811 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.379 21.604 47.380 1.00 0.00 LIG TER REMARK Energy: -0.005043159 REMARK SimpleFitness: -0.005043159 REMARK FullFitness: -2166.6143 REMARK InterFull: -33.0396 REMARK IntraFull: 31.0842 REMARK solvFull: -2466.02 REMARK surfFull: 301.361 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.02 REMARK deltaGcompsolvnonpol: 301.361 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43299 REMARK deltaGligsolvnonpol: 11.0839 REMARK deltaGvdw: -33.0396 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8891044 REMARK Cluster: 5 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 69.191 20.361 48.205 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.707 21.739 48.616 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.150 21.770 48.108 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.967 22.878 48.733 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.982 22.711 50.222 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.893 23.152 50.907 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.719 22.299 50.865 1.00 0.00 LIG ATOM 7479 C7 LIG 1 69.679 21.904 50.115 1.00 0.00 LIG ATOM 7480 C8 LIG 1 68.329 21.798 50.739 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.465 22.905 50.173 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.413 22.851 48.655 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.881 21.944 48.362 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.824 22.869 48.044 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.277 23.825 48.328 1.00 0.00 LIG ATOM 7486 C12 LIG 1 68.739 22.883 46.514 1.00 0.00 LIG ATOM 7487 C13 LIG 1 67.917 24.059 46.003 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.541 24.029 46.624 1.00 0.00 LIG ATOM 7489 C15 LIG 1 66.694 24.069 48.124 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.319 24.930 48.394 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.305 24.382 48.633 1.00 0.00 LIG ATOM 7492 C17 LIG 1 64.791 25.423 47.648 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.725 25.271 46.486 1.00 0.00 LIG ATOM 7494 O2 LIG 1 65.758 26.022 45.525 1.00 0.00 LIG ATOM 7495 C19 LIG 1 65.714 22.863 46.076 1.00 0.00 LIG ATOM 7496 H4 LIG 1 69.747 19.572 48.721 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.327 20.202 47.132 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.132 20.214 48.429 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.191 21.851 47.020 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.627 20.815 48.353 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.551 23.857 48.495 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.997 22.825 48.371 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.633 22.454 51.933 1.00 0.00 LIG ATOM 7504 H12 LIG 1 68.375 21.902 51.828 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.882 20.822 50.537 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.861 23.876 50.485 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.459 22.821 50.587 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.304 21.949 46.153 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.734 22.951 46.073 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.845 24.024 44.912 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.418 24.995 46.263 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.308 24.764 49.657 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.675 23.489 48.611 1.00 0.00 LIG ATOM 7514 H22 LIG 1 64.883 26.435 48.047 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.761 25.218 47.346 1.00 0.00 LIG ATOM 7516 H24 LIG 1 64.680 22.866 46.432 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.671 22.923 44.984 1.00 0.00 LIG ATOM 7518 H26 LIG 1 66.145 21.894 46.334 1.00 0.00 LIG TER REMARK Energy: 0.09200332 REMARK SimpleFitness: 0.09200332 REMARK FullFitness: -2166.578 REMARK InterFull: -32.9164 REMARK IntraFull: 30.8496 REMARK solvFull: -2466.0 REMARK surfFull: 301.489 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.0 REMARK deltaGcompsolvnonpol: 301.489 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4328 REMARK deltaGligsolvnonpol: 11.0818 REMARK deltaGvdw: -32.9164 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8639264 REMARK Cluster: 5 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 69.563 20.300 48.598 1.00 0.00 LIG ATOM 7473 C2 LIG 1 70.048 21.730 48.835 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.471 21.741 48.269 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.277 22.930 48.736 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.348 22.931 50.232 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.274 23.461 50.829 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.122 22.564 50.966 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.068 22.059 50.306 1.00 0.00 LIG ATOM 7480 C8 LIG 1 68.746 21.979 50.992 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.813 22.977 50.338 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.720 22.759 48.837 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.218 21.806 48.661 1.00 0.00 LIG ATOM 7484 C11 LIG 1 69.110 22.766 48.180 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.534 23.761 48.355 1.00 0.00 LIG ATOM 7486 C12 LIG 1 68.988 22.627 46.659 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.086 23.694 46.053 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.733 23.666 46.724 1.00 0.00 LIG ATOM 7489 C15 LIG 1 66.934 23.882 48.203 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.531 24.791 48.350 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.551 24.196 48.726 1.00 0.00 LIG ATOM 7492 C17 LIG 1 64.977 25.120 47.662 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.850 24.843 46.476 1.00 0.00 LIG ATOM 7494 O2 LIG 1 65.798 25.461 45.425 1.00 0.00 LIG ATOM 7495 C19 LIG 1 65.952 22.407 46.340 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.166 19.589 49.170 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.660 20.031 47.543 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.520 20.146 48.883 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.469 21.701 47.179 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.984 20.831 48.599 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.826 23.865 48.404 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.295 22.862 48.343 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.070 22.833 52.014 1.00 0.00 LIG ATOM 7504 H12 LIG 1 68.826 22.212 52.059 1.00 0.00 LIG ATOM 7505 H13 LIG 1 68.334 20.969 50.923 1.00 0.00 LIG ATOM 7506 H14 LIG 1 68.167 23.994 50.533 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.823 22.889 50.791 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.604 21.638 46.401 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.968 22.712 46.186 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.981 23.533 44.976 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.542 24.678 46.188 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.567 24.676 49.706 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.953 23.285 48.807 1.00 0.00 LIG ATOM 7514 H22 LIG 1 65.090 26.169 47.945 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.932 24.885 47.441 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.449 21.494 46.674 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.856 22.349 45.252 1.00 0.00 LIG ATOM 7518 H26 LIG 1 64.937 22.395 46.747 1.00 0.00 LIG TER REMARK Energy: 0.105821 REMARK SimpleFitness: 0.105821 REMARK FullFitness: -2166.5273 REMARK InterFull: -32.5639 REMARK IntraFull: 30.7608 REMARK solvFull: -2466.25 REMARK surfFull: 301.526 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.25 REMARK deltaGcompsolvnonpol: 301.526 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4324 REMARK deltaGligsolvnonpol: 11.0718 REMARK deltaGvdw: -32.5639 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8414593 REMARK Cluster: 5 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 69.703 20.333 48.844 1.00 0.00 LIG ATOM 7473 C2 LIG 1 70.194 21.778 48.939 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.600 21.731 48.334 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.425 22.949 48.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.539 23.071 50.165 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.491 23.629 50.690 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.329 22.785 50.959 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.254 22.235 50.375 1.00 0.00 LIG ATOM 7480 C8 LIG 1 68.952 22.222 51.102 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.996 23.150 50.383 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.865 22.794 48.912 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.371 21.823 48.839 1.00 0.00 LIG ATOM 7484 C11 LIG 1 69.239 22.756 48.223 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.659 23.763 48.309 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.090 22.496 46.719 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.147 23.485 46.047 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.812 23.484 46.753 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.045 23.842 48.199 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.626 24.771 48.246 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.668 24.176 48.727 1.00 0.00 LIG ATOM 7492 C17 LIG 1 65.048 24.985 47.599 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.893 24.610 46.419 1.00 0.00 LIG ATOM 7494 O2 LIG 1 65.792 25.114 45.313 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.056 22.177 46.507 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.330 19.673 49.451 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.760 19.974 47.813 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.673 20.204 49.183 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.567 21.601 47.251 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.119 20.849 48.724 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.969 23.856 48.282 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.432 22.841 48.263 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.311 23.141 51.981 1.00 0.00 LIG ATOM 7504 H12 LIG 1 69.060 22.557 52.139 1.00 0.00 LIG ATOM 7505 H13 LIG 1 68.542 21.211 51.141 1.00 0.00 LIG ATOM 7506 H14 LIG 1 68.348 24.183 50.474 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.018 23.098 50.867 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.732 21.480 46.546 1.00 0.00 LIG ATOM 7509 H17 LIG 1 70.059 22.575 46.222 1.00 0.00 LIG ATOM 7510 H18 LIG 1 68.020 23.227 44.992 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.582 24.487 46.082 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.698 24.747 49.656 1.00 0.00 LIG ATOM 7513 H21 LIG 1 65.092 23.265 48.911 1.00 0.00 LIG ATOM 7514 H22 LIG 1 65.150 26.058 47.780 1.00 0.00 LIG ATOM 7515 H23 LIG 1 64.002 24.713 47.431 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.588 21.310 46.902 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.928 22.020 45.432 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.054 22.175 46.947 1.00 0.00 LIG TER REMARK Energy: 0.42453 REMARK SimpleFitness: 0.42453 REMARK FullFitness: -2165.8608 REMARK InterFull: -32.4728 REMARK IntraFull: 31.5161 REMARK solvFull: -2466.2 REMARK surfFull: 301.296 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.2 REMARK deltaGcompsolvnonpol: 301.296 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.41544 REMARK deltaGligsolvnonpol: 11.1115 REMARK deltaGvdw: -32.4728 REMARK deltaGelec: 0.0 REMARK deltaG: -6.856331 REMARK Cluster: 5 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 69.001 20.363 48.172 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.592 21.727 48.526 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.038 21.654 48.030 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.904 22.757 48.593 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.901 22.679 50.090 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.829 23.116 50.755 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.619 22.355 50.747 1.00 0.00 LIG ATOM 7479 C7 LIG 1 69.566 21.965 50.014 1.00 0.00 LIG ATOM 7480 C8 LIG 1 68.209 21.944 50.632 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.386 23.051 50.008 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.363 22.962 48.490 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.781 22.083 48.205 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.782 22.883 47.903 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.281 23.822 48.165 1.00 0.00 LIG ATOM 7486 C12 LIG 1 68.725 22.854 46.373 1.00 0.00 LIG ATOM 7487 C13 LIG 1 67.980 24.057 45.810 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.601 24.146 46.415 1.00 0.00 LIG ATOM 7489 C15 LIG 1 66.739 24.212 47.916 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.424 25.030 48.172 1.00 0.00 LIG ATOM 7491 C16 LIG 1 65.374 24.646 48.401 1.00 0.00 LIG ATOM 7492 C17 LIG 1 64.966 25.707 47.387 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.893 25.448 46.239 1.00 0.00 LIG ATOM 7494 O2 LIG 1 66.071 26.217 45.310 1.00 0.00 LIG ATOM 7495 C19 LIG 1 65.697 23.032 45.886 1.00 0.00 LIG ATOM 7496 H4 LIG 1 69.514 19.568 48.721 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.125 20.153 47.107 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.936 20.284 48.402 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.088 21.665 46.940 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.464 20.693 48.338 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.541 23.739 48.289 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.933 22.631 48.245 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.538 22.567 51.806 1.00 0.00 LIG ATOM 7504 H12 LIG 1 68.255 22.102 51.715 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.727 20.976 50.480 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.799 24.021 50.302 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.368 23.004 50.403 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.245 21.935 46.032 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.730 22.859 45.949 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.917 23.987 44.720 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.534 24.968 46.043 1.00 0.00 LIG ATOM 7512 H20 LIG 1 65.399 25.050 49.415 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.671 23.809 48.388 1.00 0.00 LIG ATOM 7514 H22 LIG 1 65.151 26.715 47.762 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.924 25.596 47.079 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.059 22.041 46.170 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.665 23.070 44.793 1.00 0.00 LIG ATOM 7518 H26 LIG 1 64.664 23.118 46.236 1.00 0.00 LIG TER REMARK Energy: 3.3089 REMARK SimpleFitness: 3.3089 REMARK FullFitness: -2162.9058 REMARK InterFull: -29.0564 REMARK IntraFull: 33.1725 REMARK solvFull: -2468.51 REMARK surfFull: 301.488 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.51 REMARK deltaGcompsolvnonpol: 301.488 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.41604 REMARK deltaGligsolvnonpol: 11.1777 REMARK deltaGvdw: -29.0564 REMARK deltaGelec: 0.0 REMARK deltaG: -6.662576 REMARK Cluster: 5 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 68.661 20.504 48.812 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.426 21.826 48.844 1.00 0.00 LIG ATOM 7474 C3 LIG 1 70.894 21.437 48.649 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.851 22.555 49.005 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.639 22.954 50.434 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.532 23.461 51.098 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.246 23.006 50.921 1.00 0.00 LIG ATOM 7479 C7 LIG 1 69.250 22.527 50.161 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.840 22.847 50.507 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.286 23.799 49.471 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.482 23.297 48.054 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.769 22.489 47.884 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.909 22.810 47.779 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.562 23.687 47.797 1.00 0.00 LIG ATOM 7486 C12 LIG 1 68.966 22.256 46.360 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.539 23.254 45.295 1.00 0.00 LIG ATOM 7488 C14 LIG 1 67.226 23.908 45.643 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.287 24.419 47.060 1.00 0.00 LIG ATOM 7490 H3 LIG 1 68.170 25.063 47.162 1.00 0.00 LIG ATOM 7491 C16 LIG 1 66.113 25.357 47.177 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.218 26.149 45.882 1.00 0.00 LIG ATOM 7493 C18 LIG 1 66.964 25.215 44.973 1.00 0.00 LIG ATOM 7494 O2 LIG 1 67.335 25.494 43.842 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.066 22.964 45.332 1.00 0.00 LIG ATOM 7496 H4 LIG 1 68.917 19.884 49.676 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.919 19.932 47.917 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.577 20.642 48.812 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.086 21.099 47.630 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.114 20.579 49.294 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.706 23.430 48.366 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.881 22.203 48.899 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.059 23.548 51.841 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.784 23.333 51.481 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.230 21.942 50.568 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.778 24.767 49.581 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.223 23.963 49.665 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.324 21.376 46.287 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.981 21.942 46.125 1.00 0.00 LIG ATOM 7510 H18 LIG 1 68.454 22.746 44.331 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.309 24.010 45.170 1.00 0.00 LIG ATOM 7512 H20 LIG 1 66.180 26.007 48.049 1.00 0.00 LIG ATOM 7513 H21 LIG 1 65.169 24.807 47.227 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.819 27.050 46.027 1.00 0.00 LIG ATOM 7515 H23 LIG 1 65.237 26.401 45.475 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.139 22.033 45.897 1.00 0.00 LIG ATOM 7517 H25 LIG 1 66.075 22.703 44.269 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.089 23.410 45.540 1.00 0.00 LIG TER REMARK Energy: 3.15703 REMARK SimpleFitness: 3.15703 REMARK FullFitness: -2162.8076 REMARK InterFull: -29.9601 REMARK IntraFull: 33.6335 REMARK solvFull: -2467.98 REMARK surfFull: 301.499 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.98 REMARK deltaGcompsolvnonpol: 301.499 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.40561 REMARK deltaGligsolvnonpol: 11.1956 REMARK deltaGvdw: -29.9601 REMARK deltaGelec: 0.0 REMARK deltaG: -6.716921 REMARK Cluster: 5 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 68.937 20.520 48.872 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.648 21.872 48.853 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.119 21.538 48.589 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.043 22.704 48.860 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.888 23.140 50.286 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.791 23.708 50.882 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.526 23.131 50.856 1.00 0.00 LIG ATOM 7479 C7 LIG 1 69.510 22.584 50.169 1.00 0.00 LIG ATOM 7480 C8 LIG 1 68.107 22.836 50.594 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.446 23.739 49.573 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.608 23.247 48.145 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.924 22.408 47.999 1.00 0.00 LIG ATOM 7484 C11 LIG 1 69.041 22.822 47.808 1.00 0.00 LIG ATOM 7485 H2 LIG 1 69.653 23.729 47.795 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.065 22.269 46.387 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.553 23.245 45.339 1.00 0.00 LIG ATOM 7488 C14 LIG 1 67.233 23.852 45.743 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.328 24.359 47.161 1.00 0.00 LIG ATOM 7490 H3 LIG 1 68.187 25.040 47.232 1.00 0.00 LIG ATOM 7491 C16 LIG 1 66.123 25.250 47.324 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.154 26.053 46.032 1.00 0.00 LIG ATOM 7493 C18 LIG 1 66.904 25.154 45.091 1.00 0.00 LIG ATOM 7494 O2 LIG 1 67.261 25.470 43.966 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.095 22.871 45.471 1.00 0.00 LIG ATOM 7496 H4 LIG 1 69.262 19.923 49.729 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.174 19.949 47.970 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.850 20.614 48.925 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.269 21.179 47.569 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.410 20.709 49.244 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.827 23.550 48.203 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.080 22.392 48.710 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.367 23.683 51.774 1.00 0.00 LIG ATOM 7504 H12 LIG 1 68.075 23.329 51.569 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.552 21.901 50.698 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.876 24.736 49.659 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.384 23.838 49.812 1.00 0.00 LIG ATOM 7508 H16 LIG 1 68.463 21.359 46.339 1.00 0.00 LIG ATOM 7509 H17 LIG 1 70.084 22.003 46.112 1.00 0.00 LIG ATOM 7510 H18 LIG 1 68.446 22.731 44.381 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.288 24.030 45.177 1.00 0.00 LIG ATOM 7512 H20 LIG 1 66.199 25.896 48.197 1.00 0.00 LIG ATOM 7513 H21 LIG 1 65.202 24.666 47.406 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.729 26.974 46.162 1.00 0.00 LIG ATOM 7515 H23 LIG 1 65.153 26.273 45.659 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.222 21.942 46.030 1.00 0.00 LIG ATOM 7517 H25 LIG 1 66.074 22.613 44.407 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.112 23.282 45.717 1.00 0.00 LIG TER REMARK Energy: 5.21533 REMARK SimpleFitness: 5.21533 REMARK FullFitness: -2169.2212 REMARK InterFull: -21.937 REMARK IntraFull: 28.8499 REMARK solvFull: -2480.51 REMARK surfFull: 304.376 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.51 REMARK deltaGcompsolvnonpol: 304.376 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44677 REMARK deltaGligsolvnonpol: 11.0533 REMARK deltaGvdw: -21.937 REMARK deltaGelec: 0.0 REMARK deltaG: -6.436627 REMARK Cluster: 6 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 81.943 76.625 61.997 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.974 75.837 60.685 1.00 0.00 LIG ATOM 7474 C3 LIG 1 81.014 76.589 59.759 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.522 75.743 58.607 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.832 74.527 59.142 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.923 73.982 58.535 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.487 73.833 60.266 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.493 74.429 60.925 1.00 0.00 LIG ATOM 7480 C8 LIG 1 82.322 73.639 61.878 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.724 73.534 61.319 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.335 74.893 60.992 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.516 75.424 61.930 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.405 75.732 60.112 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.334 75.199 59.165 1.00 0.00 LIG ATOM 7486 C12 LIG 1 84.031 77.084 59.763 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.528 77.143 59.988 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.237 75.863 59.588 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.664 74.641 60.288 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.527 73.851 59.543 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.711 74.181 61.287 1.00 0.00 LIG ATOM 7492 C17 LIG 1 88.041 74.637 60.745 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.658 75.897 60.057 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.469 76.732 59.685 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.238 75.656 58.083 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.960 76.554 62.471 1.00 0.00 LIG ATOM 7497 H5 LIG 1 82.131 77.686 61.819 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.683 76.277 62.721 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.465 77.505 59.371 1.00 0.00 LIG ATOM 7500 H8 LIG 1 80.143 76.908 60.342 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.346 75.429 57.962 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.800 76.311 58.015 1.00 0.00 LIG ATOM 7503 H11 LIG 1 80.196 72.806 60.455 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.921 72.631 62.025 1.00 0.00 LIG ATOM 7505 H13 LIG 1 82.339 74.112 62.862 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.702 72.927 60.408 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.350 72.999 62.037 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.579 77.901 60.327 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.818 77.299 58.712 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.713 77.353 61.046 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.942 77.992 59.435 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.687 73.099 61.439 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.533 74.659 62.255 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.426 73.934 60.002 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.773 74.820 61.536 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.241 75.389 57.732 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.918 74.852 57.787 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.554 76.566 57.565 1.00 0.00 LIG TER REMARK Energy: 5.21533 REMARK SimpleFitness: 5.21533 REMARK FullFitness: -2169.2212 REMARK InterFull: -21.937 REMARK IntraFull: 28.8499 REMARK solvFull: -2480.51 REMARK surfFull: 304.376 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.51 REMARK deltaGcompsolvnonpol: 304.376 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44677 REMARK deltaGligsolvnonpol: 11.0533 REMARK deltaGvdw: -21.937 REMARK deltaGelec: 0.0 REMARK deltaG: -6.436627 REMARK Cluster: 6 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 81.943 76.625 61.997 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.974 75.837 60.685 1.00 0.00 LIG ATOM 7474 C3 LIG 1 81.014 76.589 59.759 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.522 75.743 58.607 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.832 74.527 59.142 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.923 73.982 58.535 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.487 73.833 60.266 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.493 74.429 60.925 1.00 0.00 LIG ATOM 7480 C8 LIG 1 82.322 73.639 61.878 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.724 73.534 61.319 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.335 74.893 60.992 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.516 75.424 61.930 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.405 75.732 60.112 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.334 75.199 59.165 1.00 0.00 LIG ATOM 7486 C12 LIG 1 84.031 77.084 59.763 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.528 77.143 59.988 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.237 75.863 59.588 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.664 74.641 60.288 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.527 73.851 59.543 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.711 74.181 61.287 1.00 0.00 LIG ATOM 7492 C17 LIG 1 88.041 74.637 60.745 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.658 75.897 60.057 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.469 76.732 59.685 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.238 75.656 58.083 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.960 76.554 62.471 1.00 0.00 LIG ATOM 7497 H5 LIG 1 82.131 77.686 61.819 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.683 76.277 62.721 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.465 77.505 59.371 1.00 0.00 LIG ATOM 7500 H8 LIG 1 80.143 76.908 60.342 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.346 75.429 57.962 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.800 76.311 58.015 1.00 0.00 LIG ATOM 7503 H11 LIG 1 80.196 72.806 60.455 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.921 72.631 62.025 1.00 0.00 LIG ATOM 7505 H13 LIG 1 82.339 74.112 62.862 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.702 72.927 60.408 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.350 72.999 62.037 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.579 77.901 60.327 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.818 77.299 58.712 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.713 77.353 61.046 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.942 77.992 59.435 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.687 73.099 61.439 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.533 74.659 62.255 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.426 73.934 60.002 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.773 74.820 61.536 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.241 75.389 57.732 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.918 74.852 57.787 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.554 76.566 57.565 1.00 0.00 LIG TER REMARK Energy: 5.2248 REMARK SimpleFitness: 5.2248 REMARK FullFitness: -2169.1606 REMARK InterFull: -21.8565 REMARK IntraFull: 28.6929 REMARK solvFull: -2480.44 REMARK surfFull: 304.443 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.44 REMARK deltaGcompsolvnonpol: 304.443 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44965 REMARK deltaGligsolvnonpol: 11.0589 REMARK deltaGvdw: -21.8565 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4187403 REMARK Cluster: 6 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 81.851 76.606 62.000 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.901 75.818 60.690 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.959 76.573 59.746 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.483 75.728 58.587 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.778 74.517 59.115 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.872 73.977 58.498 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.416 73.818 60.246 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.415 74.411 60.920 1.00 0.00 LIG ATOM 7480 C8 LIG 1 82.228 73.618 61.884 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.637 73.507 61.343 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.255 74.866 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.422 75.393 61.972 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.340 75.712 60.139 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.282 75.185 59.189 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.973 77.066 59.813 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.465 77.121 60.074 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.174 75.846 59.655 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.595 74.619 60.343 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.473 73.831 59.594 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.632 74.162 61.355 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.969 74.621 60.832 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.595 75.873 60.125 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.412 76.700 59.750 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.175 75.660 58.146 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.863 76.522 62.465 1.00 0.00 LIG ATOM 7497 H5 LIG 1 82.028 77.669 61.823 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.590 76.265 62.729 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.419 77.487 59.365 1.00 0.00 LIG ATOM 7500 H8 LIG 1 80.081 76.894 60.315 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.316 75.409 57.955 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.773 76.299 57.983 1.00 0.00 LIG ATOM 7503 H11 LIG 1 80.121 72.792 60.430 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.820 72.611 62.024 1.00 0.00 LIG ATOM 7505 H13 LIG 1 82.234 74.091 62.869 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.625 72.901 60.432 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.253 72.971 62.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.507 77.883 60.366 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.788 77.283 58.757 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.629 77.304 61.142 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.892 77.981 59.550 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.609 73.079 61.508 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.441 74.639 62.321 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.372 73.912 60.104 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.684 74.817 61.635 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.168 75.440 57.786 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.820 74.829 57.846 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.534 76.562 57.642 1.00 0.00 LIG TER REMARK Energy: 5.2248 REMARK SimpleFitness: 5.2248 REMARK FullFitness: -2169.1606 REMARK InterFull: -21.8565 REMARK IntraFull: 28.6929 REMARK solvFull: -2480.44 REMARK surfFull: 304.443 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.44 REMARK deltaGcompsolvnonpol: 304.443 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44965 REMARK deltaGligsolvnonpol: 11.0589 REMARK deltaGvdw: -21.8565 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4187403 REMARK Cluster: 6 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 81.851 76.606 62.000 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.901 75.818 60.690 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.959 76.573 59.746 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.483 75.728 58.587 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.778 74.517 59.115 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.872 73.977 58.498 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.416 73.818 60.246 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.415 74.411 60.920 1.00 0.00 LIG ATOM 7480 C8 LIG 1 82.228 73.618 61.884 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.637 73.507 61.343 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.255 74.866 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.422 75.393 61.972 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.340 75.712 60.139 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.282 75.185 59.189 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.973 77.066 59.813 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.465 77.121 60.074 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.174 75.846 59.655 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.595 74.619 60.343 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.473 73.831 59.594 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.632 74.162 61.355 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.969 74.621 60.832 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.595 75.873 60.125 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.412 76.700 59.750 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.175 75.660 58.146 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.863 76.522 62.465 1.00 0.00 LIG ATOM 7497 H5 LIG 1 82.028 77.669 61.823 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.590 76.265 62.729 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.419 77.487 59.365 1.00 0.00 LIG ATOM 7500 H8 LIG 1 80.081 76.894 60.315 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.316 75.409 57.955 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.773 76.299 57.983 1.00 0.00 LIG ATOM 7503 H11 LIG 1 80.121 72.792 60.430 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.820 72.611 62.024 1.00 0.00 LIG ATOM 7505 H13 LIG 1 82.234 74.091 62.869 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.625 72.901 60.432 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.253 72.971 62.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.507 77.883 60.366 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.788 77.283 58.757 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.629 77.304 61.142 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.892 77.981 59.550 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.609 73.079 61.508 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.441 74.639 62.321 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.372 73.912 60.104 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.684 74.817 61.635 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.168 75.440 57.786 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.820 74.829 57.846 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.534 76.562 57.642 1.00 0.00 LIG TER REMARK Energy: 5.41005 REMARK SimpleFitness: 5.41005 REMARK FullFitness: -2168.9277 REMARK InterFull: -22.007 REMARK IntraFull: 28.7511 REMARK solvFull: -2480.23 REMARK surfFull: 304.558 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.23 REMARK deltaGcompsolvnonpol: 304.558 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45631 REMARK deltaGligsolvnonpol: 11.0542 REMARK deltaGvdw: -22.007 REMARK deltaGelec: 0.0 REMARK deltaG: -6.408395 REMARK Cluster: 6 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 81.617 76.630 61.942 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.700 75.849 60.630 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.786 76.609 59.664 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.341 75.765 58.492 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.613 74.560 58.999 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.715 74.031 58.360 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.222 73.853 60.140 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.206 74.440 60.840 1.00 0.00 LIG ATOM 7480 C8 LIG 1 81.994 73.639 61.817 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.418 73.533 61.314 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.043 74.895 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.179 75.416 61.981 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.153 75.744 60.117 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.119 75.220 59.164 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.795 77.098 59.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.275 77.158 60.126 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.005 75.889 59.729 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.406 74.656 60.386 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.310 73.874 59.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.409 74.191 61.428 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.761 74.656 60.952 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.407 75.919 60.254 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.233 76.754 59.918 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.066 75.710 58.221 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.612 76.563 62.370 1.00 0.00 LIG ATOM 7497 H5 LIG 1 81.822 77.690 61.780 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.321 76.270 62.696 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.258 77.522 59.296 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.893 76.932 60.209 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.192 75.438 57.889 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.654 76.339 57.864 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.921 72.827 60.310 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.584 72.630 61.936 1.00 0.00 LIG ATOM 7505 H13 LIG 1 81.973 74.102 62.806 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.431 72.936 60.396 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.013 72.990 62.051 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.305 77.917 60.335 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.651 77.308 58.743 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.396 77.337 61.200 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.718 78.023 59.623 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.383 73.108 61.572 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.186 74.661 62.391 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.186 73.958 60.225 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.452 74.840 61.779 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.077 75.473 57.827 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.737 74.893 57.940 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.425 76.621 57.734 1.00 0.00 LIG TER REMARK Energy: 5.41005 REMARK SimpleFitness: 5.41005 REMARK FullFitness: -2168.9277 REMARK InterFull: -22.007 REMARK IntraFull: 28.7511 REMARK solvFull: -2480.23 REMARK surfFull: 304.558 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.23 REMARK deltaGcompsolvnonpol: 304.558 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45631 REMARK deltaGligsolvnonpol: 11.0542 REMARK deltaGvdw: -22.007 REMARK deltaGelec: 0.0 REMARK deltaG: -6.408395 REMARK Cluster: 6 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 81.617 76.630 61.942 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.700 75.849 60.630 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.786 76.609 59.664 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.341 75.765 58.492 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.613 74.560 58.999 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.715 74.031 58.360 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.222 73.853 60.140 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.206 74.440 60.840 1.00 0.00 LIG ATOM 7480 C8 LIG 1 81.994 73.639 61.817 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.418 73.533 61.314 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.043 74.895 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.179 75.416 61.981 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.153 75.744 60.117 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.119 75.220 59.164 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.795 77.098 59.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.275 77.158 60.126 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.005 75.889 59.729 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.406 74.656 60.386 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.310 73.874 59.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.409 74.191 61.428 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.761 74.656 60.952 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.407 75.919 60.254 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.233 76.754 59.918 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.066 75.710 58.221 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.612 76.563 62.370 1.00 0.00 LIG ATOM 7497 H5 LIG 1 81.822 77.690 61.780 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.321 76.270 62.696 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.258 77.522 59.296 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.893 76.932 60.209 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.192 75.438 57.889 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.654 76.339 57.864 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.921 72.827 60.310 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.584 72.630 61.936 1.00 0.00 LIG ATOM 7505 H13 LIG 1 81.973 74.102 62.806 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.431 72.936 60.396 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.013 72.990 62.051 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.305 77.917 60.335 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.651 77.308 58.743 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.396 77.337 61.200 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.718 78.023 59.623 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.383 73.108 61.572 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.186 74.661 62.391 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.186 73.958 60.225 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.452 74.840 61.779 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.077 75.473 57.827 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.737 74.893 57.940 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.425 76.621 57.734 1.00 0.00 LIG TER REMARK Energy: 5.41005 REMARK SimpleFitness: 5.41005 REMARK FullFitness: -2168.9277 REMARK InterFull: -22.007 REMARK IntraFull: 28.7511 REMARK solvFull: -2480.23 REMARK surfFull: 304.558 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.23 REMARK deltaGcompsolvnonpol: 304.558 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45631 REMARK deltaGligsolvnonpol: 11.0542 REMARK deltaGvdw: -22.007 REMARK deltaGelec: 0.0 REMARK deltaG: -6.408395 REMARK Cluster: 6 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 81.617 76.630 61.942 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.700 75.849 60.630 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.786 76.609 59.664 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.341 75.765 58.492 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.613 74.560 58.999 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.715 74.031 58.360 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.222 73.853 60.140 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.206 74.440 60.840 1.00 0.00 LIG ATOM 7480 C8 LIG 1 81.994 73.639 61.817 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.418 73.533 61.314 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.043 74.895 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.179 75.416 61.981 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.153 75.744 60.117 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.119 75.220 59.164 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.795 77.098 59.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.275 77.158 60.126 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.005 75.889 59.729 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.406 74.656 60.386 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.310 73.874 59.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.409 74.191 61.428 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.761 74.656 60.952 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.407 75.919 60.254 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.233 76.754 59.918 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.066 75.710 58.221 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.612 76.563 62.370 1.00 0.00 LIG ATOM 7497 H5 LIG 1 81.822 77.690 61.780 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.321 76.270 62.696 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.258 77.522 59.296 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.893 76.932 60.209 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.192 75.438 57.889 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.654 76.339 57.864 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.921 72.827 60.310 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.584 72.630 61.936 1.00 0.00 LIG ATOM 7505 H13 LIG 1 81.973 74.102 62.806 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.431 72.936 60.396 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.013 72.990 62.051 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.305 77.917 60.335 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.651 77.308 58.743 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.396 77.337 61.200 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.718 78.023 59.623 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.383 73.108 61.572 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.186 74.661 62.391 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.186 73.958 60.225 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.452 74.840 61.779 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.077 75.473 57.827 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.737 74.893 57.940 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.425 76.621 57.734 1.00 0.00 LIG TER REMARK Energy: 5.41005 REMARK SimpleFitness: 5.41005 REMARK FullFitness: -2168.9277 REMARK InterFull: -22.007 REMARK IntraFull: 28.7511 REMARK solvFull: -2480.23 REMARK surfFull: 304.558 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.23 REMARK deltaGcompsolvnonpol: 304.558 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45631 REMARK deltaGligsolvnonpol: 11.0542 REMARK deltaGvdw: -22.007 REMARK deltaGelec: 0.0 REMARK deltaG: -6.408395 REMARK Cluster: 6 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 81.617 76.630 61.942 1.00 0.00 LIG ATOM 7473 C2 LIG 1 81.700 75.849 60.630 1.00 0.00 LIG ATOM 7474 C3 LIG 1 80.786 76.609 59.664 1.00 0.00 LIG ATOM 7475 C4 LIG 1 80.341 75.765 58.492 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.613 74.560 58.999 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.715 74.031 58.360 1.00 0.00 LIG ATOM 7478 C6 LIG 1 80.222 73.853 60.140 1.00 0.00 LIG ATOM 7479 C7 LIG 1 81.206 74.440 60.840 1.00 0.00 LIG ATOM 7480 C8 LIG 1 81.994 73.639 61.817 1.00 0.00 LIG ATOM 7481 C9 LIG 1 83.418 73.533 61.314 1.00 0.00 LIG ATOM 7482 C10 LIG 1 84.043 74.895 61.029 1.00 0.00 LIG ATOM 7483 H1 LIG 1 84.179 75.416 61.981 1.00 0.00 LIG ATOM 7484 C11 LIG 1 83.153 75.744 60.117 1.00 0.00 LIG ATOM 7485 H2 LIG 1 83.119 75.220 59.164 1.00 0.00 LIG ATOM 7486 C12 LIG 1 83.795 77.098 59.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.275 77.158 60.126 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.005 75.889 59.729 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.406 74.656 60.386 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.310 73.874 59.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.409 74.191 61.428 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.761 74.656 60.952 1.00 0.00 LIG ATOM 7493 C18 LIG 1 87.407 75.919 60.254 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.233 76.754 59.918 1.00 0.00 LIG ATOM 7495 C19 LIG 1 86.066 75.710 58.221 1.00 0.00 LIG ATOM 7496 H4 LIG 1 80.612 76.563 62.370 1.00 0.00 LIG ATOM 7497 H5 LIG 1 81.822 77.690 61.780 1.00 0.00 LIG ATOM 7498 H6 LIG 1 82.321 76.270 62.696 1.00 0.00 LIG ATOM 7499 H7 LIG 1 81.258 77.522 59.296 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.893 76.932 60.209 1.00 0.00 LIG ATOM 7501 H9 LIG 1 81.192 75.438 57.889 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.654 76.339 57.864 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.921 72.827 60.310 1.00 0.00 LIG ATOM 7504 H12 LIG 1 81.584 72.630 61.936 1.00 0.00 LIG ATOM 7505 H13 LIG 1 81.973 74.102 62.806 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.431 72.936 60.396 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.013 72.990 62.051 1.00 0.00 LIG ATOM 7508 H16 LIG 1 83.305 77.917 60.335 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.651 77.308 58.743 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.396 77.337 61.200 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.718 78.023 59.623 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.383 73.108 61.572 1.00 0.00 LIG ATOM 7513 H21 LIG 1 86.186 74.661 62.391 1.00 0.00 LIG ATOM 7514 H22 LIG 1 88.186 73.958 60.225 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.452 74.840 61.779 1.00 0.00 LIG ATOM 7516 H24 LIG 1 85.077 75.473 57.827 1.00 0.00 LIG ATOM 7517 H25 LIG 1 86.737 74.893 57.940 1.00 0.00 LIG ATOM 7518 H26 LIG 1 86.425 76.621 57.734 1.00 0.00 LIG TER REMARK Energy: -1.31018 REMARK SimpleFitness: -1.31018 REMARK FullFitness: -2168.8567 REMARK InterFull: -29.9244 REMARK IntraFull: 30.8707 REMARK solvFull: -2471.55 REMARK surfFull: 301.747 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.55 REMARK deltaGcompsolvnonpol: 301.747 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44998 REMARK deltaGligsolvnonpol: 11.1198 REMARK deltaGvdw: -29.9244 REMARK deltaGelec: 0.0 REMARK deltaG: -6.898683 REMARK Cluster: 7 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 65.035 23.232 46.665 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.172 24.246 46.772 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.490 25.548 47.186 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.381 26.750 46.990 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.771 26.857 45.553 1.00 0.00 LIG ATOM 7477 O1 LIG 1 67.042 27.935 45.048 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.118 25.604 44.859 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.868 24.425 45.448 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.502 23.195 44.902 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.581 22.786 45.881 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.008 22.550 47.265 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.340 21.690 47.212 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.255 23.788 47.771 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.997 24.589 47.849 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.735 23.557 49.193 1.00 0.00 LIG ATOM 7487 C13 LIG 1 67.844 23.149 50.154 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.576 21.940 49.620 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.119 22.298 48.259 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.679 23.239 48.341 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.146 21.231 47.962 1.00 0.00 LIG ATOM 7492 C17 LIG 1 70.853 21.049 49.298 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.869 21.602 50.287 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.050 21.626 51.495 1.00 0.00 LIG ATOM 7495 C19 LIG 1 67.695 20.690 49.673 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.443 23.219 47.585 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.387 22.214 46.485 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.356 23.496 45.848 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.142 25.510 48.219 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.592 25.684 46.576 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.285 26.688 47.599 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.832 27.653 47.263 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.676 25.681 43.934 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.947 23.369 43.918 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.769 22.395 44.776 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.340 23.566 45.937 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.082 21.889 45.522 1.00 0.00 LIG ATOM 7508 H16 LIG 1 65.958 22.790 49.191 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.274 24.466 49.580 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.423 22.926 51.136 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.539 23.984 50.285 1.00 0.00 LIG ATOM 7512 H20 LIG 1 70.845 21.528 47.175 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.660 20.301 47.652 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.768 21.645 49.342 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.061 19.996 49.503 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.788 20.794 49.074 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.383 20.499 50.704 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.215 19.793 49.326 1.00 0.00 LIG TER REMARK Energy: -1.33289 REMARK SimpleFitness: -1.33289 REMARK FullFitness: -2168.8047 REMARK InterFull: -30.0429 REMARK IntraFull: 30.8961 REMARK solvFull: -2471.4 REMARK surfFull: 301.742 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.4 REMARK deltaGcompsolvnonpol: 301.742 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44839 REMARK deltaGligsolvnonpol: 11.1252 REMARK deltaGvdw: -30.0429 REMARK deltaGelec: 0.0 REMARK deltaG: -6.901786 REMARK Cluster: 7 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 65.051 23.220 46.696 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.182 24.242 46.785 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.496 25.544 47.194 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.382 26.748 46.986 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.760 26.847 45.544 1.00 0.00 LIG ATOM 7477 O1 LIG 1 67.020 27.923 45.029 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.107 25.591 44.855 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.866 24.415 45.454 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.500 23.183 44.910 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.590 22.786 45.881 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.035 22.563 47.276 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.373 21.696 47.241 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.277 23.799 47.777 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.014 24.606 47.842 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.773 23.575 49.206 1.00 0.00 LIG ATOM 7487 C13 LIG 1 67.897 23.191 50.160 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.637 21.985 49.630 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.160 22.334 48.259 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.710 23.282 48.324 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.196 21.275 47.962 1.00 0.00 LIG ATOM 7492 C17 LIG 1 70.921 21.119 49.291 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.942 21.670 50.286 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.137 21.710 51.491 1.00 0.00 LIG ATOM 7495 C19 LIG 1 67.773 20.725 49.707 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.472 23.205 47.623 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.408 22.204 46.514 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.360 23.478 45.888 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.156 25.510 48.230 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.594 25.671 46.589 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.291 26.692 47.587 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.832 27.651 47.257 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.656 25.664 43.925 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.935 23.353 43.921 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.769 22.380 44.796 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.348 23.567 45.920 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.088 21.886 45.526 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.006 22.798 49.219 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.303 24.481 49.588 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.490 22.975 51.150 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.584 24.036 50.272 1.00 0.00 LIG ATOM 7512 H20 LIG 1 70.881 21.571 47.163 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.717 20.336 47.670 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.829 21.727 49.318 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.146 20.071 49.506 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.860 20.809 49.113 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.470 20.544 50.742 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.302 19.830 49.368 1.00 0.00 LIG TER REMARK Energy: -1.3166 REMARK SimpleFitness: -1.3166 REMARK FullFitness: -2168.5112 REMARK InterFull: -30.5557 REMARK IntraFull: 31.0685 REMARK solvFull: -2470.75 REMARK surfFull: 301.726 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.75 REMARK deltaGcompsolvnonpol: 301.726 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44364 REMARK deltaGligsolvnonpol: 11.1436 REMARK deltaGvdw: -30.5557 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9140673 REMARK Cluster: 7 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 65.122 23.156 46.820 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.229 24.208 46.840 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.526 25.505 47.233 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.382 26.722 46.974 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.727 26.792 45.523 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.958 27.857 44.974 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.074 25.525 44.854 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.868 24.359 45.484 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.502 23.125 44.950 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.634 22.773 45.891 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.145 22.594 47.316 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.514 21.704 47.347 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.367 23.822 47.805 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.082 24.651 47.825 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.918 23.617 49.254 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.089 23.316 50.182 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.870 22.131 49.663 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.319 22.452 48.259 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.825 23.425 48.268 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.393 21.435 47.955 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.181 21.369 49.256 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.215 21.906 50.273 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.461 22.012 51.465 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.074 20.833 49.822 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.576 23.153 47.767 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.499 22.145 46.655 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.396 23.373 46.030 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.210 25.489 48.277 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.607 25.598 46.645 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.304 26.700 47.558 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.820 27.620 47.235 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.595 25.585 43.906 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.900 23.275 43.942 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.782 22.306 44.884 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.384 23.562 45.865 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.127 21.865 45.549 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.190 22.805 49.315 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.416 24.511 49.623 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.725 23.114 51.192 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.739 24.194 50.247 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.029 21.732 47.117 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.953 20.462 47.720 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.055 22.024 49.221 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.471 20.344 49.499 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.138 20.848 49.261 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.819 20.681 50.875 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.636 19.952 49.499 1.00 0.00 LIG TER REMARK Energy: -1.29465 REMARK SimpleFitness: -1.29465 REMARK FullFitness: -2168.4258 REMARK InterFull: -30.6219 REMARK IntraFull: 31.0854 REMARK solvFull: -2470.61 REMARK surfFull: 301.721 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.61 REMARK deltaGcompsolvnonpol: 301.721 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44254 REMARK deltaGligsolvnonpol: 11.1436 REMARK deltaGvdw: -30.6219 REMARK deltaGelec: 0.0 REMARK deltaG: -6.912309 REMARK Cluster: 7 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 65.140 23.140 46.848 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.241 24.198 46.852 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.531 25.493 47.240 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.377 26.715 46.969 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.716 26.776 45.515 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.940 27.840 44.959 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.066 25.507 44.852 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.869 24.343 45.490 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.504 23.108 44.960 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.644 22.766 45.895 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.170 22.598 47.326 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.544 21.705 47.372 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.389 23.826 47.811 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.098 24.659 47.819 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.952 23.629 49.265 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.132 23.346 50.187 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.919 22.162 49.672 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.353 22.472 48.261 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.852 23.450 48.256 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.433 21.460 47.958 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.232 21.415 49.253 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.271 21.955 50.272 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.528 22.078 51.460 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.135 20.861 49.849 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.601 23.142 47.799 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.523 22.129 46.689 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.409 23.345 46.060 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.223 25.482 48.287 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.608 25.577 46.658 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.302 26.706 47.548 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.807 27.610 47.226 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.581 25.563 43.901 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.894 23.254 43.948 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.787 22.286 44.904 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.392 23.556 45.855 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.135 21.856 45.557 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.232 22.811 49.336 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.445 24.522 49.629 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.778 23.150 51.201 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.776 24.229 50.239 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.059 21.754 47.111 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.998 20.481 47.738 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.100 22.078 49.201 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.534 20.395 49.505 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.191 20.865 49.301 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.896 20.712 50.907 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.700 19.982 49.524 1.00 0.00 LIG TER REMARK Energy: -1.29465 REMARK SimpleFitness: -1.29465 REMARK FullFitness: -2168.4258 REMARK InterFull: -30.6219 REMARK IntraFull: 31.0854 REMARK solvFull: -2470.61 REMARK surfFull: 301.721 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.61 REMARK deltaGcompsolvnonpol: 301.721 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44254 REMARK deltaGligsolvnonpol: 11.1436 REMARK deltaGvdw: -30.6219 REMARK deltaGelec: 0.0 REMARK deltaG: -6.912309 REMARK Cluster: 7 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 65.140 23.140 46.848 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.241 24.198 46.852 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.531 25.493 47.240 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.377 26.715 46.969 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.716 26.776 45.515 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.940 27.840 44.959 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.066 25.507 44.852 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.869 24.343 45.490 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.504 23.108 44.960 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.644 22.766 45.895 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.170 22.598 47.326 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.544 21.705 47.372 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.389 23.826 47.811 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.098 24.659 47.819 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.952 23.629 49.265 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.132 23.346 50.187 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.919 22.162 49.672 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.353 22.472 48.261 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.852 23.450 48.256 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.433 21.460 47.958 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.232 21.415 49.253 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.271 21.955 50.272 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.528 22.078 51.460 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.135 20.861 49.849 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.601 23.142 47.799 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.523 22.129 46.689 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.409 23.345 46.060 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.223 25.482 48.287 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.608 25.577 46.658 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.302 26.706 47.548 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.807 27.610 47.226 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.581 25.563 43.901 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.894 23.254 43.948 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.787 22.286 44.904 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.392 23.556 45.855 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.135 21.856 45.557 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.232 22.811 49.336 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.445 24.522 49.629 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.778 23.150 51.201 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.776 24.229 50.239 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.059 21.754 47.111 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.998 20.481 47.738 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.100 22.078 49.201 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.534 20.395 49.505 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.191 20.865 49.301 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.896 20.712 50.907 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.700 19.982 49.524 1.00 0.00 LIG TER REMARK Energy: -1.26885 REMARK SimpleFitness: -1.26885 REMARK FullFitness: -2168.4062 REMARK InterFull: -30.5912 REMARK IntraFull: 31.0098 REMARK solvFull: -2470.56 REMARK surfFull: 301.735 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.56 REMARK deltaGcompsolvnonpol: 301.735 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4422 REMARK deltaGligsolvnonpol: 11.1339 REMARK deltaGvdw: -30.5912 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9041224 REMARK Cluster: 7 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 65.160 23.129 46.878 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.264 24.185 46.868 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.557 25.484 47.254 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.399 26.705 46.966 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.721 26.755 45.508 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.932 27.814 44.939 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.069 25.481 44.852 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.881 24.322 45.501 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.513 23.084 44.974 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.658 22.744 45.903 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.191 22.581 47.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.560 21.692 47.388 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.418 23.815 47.821 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.130 24.645 47.819 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.992 23.628 49.279 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.177 23.344 50.193 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.950 22.150 49.681 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.378 22.449 48.265 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.888 23.420 48.251 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.444 21.423 47.962 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.252 21.375 49.251 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.305 21.934 50.273 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.570 22.060 51.459 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.157 20.856 49.871 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.629 23.137 47.834 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.539 22.117 46.720 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.423 23.334 46.096 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.259 25.480 48.304 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.628 25.562 46.681 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.330 26.699 47.535 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.832 27.602 47.222 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.575 25.532 43.896 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.898 23.223 43.959 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.795 22.262 44.926 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.407 23.533 45.857 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.146 21.832 45.567 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.267 22.815 49.361 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.493 24.527 49.640 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.831 23.160 51.213 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.828 24.222 50.232 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.068 21.704 47.108 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.997 20.448 47.749 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.128 22.026 49.190 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.542 20.353 49.507 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.214 20.861 49.321 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.915 20.721 50.930 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.715 19.969 49.558 1.00 0.00 LIG TER REMARK Energy: -1.26885 REMARK SimpleFitness: -1.26885 REMARK FullFitness: -2168.4062 REMARK InterFull: -30.5912 REMARK IntraFull: 31.0098 REMARK solvFull: -2470.56 REMARK surfFull: 301.735 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.56 REMARK deltaGcompsolvnonpol: 301.735 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4422 REMARK deltaGligsolvnonpol: 11.1339 REMARK deltaGvdw: -30.5912 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9041224 REMARK Cluster: 7 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 65.160 23.129 46.878 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.264 24.185 46.868 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.557 25.484 47.254 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.399 26.705 46.966 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.721 26.755 45.508 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.932 27.814 44.939 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.069 25.481 44.852 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.881 24.322 45.501 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.513 23.084 44.974 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.658 22.744 45.903 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.191 22.581 47.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.560 21.692 47.388 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.418 23.815 47.821 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.130 24.645 47.819 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.992 23.628 49.279 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.177 23.344 50.193 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.950 22.150 49.681 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.378 22.449 48.265 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.888 23.420 48.251 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.444 21.423 47.962 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.252 21.375 49.251 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.305 21.934 50.273 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.570 22.060 51.459 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.157 20.856 49.871 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.629 23.137 47.834 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.539 22.117 46.720 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.423 23.334 46.096 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.259 25.480 48.304 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.628 25.562 46.681 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.330 26.699 47.535 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.832 27.602 47.222 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.575 25.532 43.896 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.898 23.223 43.959 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.795 22.262 44.926 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.407 23.533 45.857 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.146 21.832 45.567 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.267 22.815 49.361 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.493 24.527 49.640 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.831 23.160 51.213 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.828 24.222 50.232 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.068 21.704 47.108 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.997 20.448 47.749 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.128 22.026 49.190 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.542 20.353 49.507 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.214 20.861 49.321 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.915 20.721 50.930 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.715 19.969 49.558 1.00 0.00 LIG TER REMARK Energy: -1.26885 REMARK SimpleFitness: -1.26885 REMARK FullFitness: -2168.4062 REMARK InterFull: -30.5912 REMARK IntraFull: 31.0098 REMARK solvFull: -2470.56 REMARK surfFull: 301.735 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.56 REMARK deltaGcompsolvnonpol: 301.735 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4422 REMARK deltaGligsolvnonpol: 11.1339 REMARK deltaGvdw: -30.5912 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9041224 REMARK Cluster: 7 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 65.160 23.129 46.878 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.264 24.185 46.868 1.00 0.00 LIG ATOM 7474 C3 LIG 1 65.557 25.484 47.254 1.00 0.00 LIG ATOM 7475 C4 LIG 1 66.399 26.705 46.966 1.00 0.00 LIG ATOM 7476 C5 LIG 1 66.721 26.755 45.508 1.00 0.00 LIG ATOM 7477 O1 LIG 1 66.932 27.814 44.939 1.00 0.00 LIG ATOM 7478 C6 LIG 1 67.069 25.481 44.852 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.881 24.322 45.501 1.00 0.00 LIG ATOM 7480 C8 LIG 1 67.513 23.084 44.974 1.00 0.00 LIG ATOM 7481 C9 LIG 1 68.658 22.744 45.903 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.191 22.581 47.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 67.560 21.692 47.388 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.418 23.815 47.821 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.130 24.645 47.819 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.992 23.628 49.279 1.00 0.00 LIG ATOM 7487 C13 LIG 1 68.177 23.344 50.193 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.950 22.150 49.681 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.378 22.449 48.265 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.888 23.420 48.251 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.444 21.423 47.962 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.252 21.375 49.251 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.305 21.934 50.273 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.570 22.060 51.459 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.157 20.856 49.871 1.00 0.00 LIG ATOM 7496 H4 LIG 1 64.629 23.137 47.834 1.00 0.00 LIG ATOM 7497 H5 LIG 1 65.539 22.117 46.720 1.00 0.00 LIG ATOM 7498 H6 LIG 1 64.423 23.334 46.096 1.00 0.00 LIG ATOM 7499 H7 LIG 1 65.259 25.480 48.304 1.00 0.00 LIG ATOM 7500 H8 LIG 1 64.628 25.562 46.681 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.330 26.699 47.535 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.832 27.602 47.222 1.00 0.00 LIG ATOM 7503 H11 LIG 1 67.575 25.532 43.896 1.00 0.00 LIG ATOM 7504 H12 LIG 1 67.898 23.223 43.959 1.00 0.00 LIG ATOM 7505 H13 LIG 1 66.795 22.262 44.926 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.407 23.533 45.857 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.146 21.832 45.567 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.267 22.815 49.361 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.493 24.527 49.640 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.831 23.160 51.213 1.00 0.00 LIG ATOM 7511 H19 LIG 1 68.828 24.222 50.232 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.068 21.704 47.108 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.997 20.448 47.749 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.128 22.026 49.190 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.542 20.353 49.507 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.214 20.861 49.321 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.915 20.721 50.930 1.00 0.00 LIG ATOM 7518 H26 LIG 1 68.715 19.969 49.558 1.00 0.00 LIG TER REMARK Energy: -1.06834 REMARK SimpleFitness: -1.06834 REMARK FullFitness: -2168.6135 REMARK InterFull: -29.4921 REMARK IntraFull: 30.8895 REMARK solvFull: -2470.81 REMARK surfFull: 300.799 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.81 REMARK deltaGcompsolvnonpol: 300.799 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47257 REMARK deltaGligsolvnonpol: 11.0947 REMARK deltaGvdw: -29.4921 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8984237 REMARK Cluster: 8 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 93.858 30.862 35.555 1.00 0.00 LIG ATOM 7473 C2 LIG 1 95.009 31.473 36.349 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.495 30.327 37.236 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.368 30.793 38.376 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.623 31.799 39.204 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.789 31.906 40.409 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.773 32.776 38.500 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.533 32.630 37.190 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.946 33.770 36.434 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.029 34.336 35.543 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.604 33.262 34.631 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.822 32.961 33.933 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.104 32.043 35.424 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.919 32.399 36.057 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.743 31.009 34.491 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.848 31.611 33.630 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.322 32.811 32.873 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.799 33.802 33.883 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.573 33.977 34.639 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.668 35.098 33.120 1.00 0.00 LIG ATOM 7492 C17 LIG 1 97.929 35.125 32.268 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.347 33.684 32.225 1.00 0.00 LIG ATOM 7494 O2 LIG 1 99.312 33.270 31.599 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.326 32.394 31.789 1.00 0.00 LIG ATOM 7496 H4 LIG 1 93.023 30.606 36.214 1.00 0.00 LIG ATOM 7497 H5 LIG 1 94.177 29.940 35.062 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.477 31.530 34.784 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.021 29.566 36.658 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.622 29.821 37.661 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.298 31.235 38.013 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.611 29.941 39.017 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.460 33.653 39.054 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.580 34.557 37.100 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.090 33.443 35.839 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.832 34.759 36.156 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.610 35.153 34.950 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.982 30.563 33.847 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.183 30.194 35.069 1.00 0.00 LIG ATOM 7510 H18 LIG 1 98.230 30.861 32.932 1.00 0.00 LIG ATOM 7511 H19 LIG 1 98.684 31.909 34.270 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.611 35.970 33.777 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.775 35.089 32.488 1.00 0.00 LIG ATOM 7514 H22 LIG 1 98.718 35.707 32.752 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.726 35.503 31.263 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.451 31.887 32.200 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.806 31.702 31.090 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.965 33.242 31.200 1.00 0.00 LIG TER REMARK Energy: -1.03222 REMARK SimpleFitness: -1.03222 REMARK FullFitness: -2168.5842 REMARK InterFull: -29.4121 REMARK IntraFull: 30.9708 REMARK solvFull: -2470.9 REMARK surfFull: 300.757 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.9 REMARK deltaGcompsolvnonpol: 300.757 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46378 REMARK deltaGligsolvnonpol: 11.0802 REMARK deltaGvdw: -29.4121 REMARK deltaGelec: 0.0 REMARK deltaG: -6.899496 REMARK Cluster: 8 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 93.815 31.023 35.607 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.995 31.592 36.387 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.457 30.422 37.256 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.333 30.846 38.410 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.621 31.867 39.248 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.803 31.966 40.452 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.805 32.877 38.555 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.564 32.756 37.243 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.010 33.924 36.503 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.102 34.460 35.604 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.630 33.377 34.675 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.833 33.113 33.979 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.093 32.128 35.445 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.935 32.438 36.065 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.670 31.082 34.483 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.794 31.647 33.623 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.320 32.886 32.895 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.842 33.878 33.927 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.626 34.007 34.681 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.767 35.194 33.190 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.034 35.184 32.347 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.380 33.726 32.259 1.00 0.00 LIG ATOM 7494 O2 LIG 1 99.322 33.284 31.622 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.302 32.531 31.810 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.978 30.797 36.274 1.00 0.00 LIG ATOM 7497 H5 LIG 1 94.093 30.092 35.106 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.456 31.711 34.844 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.975 29.665 36.667 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.574 29.922 37.666 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.281 31.258 38.063 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.542 29.978 39.041 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.517 33.757 39.117 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.681 34.718 37.181 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.136 33.632 35.915 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.925 34.852 36.211 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.704 35.296 35.023 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.882 30.688 33.838 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.075 30.235 35.038 1.00 0.00 LIG ATOM 7510 H18 LIG 1 98.132 30.893 32.906 1.00 0.00 LIG ATOM 7511 H19 LIG 1 98.651 31.889 34.258 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.742 36.055 33.863 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.879 35.233 32.553 1.00 0.00 LIG ATOM 7514 H22 LIG 1 98.847 35.709 32.854 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.859 35.605 31.353 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.406 32.060 32.218 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.745 31.827 31.099 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.979 33.403 31.234 1.00 0.00 LIG TER REMARK Energy: -0.985887 REMARK SimpleFitness: -0.985887 REMARK FullFitness: -2168.5508 REMARK InterFull: -29.4753 REMARK IntraFull: 31.0677 REMARK solvFull: -2470.86 REMARK surfFull: 300.717 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.86 REMARK deltaGcompsolvnonpol: 300.717 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46 REMARK deltaGligsolvnonpol: 11.0975 REMARK deltaGvdw: -29.4753 REMARK deltaGelec: 0.0 REMARK deltaG: -6.908689 REMARK Cluster: 8 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 93.778 31.043 35.654 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.956 31.610 36.436 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.423 30.438 37.299 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.316 30.863 38.440 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.606 31.878 39.290 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.788 31.962 40.495 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.777 32.887 38.609 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.525 32.769 37.299 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.962 33.936 36.564 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.051 34.482 35.667 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.592 33.407 34.736 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.804 33.147 34.028 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.051 32.153 35.498 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.892 32.459 36.120 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.632 31.117 34.530 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.773 31.690 33.699 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.309 32.936 32.976 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.813 33.918 34.008 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.585 34.042 34.776 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.747 35.241 33.282 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.020 35.237 32.448 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.381 33.783 32.369 1.00 0.00 LIG ATOM 7494 O2 LIG 1 99.340 33.347 31.752 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.314 32.596 31.865 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.940 30.814 36.320 1.00 0.00 LIG ATOM 7497 H5 LIG 1 94.058 30.113 35.152 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.419 31.733 34.894 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.926 29.676 36.704 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.541 29.946 37.721 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.255 31.284 38.077 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.539 29.995 39.066 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.489 33.762 39.181 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.628 34.725 37.246 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.091 33.641 35.975 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.869 34.878 36.277 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.649 35.317 35.088 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.850 30.740 33.868 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.023 30.257 35.078 1.00 0.00 LIG ATOM 7510 H18 LIG 1 98.128 30.945 32.982 1.00 0.00 LIG ATOM 7511 H19 LIG 1 98.615 31.929 34.356 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.718 36.094 33.964 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.863 35.288 32.639 1.00 0.00 LIG ATOM 7514 H22 LIG 1 98.826 35.773 32.958 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.848 35.649 31.451 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.399 32.141 32.251 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.765 31.884 31.168 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.021 33.472 31.278 1.00 0.00 LIG TER REMARK Energy: -0.430038 REMARK SimpleFitness: -0.430038 REMARK FullFitness: -2168.14 REMARK InterFull: -28.9645 REMARK IntraFull: 31.2027 REMARK solvFull: -2471.07 REMARK surfFull: 300.692 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.07 REMARK deltaGcompsolvnonpol: 300.692 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47274 REMARK deltaGligsolvnonpol: 11.0533 REMARK deltaGvdw: -28.9645 REMARK deltaGelec: 0.0 REMARK deltaG: -6.870623 REMARK Cluster: 8 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 93.652 31.445 35.783 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.915 31.873 36.516 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.299 30.644 37.339 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.215 30.962 38.496 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.581 31.999 39.376 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.746 32.015 40.586 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.879 33.114 38.720 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.624 33.057 37.405 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.170 34.291 36.703 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.267 34.728 35.758 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.649 33.613 34.796 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.810 33.439 34.122 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.016 32.313 35.530 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.908 32.525 36.117 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.454 31.237 34.531 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.614 31.706 33.661 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.246 32.996 32.963 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.880 34.011 34.018 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.685 34.053 34.757 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.916 35.341 33.306 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.158 35.227 32.433 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.370 33.746 32.323 1.00 0.00 LIG ATOM 7494 O2 LIG 1 99.253 33.228 31.656 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.187 32.761 31.887 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.842 31.239 36.489 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.823 30.534 35.205 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.303 32.215 35.101 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.746 29.864 36.722 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.384 30.201 37.741 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.187 31.320 38.150 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.367 30.060 39.095 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.683 33.999 39.313 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.957 35.105 37.405 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.245 34.105 36.152 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.149 35.030 36.331 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.927 35.606 35.202 1.00 0.00 LIG ATOM 7508 H16 LIG 1 96.781 30.336 35.052 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.613 30.949 33.897 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.870 30.937 32.928 1.00 0.00 LIG ATOM 7511 H19 LIG 1 98.498 31.859 34.288 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.991 36.186 33.995 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.022 35.478 32.692 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.028 35.671 32.925 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.999 35.672 31.448 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.256 32.369 32.302 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.553 32.034 31.156 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.940 33.671 31.332 1.00 0.00 LIG TER REMARK Energy: 1.69734 REMARK SimpleFitness: 1.69734 REMARK FullFitness: -2168.3564 REMARK InterFull: -28.7619 REMARK IntraFull: 30.5525 REMARK solvFull: -2472.41 REMARK surfFull: 302.263 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.41 REMARK deltaGcompsolvnonpol: 302.263 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45785 REMARK deltaGligsolvnonpol: 11.0574 REMARK deltaGvdw: -28.7619 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7861366 REMARK Cluster: 9 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 69.579 23.582 50.749 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.195 22.199 50.229 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.601 21.489 51.447 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.546 19.987 51.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.940 19.479 51.071 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.279 18.360 51.425 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.798 20.247 50.148 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.416 21.465 49.735 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.118 22.098 48.581 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.149 22.162 47.419 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.885 22.915 47.801 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.151 23.955 47.996 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.218 22.287 49.036 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.945 21.265 48.756 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.897 22.997 49.359 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.947 23.033 48.170 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.638 23.651 46.975 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.872 22.836 46.681 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.586 21.779 46.601 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.281 23.262 45.292 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.956 23.349 44.549 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.955 23.487 45.658 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.754 23.631 45.488 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.864 25.149 47.179 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.352 23.506 51.520 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.718 24.079 51.205 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.965 24.238 49.966 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.608 21.867 51.686 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.222 21.715 52.321 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.923 19.695 50.433 1.00 0.00 LIG ATOM 7502 H10 LIG 1 68.150 19.532 52.194 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.662 19.740 49.735 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.001 21.526 48.279 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.467 23.101 48.842 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.884 21.148 47.101 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.641 22.643 46.571 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.091 24.017 49.698 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.382 22.490 50.176 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.047 23.601 48.424 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.626 22.015 47.931 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.964 22.554 44.817 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.769 24.239 45.313 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.750 22.428 43.997 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.927 24.218 43.886 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.488 25.352 48.049 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.906 25.653 47.343 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.334 25.631 46.317 1.00 0.00 LIG TER REMARK Energy: 1.70721 REMARK SimpleFitness: 1.70721 REMARK FullFitness: -2168.3464 REMARK InterFull: -28.7818 REMARK IntraFull: 30.5654 REMARK solvFull: -2472.37 REMARK surfFull: 302.24 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.37 REMARK deltaGcompsolvnonpol: 302.24 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45615 REMARK deltaGligsolvnonpol: 11.0573 REMARK deltaGvdw: -28.7818 REMARK deltaGelec: 0.0 REMARK deltaG: -6.787855 REMARK Cluster: 9 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 69.609 23.596 50.702 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.203 22.214 50.199 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.608 21.525 51.429 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.530 20.023 51.281 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.914 19.492 51.061 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.240 18.372 51.425 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.776 20.238 50.124 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.409 21.458 49.703 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.113 22.072 48.540 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.138 22.144 47.383 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.884 22.913 47.767 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.162 23.953 47.952 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.219 22.303 49.012 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.932 21.281 48.742 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.908 23.031 49.337 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.950 23.063 48.154 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.638 23.662 46.949 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.864 22.835 46.654 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.568 21.780 46.585 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.267 23.247 45.259 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.939 23.339 44.523 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.945 23.490 45.638 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.743 23.632 45.476 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.878 25.161 47.134 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.380 23.517 51.474 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.757 24.113 51.151 1.00 0.00 LIG ATOM 7498 H6 LIG 1 70.006 24.236 49.911 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.622 21.920 51.671 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.238 21.751 52.296 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.895 19.732 50.440 1.00 0.00 LIG ATOM 7502 H10 LIG 1 68.136 19.584 52.200 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.629 19.714 49.710 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.985 21.484 48.235 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.480 23.070 48.791 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.859 21.133 47.070 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.631 22.617 46.531 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.116 24.053 49.661 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.393 22.540 50.164 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.057 23.641 48.409 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.618 22.045 47.928 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.941 22.529 44.786 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.765 24.219 45.268 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.723 22.417 43.978 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.910 24.205 43.856 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.513 25.368 47.995 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.926 25.674 47.300 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.343 25.630 46.262 1.00 0.00 LIG TER REMARK Energy: 1.69538 REMARK SimpleFitness: 1.69538 REMARK FullFitness: -2168.3455 REMARK InterFull: -28.7658 REMARK IntraFull: 30.5373 REMARK solvFull: -2472.39 REMARK surfFull: 302.273 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.39 REMARK deltaGcompsolvnonpol: 302.273 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45926 REMARK deltaGligsolvnonpol: 11.0497 REMARK deltaGvdw: -28.7658 REMARK deltaGelec: 0.0 REMARK deltaG: -6.783519 REMARK Cluster: 9 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 69.573 23.591 50.755 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.202 22.203 50.241 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.613 21.494 51.463 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.578 19.991 51.311 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.977 19.498 51.104 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.330 18.387 51.470 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.826 20.267 50.174 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.431 21.478 49.751 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.127 22.111 48.594 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.158 22.163 47.431 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.888 22.908 47.810 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.148 23.951 48.004 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.226 22.277 49.046 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.964 21.251 48.768 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.897 22.975 49.366 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.949 23.005 48.174 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.637 23.630 46.982 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.877 22.822 46.689 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.597 21.764 46.609 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.283 23.252 45.300 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.959 23.332 44.556 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.956 23.466 45.664 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.755 23.609 45.492 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.855 25.129 47.190 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.342 23.525 51.531 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.707 24.086 51.203 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.960 24.245 49.971 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.614 21.861 51.696 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.228 21.735 52.337 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.959 19.684 50.463 1.00 0.00 LIG ATOM 7502 H10 LIG 1 68.186 19.539 52.226 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.695 19.767 49.766 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.015 21.545 48.294 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.468 23.117 48.850 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.900 21.147 47.117 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.647 22.644 46.581 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.080 23.996 49.706 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.385 22.463 50.181 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.045 23.565 48.428 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.637 21.984 47.934 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.971 22.548 44.825 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.766 24.232 45.322 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.758 22.410 44.005 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.925 24.200 43.891 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.472 25.335 48.064 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.894 25.629 47.346 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.329 25.613 46.331 1.00 0.00 LIG TER REMARK Energy: 1.6958 REMARK SimpleFitness: 1.6958 REMARK FullFitness: -2168.341 REMARK InterFull: -28.7767 REMARK IntraFull: 30.5417 REMARK solvFull: -2472.38 REMARK surfFull: 302.274 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.38 REMARK deltaGcompsolvnonpol: 302.274 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45887 REMARK deltaGligsolvnonpol: 11.0504 REMARK deltaGvdw: -28.7767 REMARK deltaGelec: 0.0 REMARK deltaG: -6.783935 REMARK Cluster: 9 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 69.571 23.589 50.756 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.201 22.200 50.241 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.612 21.491 51.463 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.576 19.988 51.310 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.976 19.495 51.104 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.329 18.384 51.469 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.826 20.265 50.175 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.430 21.476 49.752 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.126 22.109 48.595 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.158 22.159 47.432 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.888 22.905 47.810 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.149 23.947 48.005 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.225 22.275 49.046 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.963 21.249 48.769 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.897 22.973 49.365 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.949 23.002 48.173 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.638 23.628 46.982 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.877 22.820 46.689 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.597 21.762 46.608 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.285 23.251 45.300 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.960 23.330 44.555 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.957 23.465 45.663 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.756 23.609 45.491 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.856 25.127 47.190 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.341 23.523 51.531 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.705 24.081 51.205 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.956 24.243 49.972 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.612 21.858 51.695 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.226 21.731 52.337 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.958 19.682 50.462 1.00 0.00 LIG ATOM 7502 H10 LIG 1 68.185 19.535 52.224 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.695 19.765 49.767 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.015 21.543 48.296 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.466 23.116 48.850 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.899 21.142 47.120 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.646 22.638 46.581 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.080 23.995 49.705 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.384 22.462 50.181 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.044 23.561 48.426 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.638 21.981 47.932 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.974 22.548 44.825 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.766 24.231 45.323 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.760 22.407 44.005 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.926 24.197 43.890 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.472 25.332 48.065 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.895 25.627 47.345 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.331 25.611 46.332 1.00 0.00 LIG TER REMARK Energy: 1.69689 REMARK SimpleFitness: 1.69689 REMARK FullFitness: -2168.337 REMARK InterFull: -28.7677 REMARK IntraFull: 30.5289 REMARK solvFull: -2472.37 REMARK surfFull: 302.272 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.37 REMARK deltaGcompsolvnonpol: 302.272 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45908 REMARK deltaGligsolvnonpol: 11.0501 REMARK deltaGvdw: -28.7677 REMARK deltaGelec: 0.0 REMARK deltaG: -6.782633 REMARK Cluster: 9 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 69.570 23.583 50.753 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.201 22.195 50.235 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.614 21.482 51.456 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.582 19.980 51.300 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.982 19.490 51.092 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.338 18.379 51.455 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.829 20.263 50.163 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.431 21.474 49.744 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.126 22.111 48.588 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.156 22.162 47.426 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.885 22.905 47.807 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.145 23.947 48.004 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.224 22.271 49.041 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.964 21.245 48.761 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.895 22.965 49.363 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.947 22.999 48.172 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.635 23.629 46.982 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.874 22.822 46.686 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.593 21.765 46.603 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.280 23.256 45.298 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.956 23.340 44.555 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.953 23.471 45.664 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.753 23.617 45.493 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.853 25.128 47.197 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.341 23.517 51.526 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.703 24.073 51.205 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.952 24.240 49.969 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.614 21.847 51.690 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.228 21.722 52.331 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.963 19.674 50.451 1.00 0.00 LIG ATOM 7502 H10 LIG 1 68.191 19.524 52.213 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.699 19.766 49.754 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.015 21.547 48.286 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.465 23.117 48.845 1.00 0.00 LIG ATOM 7506 H14 LIG 1 69.899 21.146 47.110 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.643 22.645 46.576 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.076 23.985 49.709 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.383 22.448 50.176 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.042 23.557 48.427 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.636 21.979 47.927 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.967 22.553 44.820 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.764 24.235 45.323 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.753 22.421 44.000 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.922 24.210 43.894 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.469 25.329 48.072 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.892 25.627 47.353 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.329 25.615 46.341 1.00 0.00 LIG TER REMARK Energy: 1.43692 REMARK SimpleFitness: 1.43692 REMARK FullFitness: -2167.6436 REMARK InterFull: -27.1818 REMARK IntraFull: 29.8193 REMARK solvFull: -2472.38 REMARK surfFull: 302.099 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.38 REMARK deltaGcompsolvnonpol: 302.099 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.33853 REMARK deltaGligsolvnonpol: 11.3445 REMARK deltaGvdw: -27.1818 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6847982 REMARK Cluster: 9 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 69.515 23.452 50.323 1.00 0.00 LIG ATOM 7473 C2 LIG 1 68.857 22.189 49.767 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.339 21.451 51.006 1.00 0.00 LIG ATOM 7475 C4 LIG 1 68.068 19.987 50.751 1.00 0.00 LIG ATOM 7476 C5 LIG 1 69.341 19.336 50.305 1.00 0.00 LIG ATOM 7477 O1 LIG 1 69.582 18.162 50.541 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.144 20.063 49.303 1.00 0.00 LIG ATOM 7479 C7 LIG 1 69.876 21.349 49.035 1.00 0.00 LIG ATOM 7480 C8 LIG 1 70.474 21.980 47.821 1.00 0.00 LIG ATOM 7481 C9 LIG 1 69.358 22.281 46.842 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.311 23.175 47.483 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.818 24.104 47.757 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.743 22.521 48.749 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.307 21.564 48.451 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.585 23.334 49.327 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.325 24.633 48.596 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.175 24.453 47.095 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.227 23.545 46.478 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.707 24.078 45.652 1.00 0.00 LIG ATOM 7491 C16 LIG 1 66.492 22.350 45.877 1.00 0.00 LIG ATOM 7492 C17 LIG 1 65.054 22.761 45.692 1.00 0.00 LIG ATOM 7493 C18 LIG 1 64.884 23.776 46.761 1.00 0.00 LIG ATOM 7494 O2 LIG 1 63.793 24.215 47.095 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.201 25.815 46.426 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.345 23.194 50.986 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.916 24.104 49.544 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.803 24.038 50.910 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.442 21.921 51.408 1.00 0.00 LIG ATOM 7500 H8 LIG 1 69.092 21.527 51.798 1.00 0.00 LIG ATOM 7501 H9 LIG 1 67.303 19.845 49.984 1.00 0.00 LIG ATOM 7502 H10 LIG 1 67.744 19.507 51.678 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.856 19.487 48.725 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.203 21.322 47.338 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.006 22.898 48.085 1.00 0.00 LIG ATOM 7506 H14 LIG 1 68.905 21.340 46.516 1.00 0.00 LIG ATOM 7507 H15 LIG 1 69.766 22.768 45.952 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.732 23.560 50.384 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.681 22.722 49.275 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.148 25.322 48.797 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.426 25.099 49.013 1.00 0.00 LIG ATOM 7512 H20 LIG 1 66.528 21.482 46.540 1.00 0.00 LIG ATOM 7513 H21 LIG 1 66.936 22.045 44.927 1.00 0.00 LIG ATOM 7514 H22 LIG 1 64.905 23.244 44.723 1.00 0.00 LIG ATOM 7515 H23 LIG 1 64.363 21.926 45.829 1.00 0.00 LIG ATOM 7516 H24 LIG 1 66.046 25.731 45.346 1.00 0.00 LIG ATOM 7517 H25 LIG 1 67.165 26.302 46.595 1.00 0.00 LIG ATOM 7518 H26 LIG 1 65.415 26.462 46.827 1.00 0.00 LIG TER REMARK Energy: 7.92155 REMARK SimpleFitness: 7.92155 REMARK FullFitness: -2162.421 REMARK InterFull: -30.3838 REMARK IntraFull: 37.1419 REMARK solvFull: -2471.3 REMARK surfFull: 302.121 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.3 REMARK deltaGcompsolvnonpol: 302.121 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.51401 REMARK deltaGligsolvnonpol: 10.7321 REMARK deltaGvdw: -30.3838 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8508677 REMARK Cluster: 9 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 69.615 23.563 50.754 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.171 22.184 50.255 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.511 21.434 51.409 1.00 0.00 LIG ATOM 7475 C4 LIG 1 69.466 21.193 52.567 1.00 0.00 LIG ATOM 7476 C5 LIG 1 70.776 20.612 52.110 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.570 20.122 52.899 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.113 20.660 50.671 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.360 21.371 49.818 1.00 0.00 LIG ATOM 7480 C8 LIG 1 70.598 21.224 48.348 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.269 22.481 47.577 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.872 23.019 47.876 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.991 24.081 48.097 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.207 22.307 49.061 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.943 21.293 48.740 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.867 22.975 49.385 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.933 22.978 48.181 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.615 23.621 46.993 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.904 22.876 46.719 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.684 21.806 46.626 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.303 23.341 45.337 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.988 23.355 44.573 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.962 23.423 45.665 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.759 23.518 45.473 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.743 25.134 47.197 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.367 23.495 51.544 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.767 24.121 51.159 1.00 0.00 LIG ATOM 7498 H6 LIG 1 70.068 24.166 49.964 1.00 0.00 LIG ATOM 7499 H7 LIG 1 68.132 20.471 51.049 1.00 0.00 LIG ATOM 7500 H8 LIG 1 67.654 21.988 51.789 1.00 0.00 LIG ATOM 7501 H9 LIG 1 69.010 20.488 53.267 1.00 0.00 LIG ATOM 7502 H10 LIG 1 69.673 22.122 53.104 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.948 20.056 50.337 1.00 0.00 LIG ATOM 7504 H12 LIG 1 69.975 20.408 47.968 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.639 20.950 48.144 1.00 0.00 LIG ATOM 7506 H14 LIG 1 70.416 22.295 46.512 1.00 0.00 LIG ATOM 7507 H15 LIG 1 70.996 23.249 47.854 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.032 23.998 49.728 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.360 22.450 50.195 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.009 23.511 48.424 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.652 21.948 47.938 1.00 0.00 LIG ATOM 7512 H20 LIG 1 69.033 22.678 44.865 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.731 24.345 45.373 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.917 24.226 43.916 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.846 22.429 44.010 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.313 25.381 48.093 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.752 25.582 47.312 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.223 25.639 46.353 1.00 0.00 LIG TER REMARK Energy: 8.00358 REMARK SimpleFitness: 8.00358 REMARK FullFitness: -2162.328 REMARK InterFull: -30.2076 REMARK IntraFull: 37.0237 REMARK solvFull: -2471.26 REMARK surfFull: 302.116 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.26 REMARK deltaGcompsolvnonpol: 302.116 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50513 REMARK deltaGligsolvnonpol: 10.7432 REMARK deltaGvdw: -30.2076 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8338156 REMARK Cluster: 9 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 69.710 23.428 50.631 1.00 0.00 LIG ATOM 7473 C2 LIG 1 69.195 22.074 50.130 1.00 0.00 LIG ATOM 7474 C3 LIG 1 68.520 21.349 51.293 1.00 0.00 LIG ATOM 7475 C4 LIG 1 69.487 21.011 52.414 1.00 0.00 LIG ATOM 7476 C5 LIG 1 70.726 20.328 51.906 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.483 19.730 52.656 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.048 20.419 50.466 1.00 0.00 LIG ATOM 7479 C7 LIG 1 70.336 21.213 49.654 1.00 0.00 LIG ATOM 7480 C8 LIG 1 70.562 21.114 48.176 1.00 0.00 LIG ATOM 7481 C9 LIG 1 70.257 22.404 47.449 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.875 22.964 47.776 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.014 24.021 48.010 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.214 22.243 48.958 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.923 21.242 48.620 1.00 0.00 LIG ATOM 7486 C12 LIG 1 66.892 22.926 49.317 1.00 0.00 LIG ATOM 7487 C13 LIG 1 65.939 22.948 48.128 1.00 0.00 LIG ATOM 7488 C14 LIG 1 66.608 23.602 46.940 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.886 22.851 46.632 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.656 21.783 46.524 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.268 23.335 45.253 1.00 0.00 LIG ATOM 7492 C17 LIG 1 66.940 23.368 44.510 1.00 0.00 LIG ATOM 7493 C18 LIG 1 65.933 23.426 45.621 1.00 0.00 LIG ATOM 7494 O2 LIG 1 64.726 23.519 45.451 1.00 0.00 LIG ATOM 7495 C19 LIG 1 66.753 25.110 47.163 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.449 23.316 51.428 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.889 24.032 51.027 1.00 0.00 LIG ATOM 7498 H6 LIG 1 70.202 24.006 49.845 1.00 0.00 LIG ATOM 7499 H7 LIG 1 68.058 20.426 50.926 1.00 0.00 LIG ATOM 7500 H8 LIG 1 67.720 21.961 51.714 1.00 0.00 LIG ATOM 7501 H9 LIG 1 68.995 20.335 53.118 1.00 0.00 LIG ATOM 7502 H10 LIG 1 69.790 21.910 52.957 1.00 0.00 LIG ATOM 7503 H11 LIG 1 71.840 19.779 50.095 1.00 0.00 LIG ATOM 7504 H12 LIG 1 69.918 20.327 47.773 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.594 20.823 47.956 1.00 0.00 LIG ATOM 7506 H14 LIG 1 70.393 22.253 46.377 1.00 0.00 LIG ATOM 7507 H15 LIG 1 71.004 23.145 47.747 1.00 0.00 LIG ATOM 7508 H16 LIG 1 67.078 23.943 49.668 1.00 0.00 LIG ATOM 7509 H17 LIG 1 66.390 22.398 50.129 1.00 0.00 LIG ATOM 7510 H18 LIG 1 65.023 23.484 48.391 1.00 0.00 LIG ATOM 7511 H19 LIG 1 65.650 21.923 47.877 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.985 22.675 44.760 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.704 24.336 45.298 1.00 0.00 LIG ATOM 7514 H22 LIG 1 66.864 24.249 43.868 1.00 0.00 LIG ATOM 7515 H23 LIG 1 66.783 22.452 43.936 1.00 0.00 LIG ATOM 7516 H24 LIG 1 67.361 25.341 48.038 1.00 0.00 LIG ATOM 7517 H25 LIG 1 65.769 25.559 47.326 1.00 0.00 LIG ATOM 7518 H26 LIG 1 67.199 25.628 46.309 1.00 0.00 LIG TER REMARK Energy: -0.660448 REMARK SimpleFitness: -0.660448 REMARK FullFitness: -2168.3374 REMARK InterFull: -31.607 REMARK IntraFull: 30.5607 REMARK solvFull: -2467.95 REMARK surfFull: 300.659 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.95 REMARK deltaGcompsolvnonpol: 300.659 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48249 REMARK deltaGligsolvnonpol: 11.0302 REMARK deltaGvdw: -31.607 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9299912 REMARK Cluster: 10 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 73.535 46.859 28.764 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.357 45.799 29.852 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.627 44.472 29.136 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.070 43.277 29.880 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.588 43.450 30.018 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.818 42.501 30.025 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.111 44.784 30.425 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.947 45.831 30.389 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.552 47.101 31.059 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.480 47.335 32.234 1.00 0.00 LIG ATOM 7482 C10 LIG 1 73.930 47.356 31.783 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.064 48.216 31.125 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.296 46.053 31.053 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.145 45.241 31.771 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.790 46.025 30.697 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.692 46.296 31.894 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.295 47.595 32.557 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.852 47.468 32.975 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.736 46.538 33.541 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.637 48.584 33.968 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.916 48.560 34.790 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.894 47.856 33.900 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.079 47.718 34.164 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.623 48.801 31.675 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.780 46.740 27.981 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.512 46.762 28.286 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.453 47.881 29.140 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.691 44.325 28.945 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.153 44.507 28.149 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.516 43.174 30.873 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.256 42.367 29.305 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.115 44.851 30.846 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.519 47.065 31.420 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.611 47.936 30.359 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.343 46.546 32.980 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.223 48.281 32.713 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.005 46.756 29.915 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.064 45.047 30.294 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.738 46.338 31.577 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.607 45.472 32.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.755 48.424 34.595 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.522 49.544 33.457 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.789 47.977 35.706 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.266 49.570 35.014 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.077 48.788 30.730 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.690 48.808 31.435 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.402 49.753 32.167 1.00 0.00 LIG TER REMARK Energy: -0.806665 REMARK SimpleFitness: -0.806665 REMARK FullFitness: -2168.2656 REMARK InterFull: -31.4761 REMARK IntraFull: 30.5664 REMARK solvFull: -2467.98 REMARK surfFull: 300.624 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.98 REMARK deltaGcompsolvnonpol: 300.624 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48377 REMARK deltaGligsolvnonpol: 11.0255 REMARK deltaGvdw: -31.4761 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9222345 REMARK Cluster: 10 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 73.609 46.823 28.802 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.409 45.785 29.906 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.653 44.440 29.214 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.063 43.271 29.973 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.584 43.480 30.088 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.791 42.551 30.087 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.137 44.828 30.482 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.999 45.855 30.440 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.631 47.143 31.091 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.563 47.380 32.262 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.014 47.361 31.815 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.171 48.209 31.147 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.352 46.040 31.103 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.186 45.242 31.833 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.845 45.979 30.748 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.751 46.238 31.945 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.383 47.552 32.597 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.935 47.465 33.009 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.793 46.546 33.587 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.744 48.600 33.987 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.020 48.555 34.814 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.979 47.806 33.942 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.152 47.614 34.225 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.746 48.744 31.709 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.853 46.705 28.019 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.586 46.698 28.328 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.545 47.852 29.161 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.714 44.265 29.035 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.188 44.470 28.223 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.494 43.177 30.973 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.234 42.346 29.416 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.141 44.923 30.896 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.598 47.132 31.452 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.705 47.966 30.377 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.407 46.609 33.023 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.323 48.341 32.722 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.075 46.701 29.962 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.100 44.995 30.352 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.798 46.252 31.629 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.644 45.421 32.665 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.857 48.471 34.613 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.656 49.556 33.463 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.872 47.994 35.741 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.399 49.559 35.021 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.214 48.728 30.755 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.817 48.731 31.486 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.533 49.705 32.186 1.00 0.00 LIG TER REMARK Energy: -0.601433 REMARK SimpleFitness: -0.601433 REMARK FullFitness: -2168.2068 REMARK InterFull: -31.793 REMARK IntraFull: 30.582 REMARK solvFull: -2467.65 REMARK surfFull: 300.654 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.65 REMARK deltaGcompsolvnonpol: 300.654 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48445 REMARK deltaGligsolvnonpol: 11.0247 REMARK deltaGvdw: -31.793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.929057 REMARK Cluster: 10 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 74.139 46.275 28.525 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.630 45.538 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.806 44.055 29.423 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.954 43.148 30.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.515 43.514 30.077 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.617 42.688 30.131 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.190 44.952 30.089 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.173 45.859 29.999 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.874 47.289 30.290 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.630 47.697 31.538 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.117 47.438 31.386 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 48.094 30.596 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.393 45.967 31.037 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.009 45.372 31.872 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.904 45.690 30.984 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.647 46.151 32.233 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.340 47.605 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.846 47.723 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.512 46.966 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.640 49.058 33.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.768 49.112 34.370 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.764 48.123 33.845 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.874 47.951 34.328 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.964 48.525 31.457 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.513 46.049 27.657 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.156 45.958 28.279 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.151 47.360 28.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.850 43.747 29.486 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.516 43.902 28.377 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.203 43.245 31.343 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.090 42.109 29.973 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.160 45.229 30.279 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.803 47.456 30.451 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.164 47.921 29.448 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.249 47.145 32.404 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.452 48.759 31.727 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.345 46.176 30.111 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.088 44.621 30.869 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.724 46.008 32.105 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.341 45.537 33.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.661 49.138 33.833 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.733 49.874 32.633 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.208 50.110 34.423 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.427 48.778 35.354 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.595 48.318 30.450 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.049 48.391 31.440 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.778 49.584 31.662 1.00 0.00 LIG TER REMARK Energy: -0.601433 REMARK SimpleFitness: -0.601433 REMARK FullFitness: -2168.2068 REMARK InterFull: -31.793 REMARK IntraFull: 30.582 REMARK solvFull: -2467.65 REMARK surfFull: 300.654 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.65 REMARK deltaGcompsolvnonpol: 300.654 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48445 REMARK deltaGligsolvnonpol: 11.0247 REMARK deltaGvdw: -31.793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.929057 REMARK Cluster: 10 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 74.139 46.275 28.525 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.630 45.538 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.806 44.055 29.423 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.954 43.148 30.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.515 43.514 30.077 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.617 42.688 30.131 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.190 44.952 30.089 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.173 45.859 29.999 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.874 47.289 30.290 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.630 47.697 31.538 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.117 47.438 31.386 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 48.094 30.596 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.393 45.967 31.037 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.009 45.372 31.872 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.904 45.690 30.984 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.647 46.151 32.233 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.340 47.605 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.846 47.723 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.512 46.966 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.640 49.058 33.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.768 49.112 34.370 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.764 48.123 33.845 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.874 47.951 34.328 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.964 48.525 31.457 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.513 46.049 27.657 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.156 45.958 28.279 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.151 47.360 28.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.850 43.747 29.486 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.516 43.902 28.377 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.203 43.245 31.343 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.090 42.109 29.973 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.160 45.229 30.279 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.803 47.456 30.451 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.164 47.921 29.448 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.249 47.145 32.404 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.452 48.759 31.727 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.345 46.176 30.111 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.088 44.621 30.869 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.724 46.008 32.105 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.341 45.537 33.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.661 49.138 33.833 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.733 49.874 32.633 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.208 50.110 34.423 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.427 48.778 35.354 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.595 48.318 30.450 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.049 48.391 31.440 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.778 49.584 31.662 1.00 0.00 LIG TER REMARK Energy: -0.601433 REMARK SimpleFitness: -0.601433 REMARK FullFitness: -2168.2068 REMARK InterFull: -31.793 REMARK IntraFull: 30.582 REMARK solvFull: -2467.65 REMARK surfFull: 300.654 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.65 REMARK deltaGcompsolvnonpol: 300.654 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48445 REMARK deltaGligsolvnonpol: 11.0247 REMARK deltaGvdw: -31.793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.929057 REMARK Cluster: 10 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 74.139 46.275 28.525 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.630 45.538 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.806 44.055 29.423 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.954 43.148 30.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.515 43.514 30.077 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.617 42.688 30.131 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.190 44.952 30.089 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.173 45.859 29.999 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.874 47.289 30.290 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.630 47.697 31.538 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.117 47.438 31.386 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 48.094 30.596 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.393 45.967 31.037 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.009 45.372 31.872 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.904 45.690 30.984 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.647 46.151 32.233 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.340 47.605 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.846 47.723 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.512 46.966 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.640 49.058 33.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.768 49.112 34.370 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.764 48.123 33.845 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.874 47.951 34.328 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.964 48.525 31.457 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.513 46.049 27.657 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.156 45.958 28.279 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.151 47.360 28.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.850 43.747 29.486 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.516 43.902 28.377 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.203 43.245 31.343 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.090 42.109 29.973 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.160 45.229 30.279 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.803 47.456 30.451 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.164 47.921 29.448 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.249 47.145 32.404 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.452 48.759 31.727 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.345 46.176 30.111 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.088 44.621 30.869 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.724 46.008 32.105 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.341 45.537 33.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.661 49.138 33.833 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.733 49.874 32.633 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.208 50.110 34.423 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.427 48.778 35.354 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.595 48.318 30.450 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.049 48.391 31.440 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.778 49.584 31.662 1.00 0.00 LIG TER REMARK Energy: -0.601433 REMARK SimpleFitness: -0.601433 REMARK FullFitness: -2168.2068 REMARK InterFull: -31.793 REMARK IntraFull: 30.582 REMARK solvFull: -2467.65 REMARK surfFull: 300.654 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.65 REMARK deltaGcompsolvnonpol: 300.654 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48445 REMARK deltaGligsolvnonpol: 11.0247 REMARK deltaGvdw: -31.793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.929057 REMARK Cluster: 10 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 74.139 46.275 28.525 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.630 45.538 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.806 44.055 29.423 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.954 43.148 30.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.515 43.514 30.077 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.617 42.688 30.131 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.190 44.952 30.089 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.173 45.859 29.999 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.874 47.289 30.290 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.630 47.697 31.538 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.117 47.438 31.386 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 48.094 30.596 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.393 45.967 31.037 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.009 45.372 31.872 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.904 45.690 30.984 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.647 46.151 32.233 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.340 47.605 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.846 47.723 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.512 46.966 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.640 49.058 33.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.768 49.112 34.370 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.764 48.123 33.845 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.874 47.951 34.328 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.964 48.525 31.457 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.513 46.049 27.657 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.156 45.958 28.279 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.151 47.360 28.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.850 43.747 29.486 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.516 43.902 28.377 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.203 43.245 31.343 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.090 42.109 29.973 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.160 45.229 30.279 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.803 47.456 30.451 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.164 47.921 29.448 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.249 47.145 32.404 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.452 48.759 31.727 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.345 46.176 30.111 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.088 44.621 30.869 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.724 46.008 32.105 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.341 45.537 33.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.661 49.138 33.833 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.733 49.874 32.633 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.208 50.110 34.423 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.427 48.778 35.354 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.595 48.318 30.450 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.049 48.391 31.440 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.778 49.584 31.662 1.00 0.00 LIG TER REMARK Energy: -0.601433 REMARK SimpleFitness: -0.601433 REMARK FullFitness: -2168.2068 REMARK InterFull: -31.793 REMARK IntraFull: 30.582 REMARK solvFull: -2467.65 REMARK surfFull: 300.654 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.65 REMARK deltaGcompsolvnonpol: 300.654 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48445 REMARK deltaGligsolvnonpol: 11.0247 REMARK deltaGvdw: -31.793 REMARK deltaGelec: 0.0 REMARK deltaG: -6.929057 REMARK Cluster: 10 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 74.139 46.275 28.525 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.630 45.538 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.806 44.055 29.423 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.954 43.148 30.283 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.515 43.514 30.077 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.617 42.688 30.131 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.190 44.952 30.089 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.173 45.859 29.999 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.874 47.289 30.290 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.630 47.697 31.538 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.117 47.438 31.386 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 48.094 30.596 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.393 45.967 31.037 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.009 45.372 31.872 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.904 45.690 30.984 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.647 46.151 32.233 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.340 47.605 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.846 47.723 32.679 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.512 46.966 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.640 49.058 33.353 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.768 49.112 34.370 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.764 48.123 33.845 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.874 47.951 34.328 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.964 48.525 31.457 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.513 46.049 27.657 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.156 45.958 28.279 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.151 47.360 28.645 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.850 43.747 29.486 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.516 43.902 28.377 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.203 43.245 31.343 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.090 42.109 29.973 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.160 45.229 30.279 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.803 47.456 30.451 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.164 47.921 29.448 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.249 47.145 32.404 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.452 48.759 31.727 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.345 46.176 30.111 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.088 44.621 30.869 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.724 46.008 32.105 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.341 45.537 33.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.661 49.138 33.833 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.733 49.874 32.633 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.208 50.110 34.423 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.427 48.778 35.354 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.595 48.318 30.450 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.049 48.391 31.440 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.778 49.584 31.662 1.00 0.00 LIG TER REMARK Energy: -0.863916 REMARK SimpleFitness: -0.863916 REMARK FullFitness: -2168.1943 REMARK InterFull: -31.3885 REMARK IntraFull: 30.5853 REMARK solvFull: -2468.0 REMARK surfFull: 300.609 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.0 REMARK deltaGcompsolvnonpol: 300.609 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48481 REMARK deltaGligsolvnonpol: 11.0248 REMARK deltaGvdw: -31.3885 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9164605 REMARK Cluster: 10 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 73.719 46.768 28.806 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.465 45.767 29.933 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.685 44.397 29.281 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.044 43.268 30.058 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.569 43.523 30.131 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.748 42.618 30.130 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.153 44.893 30.482 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.048 45.893 30.434 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.705 47.208 31.044 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.621 47.452 32.226 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.078 47.379 31.808 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.270 48.201 31.117 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.389 46.027 31.144 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.178 45.257 31.892 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.885 45.901 30.826 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.773 46.171 32.033 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.440 47.521 32.624 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.982 47.501 33.013 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.797 46.612 33.627 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.818 48.684 33.938 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.074 48.622 34.794 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.022 47.807 33.968 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.181 47.580 34.282 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.859 48.663 31.695 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.974 46.655 28.013 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.699 46.598 28.353 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.685 47.809 29.137 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.744 44.186 29.129 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.241 44.415 28.279 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.447 43.190 31.071 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.203 42.323 29.533 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.152 45.026 30.870 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.665 47.236 31.383 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.817 48.009 30.309 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.428 46.708 33.006 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.399 48.432 32.655 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.159 46.583 30.018 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.113 44.893 30.473 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.827 46.133 31.742 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.618 45.387 32.780 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.914 48.620 34.548 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.784 49.620 33.371 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.885 48.095 35.733 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.486 49.617 34.977 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.327 48.641 30.741 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.928 48.590 31.474 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.694 49.650 32.137 1.00 0.00 LIG TER REMARK Energy: 0.529912 REMARK SimpleFitness: 0.529912 REMARK FullFitness: -2167.153 REMARK InterFull: -30.2483 REMARK IntraFull: 30.6941 REMARK solvFull: -2468.42 REMARK surfFull: 300.821 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.42 REMARK deltaGcompsolvnonpol: 300.821 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49286 REMARK deltaGligsolvnonpol: 11.0173 REMARK deltaGvdw: -30.2483 REMARK deltaGelec: 0.0 REMARK deltaG: -6.813039 REMARK Cluster: 10 REMARK ClusterRank: 8 ATOM 7472 C1 LIG 1 74.063 46.039 28.487 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.639 45.238 29.719 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.035 43.796 29.388 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.308 42.779 30.238 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.836 42.931 29.998 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.069 41.980 30.016 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.304 44.306 30.002 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.148 45.349 29.924 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.638 46.722 30.200 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.312 47.245 31.452 1.00 0.00 LIG ATOM 7482 C10 LIG 1 73.825 47.198 31.326 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.114 47.891 30.533 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.306 45.775 31.006 1.00 0.00 LIG ATOM 7485 H2 LIG 1 73.981 45.141 31.838 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.841 45.701 30.999 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.475 46.262 32.268 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.982 47.668 32.510 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.478 47.605 32.627 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.217 46.834 33.362 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.086 48.921 33.249 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.162 49.146 34.300 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.290 48.265 33.846 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.394 48.242 34.371 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.528 48.633 31.456 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.500 45.715 27.606 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.122 45.883 28.268 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.903 47.114 28.595 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.112 43.642 29.467 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.789 43.599 28.339 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.518 42.918 31.303 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.600 41.769 29.939 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.243 44.432 30.174 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.553 46.733 30.349 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.842 47.385 29.355 1.00 0.00 LIG ATOM 7506 H14 LIG 1 71.999 46.655 32.320 1.00 0.00 LIG ATOM 7507 H15 LIG 1 71.988 48.273 31.620 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.241 46.236 30.135 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.167 44.664 30.901 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.565 46.254 32.181 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.216 45.625 33.119 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.087 48.888 33.691 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.100 49.722 32.506 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.475 50.193 34.325 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.824 48.814 35.285 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.163 48.408 30.452 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.619 48.574 31.427 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.276 49.674 31.669 1.00 0.00 LIG TER REMARK Energy: 0.553571 REMARK SimpleFitness: 0.553571 REMARK FullFitness: -2166.876 REMARK InterFull: -30.2412 REMARK IntraFull: 30.8314 REMARK solvFull: -2468.19 REMARK surfFull: 300.724 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.19 REMARK deltaGcompsolvnonpol: 300.724 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49679 REMARK deltaGligsolvnonpol: 11.0106 REMARK deltaGvdw: -30.2412 REMARK deltaGelec: 0.0 REMARK deltaG: -6.806596 REMARK Cluster: 10 REMARK ClusterRank: 9 ATOM 7472 C1 LIG 1 74.374 45.931 28.577 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.912 45.242 29.860 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.242 43.761 29.636 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.437 42.838 30.523 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.983 43.051 30.227 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.166 42.143 30.243 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.525 44.449 30.161 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.426 45.440 30.045 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.982 46.850 30.240 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.658 47.402 31.478 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.169 47.284 31.363 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 47.928 30.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.610 45.835 31.105 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.288 45.250 31.973 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.146 45.736 31.074 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.812 46.332 32.309 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.339 47.752 32.515 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.837 47.710 32.651 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.577 46.953 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.463 49.037 33.262 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.559 49.269 34.288 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.669 48.371 33.833 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.781 48.352 34.341 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.882 48.691 31.434 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.781 45.592 27.722 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.417 45.686 28.362 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.292 47.019 28.622 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.305 43.556 29.769 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.022 43.506 28.593 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.626 43.030 31.584 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.683 41.799 30.296 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.470 44.638 30.306 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.896 46.924 30.364 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.239 47.455 29.366 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.311 46.868 32.369 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.372 48.451 31.596 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.539 46.238 30.187 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.460 44.692 31.007 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.900 46.307 32.199 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.564 45.724 33.184 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.473 49.018 33.723 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.471 49.830 32.510 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.891 50.310 34.283 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.236 48.962 35.286 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.543 48.416 30.433 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.975 48.660 31.428 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.596 49.733 31.604 1.00 0.00 LIG TER REMARK Energy: 0.553571 REMARK SimpleFitness: 0.553571 REMARK FullFitness: -2166.876 REMARK InterFull: -30.2412 REMARK IntraFull: 30.8314 REMARK solvFull: -2468.19 REMARK surfFull: 300.724 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.19 REMARK deltaGcompsolvnonpol: 300.724 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49679 REMARK deltaGligsolvnonpol: 11.0106 REMARK deltaGvdw: -30.2412 REMARK deltaGelec: 0.0 REMARK deltaG: -6.806596 REMARK Cluster: 10 REMARK ClusterRank: 10 ATOM 7472 C1 LIG 1 74.374 45.931 28.577 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.912 45.242 29.860 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.242 43.761 29.636 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.437 42.838 30.523 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.983 43.051 30.227 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.166 42.143 30.243 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.525 44.449 30.161 1.00 0.00 LIG ATOM 7479 C7 LIG 1 72.426 45.440 30.045 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.982 46.850 30.240 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.658 47.402 31.478 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.169 47.284 31.363 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.486 47.928 30.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.610 45.835 31.105 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.288 45.250 31.973 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.146 45.736 31.074 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.812 46.332 32.309 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.339 47.752 32.515 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.837 47.710 32.651 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.577 46.953 33.400 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.463 49.037 33.262 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.559 49.269 34.288 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.669 48.371 33.833 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.781 48.352 34.341 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.882 48.691 31.434 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.781 45.592 27.722 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.417 45.686 28.362 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.292 47.019 28.622 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.305 43.556 29.769 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.022 43.506 28.593 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.626 43.030 31.584 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.683 41.799 30.296 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.470 44.638 30.306 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.896 46.924 30.364 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.239 47.455 29.366 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.311 46.868 32.369 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.372 48.451 31.596 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.539 46.238 30.187 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.460 44.692 31.007 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.900 46.307 32.199 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.564 45.724 33.184 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.473 49.018 33.723 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.471 49.830 32.510 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.891 50.310 34.283 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.236 48.962 35.286 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.543 48.416 30.433 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.975 48.660 31.428 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.596 49.733 31.604 1.00 0.00 LIG TER REMARK Energy: -0.164985 REMARK SimpleFitness: -0.164985 REMARK FullFitness: -2164.9688 REMARK InterFull: -31.4805 REMARK IntraFull: 29.0768 REMARK solvFull: -2462.68 REMARK surfFull: 300.115 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2462.68 REMARK deltaGcompsolvnonpol: 300.115 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4851 REMARK deltaGligsolvnonpol: 10.6979 REMARK deltaGvdw: -31.4805 REMARK deltaGelec: 0.0 REMARK deltaG: -6.615367 REMARK Cluster: 10 REMARK ClusterRank: 11 ATOM 7472 C1 LIG 1 72.496 46.811 29.336 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.843 45.901 30.516 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.708 44.444 30.074 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.271 44.036 29.810 1.00 0.00 LIG ATOM 7476 C5 LIG 1 70.411 44.304 31.009 1.00 0.00 LIG ATOM 7477 O1 LIG 1 69.338 43.743 31.171 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.769 45.446 31.872 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.863 46.181 31.625 1.00 0.00 LIG ATOM 7480 C8 LIG 1 72.113 47.403 32.440 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.533 47.520 32.913 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.448 47.485 31.714 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.181 48.305 31.047 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.290 46.134 31.011 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.500 45.372 31.767 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.351 45.938 29.918 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.768 46.214 30.403 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.834 47.600 30.999 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.880 47.626 32.163 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.093 46.770 32.814 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.256 48.861 32.946 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.771 48.870 32.884 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.082 47.966 31.727 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.202 47.835 31.258 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.623 48.677 29.936 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.436 46.749 29.075 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.059 46.534 28.443 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.709 47.860 29.552 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.287 44.266 29.164 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.123 43.794 30.852 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.231 42.964 29.600 1.00 0.00 LIG ATOM 7502 H10 LIG 1 70.855 44.576 28.956 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.075 45.696 32.665 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.448 47.453 33.308 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.908 48.267 31.807 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.782 46.704 33.592 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.645 48.457 33.465 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.140 46.586 29.066 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.320 44.914 29.540 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.477 46.122 29.576 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.049 45.469 31.153 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.897 48.827 33.978 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.846 49.758 32.474 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.207 48.452 33.795 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.157 49.875 32.693 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.609 48.674 29.532 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.306 48.508 29.099 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.822 49.685 30.308 1.00 0.00 LIG TER REMARK Energy: 3.64115 REMARK SimpleFitness: 3.64115 REMARK FullFitness: -2163.9517 REMARK InterFull: -29.3047 REMARK IntraFull: 30.945 REMARK solvFull: -2466.11 REMARK surfFull: 300.518 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.11 REMARK deltaGcompsolvnonpol: 300.518 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47201 REMARK deltaGligsolvnonpol: 11.0055 REMARK deltaGvdw: -29.3047 REMARK deltaGelec: 0.0 REMARK deltaG: -6.611238 REMARK Cluster: 10 REMARK ClusterRank: 12 ATOM 7472 C1 LIG 1 72.536 47.290 28.564 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.729 46.047 29.433 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.665 44.882 28.440 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.364 43.559 29.105 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.035 43.670 29.789 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.264 42.727 29.870 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.808 44.882 30.597 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.622 45.939 30.452 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.553 47.052 31.438 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.865 47.151 32.189 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.036 47.280 31.230 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.937 48.233 30.708 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.051 46.108 30.233 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.126 45.194 30.830 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.310 46.126 29.354 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.597 46.244 30.160 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.519 47.451 31.063 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.344 47.252 31.986 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.421 46.260 32.447 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.559 48.254 33.095 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.056 48.175 33.359 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.595 47.586 32.087 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.783 47.499 31.826 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.531 48.746 30.253 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.556 47.269 28.081 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.286 47.327 27.770 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.598 48.227 29.122 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.580 44.800 27.851 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.870 45.085 27.715 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.127 43.288 29.840 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.296 42.773 28.349 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.041 44.839 31.360 1.00 0.00 LIG ATOM 7504 H12 LIG 1 70.744 46.903 32.160 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.347 47.994 30.926 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.002 46.260 32.808 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.824 48.011 32.862 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.257 46.946 28.635 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.374 45.207 28.768 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.455 46.328 29.488 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.742 45.339 30.757 1.00 0.00 LIG ATOM 7512 H20 LIG 1 74.980 48.014 33.990 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.279 49.259 32.765 1.00 0.00 LIG ATOM 7514 H22 LIG 1 77.279 47.498 34.188 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.484 49.165 33.543 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.653 48.850 29.612 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.411 48.770 29.604 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.582 49.634 30.889 1.00 0.00 LIG TER REMARK Energy: 4.37327 REMARK SimpleFitness: 4.37327 REMARK FullFitness: -2161.228 REMARK InterFull: -28.1008 REMARK IntraFull: 31.6089 REMARK solvFull: -2465.03 REMARK surfFull: 300.294 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.03 REMARK deltaGcompsolvnonpol: 300.294 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50168 REMARK deltaGligsolvnonpol: 10.9745 REMARK deltaGvdw: -28.1008 REMARK deltaGelec: 0.0 REMARK deltaG: -6.44769 REMARK Cluster: 10 REMARK ClusterRank: 13 ATOM 7472 C1 LIG 1 72.585 47.240 28.931 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.883 46.085 29.889 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.696 44.828 29.029 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.378 43.596 29.845 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.109 43.860 30.593 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.252 43.007 30.758 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.041 45.124 31.339 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.899 46.109 31.034 1.00 0.00 LIG ATOM 7480 C8 LIG 1 71.987 47.292 31.930 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.375 47.394 32.515 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.405 47.446 31.406 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.226 48.356 30.832 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.297 46.203 30.505 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.453 45.334 31.153 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.432 46.161 29.470 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.814 46.355 30.081 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.834 47.623 30.900 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.798 47.475 31.984 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.952 46.515 32.491 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.135 48.550 32.989 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.653 48.515 33.043 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.034 47.852 31.751 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.176 47.814 31.321 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.708 48.857 30.010 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.749 48.224 29.375 1.00 0.00 LIG ATOM 7497 H5 LIG 1 71.543 47.205 28.600 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.208 47.171 28.036 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.560 44.634 28.393 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.862 45.000 28.340 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.175 43.360 30.557 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.217 42.741 29.184 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.354 45.184 32.173 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.264 47.236 32.750 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.763 48.198 31.364 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.577 46.534 33.159 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.432 48.290 33.137 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.272 46.922 28.704 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.437 45.199 28.954 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.572 46.400 29.293 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.059 45.498 30.714 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.693 48.361 33.972 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.787 49.526 32.641 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.010 47.903 33.875 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.069 49.524 33.095 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.758 48.892 29.474 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.503 48.861 29.259 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.801 49.790 30.573 1.00 0.00 LIG TER REMARK Energy: 4.3619 REMARK SimpleFitness: 4.3619 REMARK FullFitness: -2161.054 REMARK InterFull: -27.6821 REMARK IntraFull: 31.5622 REMARK solvFull: -2465.24 REMARK surfFull: 300.306 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.24 REMARK deltaGcompsolvnonpol: 300.306 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49896 REMARK deltaGligsolvnonpol: 10.9827 REMARK deltaGvdw: -27.6821 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4207387 REMARK Cluster: 10 REMARK ClusterRank: 14 ATOM 7472 C1 LIG 1 72.621 47.251 28.913 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.911 46.101 29.881 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.726 44.841 29.028 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.428 43.610 29.853 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.163 43.862 30.613 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.325 42.995 30.802 1.00 0.00 LIG ATOM 7478 C6 LIG 1 71.079 45.137 31.341 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.924 46.129 31.024 1.00 0.00 LIG ATOM 7480 C8 LIG 1 72.003 47.324 31.907 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.391 47.453 32.487 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.424 47.484 31.379 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.246 48.381 30.784 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.319 46.218 30.511 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.456 45.368 31.187 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.468 46.127 29.494 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.844 46.338 30.115 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.858 47.640 30.877 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.815 47.536 31.961 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.967 46.598 32.509 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.146 48.654 32.920 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.662 48.614 32.992 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.052 47.906 31.726 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.197 47.849 31.307 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.737 48.835 29.934 1.00 0.00 LIG ATOM 7496 H4 LIG 1 71.589 47.199 28.552 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.270 47.191 28.037 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.753 48.240 29.358 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.585 44.655 28.383 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.881 45.003 28.350 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.236 43.386 30.555 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.268 42.751 29.196 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.394 45.197 32.177 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.283 47.267 32.730 1.00 0.00 LIG ATOM 7505 H13 LIG 1 71.761 48.220 31.332 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.597 46.611 33.154 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.440 48.366 33.087 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.322 46.853 28.693 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.471 45.142 29.022 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.613 46.344 29.337 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.075 45.508 30.789 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.693 48.513 33.905 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.807 49.615 32.523 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.006 48.025 33.845 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.085 49.622 33.018 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.786 48.850 29.399 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.531 48.802 29.183 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.834 49.792 30.455 1.00 0.00 LIG TER REMARK Energy: -0.08383504 REMARK SimpleFitness: -0.08383504 REMARK FullFitness: -2168.3076 REMARK InterFull: -33.9748 REMARK IntraFull: 37.1412 REMARK solvFull: -2472.3 REMARK surfFull: 300.826 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.3 REMARK deltaGcompsolvnonpol: 300.826 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44336 REMARK deltaGligsolvnonpol: 10.8 REMARK deltaGvdw: -33.9748 REMARK deltaGelec: 0.0 REMARK deltaG: -7.3850317 REMARK Cluster: 11 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 87.104 55.567 44.967 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.607 55.353 45.155 1.00 0.00 LIG ATOM 7474 C3 LIG 1 84.937 55.803 43.865 1.00 0.00 LIG ATOM 7475 C4 LIG 1 85.082 57.294 43.663 1.00 0.00 LIG ATOM 7476 C5 LIG 1 84.533 58.032 44.852 1.00 0.00 LIG ATOM 7477 O1 LIG 1 84.313 59.230 44.843 1.00 0.00 LIG ATOM 7478 C6 LIG 1 84.526 57.369 46.153 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.104 56.174 46.299 1.00 0.00 LIG ATOM 7480 C8 LIG 1 85.297 55.644 47.675 1.00 0.00 LIG ATOM 7481 C9 LIG 1 85.111 54.159 47.855 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.888 53.447 46.785 1.00 0.00 LIG ATOM 7483 H1 LIG 1 86.939 53.720 46.869 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.260 53.893 45.465 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.175 53.824 45.600 1.00 0.00 LIG ATOM 7486 C12 LIG 1 85.542 52.979 44.292 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.465 51.508 44.629 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.376 51.241 45.770 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.768 51.960 46.939 1.00 0.00 LIG ATOM 7490 H3 LIG 1 84.698 51.747 46.976 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.386 51.320 48.154 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.618 49.879 47.737 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.362 49.859 46.276 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.403 48.862 45.572 1.00 0.00 LIG ATOM 7495 C19 LIG 1 87.831 51.556 45.452 1.00 0.00 LIG ATOM 7496 H4 LIG 1 87.357 56.624 44.866 1.00 0.00 LIG ATOM 7497 H5 LIG 1 87.458 55.067 44.063 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.690 55.199 45.809 1.00 0.00 LIG ATOM 7499 H7 LIG 1 83.875 55.536 43.883 1.00 0.00 LIG ATOM 7500 H8 LIG 1 85.388 55.301 43.006 1.00 0.00 LIG ATOM 7501 H9 LIG 1 84.530 57.575 42.768 1.00 0.00 LIG ATOM 7502 H10 LIG 1 86.122 57.594 43.517 1.00 0.00 LIG ATOM 7503 H11 LIG 1 84.154 57.950 46.981 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.618 56.146 48.368 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.321 55.887 47.970 1.00 0.00 LIG ATOM 7506 H14 LIG 1 84.050 53.902 47.782 1.00 0.00 LIG ATOM 7507 H15 LIG 1 85.454 53.866 48.850 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.503 53.201 43.826 1.00 0.00 LIG ATOM 7509 H17 LIG 1 84.778 53.185 43.547 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.759 50.897 43.784 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.435 51.235 44.877 1.00 0.00 LIG ATOM 7512 H20 LIG 1 85.737 51.389 49.031 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.333 51.788 48.409 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.888 49.210 48.179 1.00 0.00 LIG ATOM 7515 H23 LIG 1 87.641 49.572 47.963 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.001 52.618 45.278 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.145 51.020 44.551 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.502 51.252 46.258 1.00 0.00 LIG TER REMARK Energy: 0.399056 REMARK SimpleFitness: 0.399056 REMARK FullFitness: -2167.8186 REMARK InterFull: -34.7168 REMARK IntraFull: 38.3062 REMARK solvFull: -2472.23 REMARK surfFull: 300.822 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.23 REMARK deltaGcompsolvnonpol: 300.822 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44519 REMARK deltaGligsolvnonpol: 10.8033 REMARK deltaGvdw: -34.7168 REMARK deltaGelec: 0.0 REMARK deltaG: -7.451515 REMARK Cluster: 11 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 87.028 55.616 45.109 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.527 55.376 45.208 1.00 0.00 LIG ATOM 7474 C3 LIG 1 84.929 55.836 43.885 1.00 0.00 LIG ATOM 7475 C4 LIG 1 85.088 57.329 43.710 1.00 0.00 LIG ATOM 7476 C5 LIG 1 84.494 58.061 44.881 1.00 0.00 LIG ATOM 7477 O1 LIG 1 84.316 59.263 44.882 1.00 0.00 LIG ATOM 7478 C6 LIG 1 84.376 57.371 46.169 1.00 0.00 LIG ATOM 7479 C7 LIG 1 84.937 56.169 46.333 1.00 0.00 LIG ATOM 7480 C8 LIG 1 85.044 55.618 47.711 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.874 54.126 47.844 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.758 53.461 46.824 1.00 0.00 LIG ATOM 7483 H1 LIG 1 86.787 53.777 46.988 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.201 53.904 45.472 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.112 53.804 45.534 1.00 0.00 LIG ATOM 7486 C12 LIG 1 85.582 53.022 44.305 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.517 51.547 44.618 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.377 51.284 45.799 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.706 51.968 46.953 1.00 0.00 LIG ATOM 7490 H3 LIG 1 84.648 51.712 46.958 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.329 51.345 48.177 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.620 49.914 47.754 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.377 49.897 46.292 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.444 48.904 45.582 1.00 0.00 LIG ATOM 7495 C19 LIG 1 87.834 51.639 45.545 1.00 0.00 LIG ATOM 7496 H4 LIG 1 87.262 56.681 45.063 1.00 0.00 LIG ATOM 7497 H5 LIG 1 87.437 55.164 44.203 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.582 55.225 45.961 1.00 0.00 LIG ATOM 7499 H7 LIG 1 83.868 55.568 43.839 1.00 0.00 LIG ATOM 7500 H8 LIG 1 85.427 55.347 43.045 1.00 0.00 LIG ATOM 7501 H9 LIG 1 84.583 57.626 42.792 1.00 0.00 LIG ATOM 7502 H10 LIG 1 86.136 57.622 43.614 1.00 0.00 LIG ATOM 7503 H11 LIG 1 83.956 57.940 46.984 1.00 0.00 LIG ATOM 7504 H12 LIG 1 84.332 56.105 48.385 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.051 55.860 48.059 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.829 53.848 47.676 1.00 0.00 LIG ATOM 7507 H15 LIG 1 85.140 53.815 48.857 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.564 53.275 43.903 1.00 0.00 LIG ATOM 7509 H17 LIG 1 84.865 53.225 43.516 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.872 50.964 43.778 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.483 51.242 44.806 1.00 0.00 LIG ATOM 7512 H20 LIG 1 85.663 51.386 49.044 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.252 51.851 48.449 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.908 49.218 48.185 1.00 0.00 LIG ATOM 7515 H23 LIG 1 87.652 49.637 47.987 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.989 52.713 45.461 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.176 51.180 44.613 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.495 51.285 46.339 1.00 0.00 LIG TER REMARK Energy: 47.9876 REMARK SimpleFitness: 47.9876 REMARK FullFitness: -2117.0862 REMARK InterFull: -15.0789 REMARK IntraFull: 71.4697 REMARK solvFull: -2474.32 REMARK surfFull: 300.843 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.32 REMARK deltaGcompsolvnonpol: 300.843 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.36795 REMARK deltaGligsolvnonpol: 11.2858 REMARK deltaGvdw: -15.0789 REMARK deltaGelec: 0.0 REMARK deltaG: -5.7700686 REMARK Cluster: 11 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 86.563 55.874 47.154 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.644 55.548 46.006 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.187 56.435 44.885 1.00 0.00 LIG ATOM 7475 C4 LIG 1 85.251 56.601 43.729 1.00 0.00 LIG ATOM 7476 C5 LIG 1 83.833 56.584 44.178 1.00 0.00 LIG ATOM 7477 O1 LIG 1 82.975 56.377 43.339 1.00 0.00 LIG ATOM 7478 C6 LIG 1 83.479 56.556 45.630 1.00 0.00 LIG ATOM 7479 C7 LIG 1 84.299 55.918 46.462 1.00 0.00 LIG ATOM 7480 C8 LIG 1 83.837 55.219 47.716 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.223 53.719 47.770 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.531 53.335 47.043 1.00 0.00 LIG ATOM 7483 H1 LIG 1 86.408 53.563 47.647 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.473 54.050 45.701 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.467 53.841 45.311 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.290 53.477 44.559 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.079 51.975 44.484 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.545 51.379 45.763 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.649 51.860 46.871 1.00 0.00 LIG ATOM 7490 H3 LIG 1 84.638 51.544 46.643 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.170 51.116 48.073 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.490 49.740 47.508 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.404 49.929 46.024 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.604 49.050 45.200 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.024 51.631 45.880 1.00 0.00 LIG ATOM 7496 H4 LIG 1 86.313 55.502 48.148 1.00 0.00 LIG ATOM 7497 H5 LIG 1 86.670 56.956 47.273 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.513 55.424 46.893 1.00 0.00 LIG ATOM 7499 H7 LIG 1 87.160 56.082 44.534 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.365 57.438 45.286 1.00 0.00 LIG ATOM 7501 H9 LIG 1 85.381 55.780 43.023 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.450 57.540 43.205 1.00 0.00 LIG ATOM 7503 H11 LIG 1 82.446 56.689 45.914 1.00 0.00 LIG ATOM 7504 H12 LIG 1 82.751 55.300 47.824 1.00 0.00 LIG ATOM 7505 H13 LIG 1 84.250 55.731 48.585 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.408 53.159 47.305 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.260 53.386 48.810 1.00 0.00 LIG ATOM 7508 H16 LIG 1 87.337 53.763 44.646 1.00 0.00 LIG ATOM 7509 H17 LIG 1 85.947 53.895 43.613 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.666 51.566 43.673 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.026 51.736 44.309 1.00 0.00 LIG ATOM 7512 H20 LIG 1 85.446 51.079 48.890 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.075 51.584 48.469 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.767 48.991 47.822 1.00 0.00 LIG ATOM 7515 H23 LIG 1 87.499 49.459 47.806 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.517 51.376 44.937 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.538 51.060 46.659 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.221 52.679 46.084 1.00 0.00 LIG TER REMARK Energy: 47.9876 REMARK SimpleFitness: 47.9876 REMARK FullFitness: -2117.086 REMARK InterFull: -15.0735 REMARK IntraFull: 71.4647 REMARK solvFull: -2474.32 REMARK surfFull: 300.843 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.32 REMARK deltaGcompsolvnonpol: 300.843 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.36794 REMARK deltaGligsolvnonpol: 11.2857 REMARK deltaGvdw: -15.0735 REMARK deltaGelec: 0.0 REMARK deltaG: -5.769549 REMARK Cluster: 11 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 86.563 55.874 47.155 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.645 55.548 46.006 1.00 0.00 LIG ATOM 7474 C3 LIG 1 86.187 56.435 44.885 1.00 0.00 LIG ATOM 7475 C4 LIG 1 85.252 56.601 43.730 1.00 0.00 LIG ATOM 7476 C5 LIG 1 83.833 56.584 44.178 1.00 0.00 LIG ATOM 7477 O1 LIG 1 82.975 56.377 43.339 1.00 0.00 LIG ATOM 7478 C6 LIG 1 83.479 56.556 45.630 1.00 0.00 LIG ATOM 7479 C7 LIG 1 84.299 55.918 46.462 1.00 0.00 LIG ATOM 7480 C8 LIG 1 83.837 55.218 47.716 1.00 0.00 LIG ATOM 7481 C9 LIG 1 84.223 53.719 47.769 1.00 0.00 LIG ATOM 7482 C10 LIG 1 85.531 53.335 47.043 1.00 0.00 LIG ATOM 7483 H1 LIG 1 86.407 53.563 47.647 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.474 54.050 45.701 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.467 53.841 45.311 1.00 0.00 LIG ATOM 7486 C12 LIG 1 86.290 53.477 44.559 1.00 0.00 LIG ATOM 7487 C13 LIG 1 86.079 51.976 44.484 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.545 51.379 45.762 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.650 51.860 46.871 1.00 0.00 LIG ATOM 7490 H3 LIG 1 84.638 51.544 46.642 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.170 51.116 48.073 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.489 49.740 47.507 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.405 49.929 46.023 1.00 0.00 LIG ATOM 7494 O2 LIG 1 86.604 49.050 45.199 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.024 51.630 45.880 1.00 0.00 LIG ATOM 7496 H4 LIG 1 86.313 55.502 48.148 1.00 0.00 LIG ATOM 7497 H5 LIG 1 86.670 56.956 47.273 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.513 55.424 46.893 1.00 0.00 LIG ATOM 7499 H7 LIG 1 87.160 56.083 44.534 1.00 0.00 LIG ATOM 7500 H8 LIG 1 86.365 57.438 45.286 1.00 0.00 LIG ATOM 7501 H9 LIG 1 85.381 55.780 43.024 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.450 57.540 43.206 1.00 0.00 LIG ATOM 7503 H11 LIG 1 82.446 56.689 45.914 1.00 0.00 LIG ATOM 7504 H12 LIG 1 82.751 55.300 47.824 1.00 0.00 LIG ATOM 7505 H13 LIG 1 84.250 55.731 48.585 1.00 0.00 LIG ATOM 7506 H14 LIG 1 83.408 53.159 47.304 1.00 0.00 LIG ATOM 7507 H15 LIG 1 84.260 53.385 48.809 1.00 0.00 LIG ATOM 7508 H16 LIG 1 87.337 53.764 44.647 1.00 0.00 LIG ATOM 7509 H17 LIG 1 85.948 53.896 43.613 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.667 51.566 43.673 1.00 0.00 LIG ATOM 7511 H19 LIG 1 85.027 51.736 44.308 1.00 0.00 LIG ATOM 7512 H20 LIG 1 85.446 51.079 48.889 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.075 51.584 48.468 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.766 48.991 47.821 1.00 0.00 LIG ATOM 7515 H23 LIG 1 87.498 49.459 47.805 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.518 51.375 44.937 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.538 51.060 46.659 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.221 52.678 46.084 1.00 0.00 LIG TER REMARK Energy: 1422.52 REMARK SimpleFitness: 1422.52 REMARK FullFitness: -744.3539 REMARK InterFull: 704.283 REMARK IntraFull: 723.784 REMARK solvFull: -2473.42 REMARK surfFull: 300.999 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.42 REMARK deltaGcompsolvnonpol: 300.999 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.55873 REMARK deltaGligsolvnonpol: 11.0518 REMARK deltaGvdw: 704.283 REMARK deltaGelec: 0.0 REMARK deltaG: 62.38523 REMARK Cluster: 11 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 87.474 56.271 44.368 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.199 55.533 44.659 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.550 55.488 43.314 1.00 0.00 LIG ATOM 7475 C4 LIG 1 84.171 54.999 43.575 1.00 0.00 LIG ATOM 7476 C5 LIG 1 83.569 56.158 44.155 1.00 0.00 LIG ATOM 7477 O1 LIG 1 82.965 56.790 43.330 1.00 0.00 LIG ATOM 7478 C6 LIG 1 84.094 56.657 45.431 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.331 56.219 45.700 1.00 0.00 LIG ATOM 7480 C8 LIG 1 85.773 56.133 47.117 1.00 0.00 LIG ATOM 7481 C9 LIG 1 85.970 54.673 47.475 1.00 0.00 LIG ATOM 7482 C10 LIG 1 86.938 54.053 46.490 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.877 54.585 46.527 1.00 0.00 LIG ATOM 7484 C11 LIG 1 86.415 54.103 45.104 1.00 0.00 LIG ATOM 7485 H2 LIG 1 85.456 53.605 45.236 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.147 53.231 44.079 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.068 52.126 44.595 1.00 0.00 LIG ATOM 7488 C14 LIG 1 88.640 52.347 46.051 1.00 0.00 LIG ATOM 7489 C15 LIG 1 87.166 52.599 46.617 1.00 0.00 LIG ATOM 7490 H3 LIG 1 86.395 52.070 46.036 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.797 51.890 47.908 1.00 0.00 LIG ATOM 7492 C17 LIG 1 87.593 50.628 47.782 1.00 0.00 LIG ATOM 7493 C18 LIG 1 88.466 50.857 46.577 1.00 0.00 LIG ATOM 7494 O2 LIG 1 88.906 49.889 45.974 1.00 0.00 LIG ATOM 7495 C19 LIG 1 91.006 53.468 47.129 1.00 0.00 LIG ATOM 7496 H4 LIG 1 87.321 57.353 44.332 1.00 0.00 LIG ATOM 7497 H5 LIG 1 87.890 55.954 43.411 1.00 0.00 LIG ATOM 7498 H6 LIG 1 88.219 56.033 45.109 1.00 0.00 LIG ATOM 7499 H7 LIG 1 86.061 54.843 42.606 1.00 0.00 LIG ATOM 7500 H8 LIG 1 85.574 56.483 42.847 1.00 0.00 LIG ATOM 7501 H9 LIG 1 84.022 54.117 44.194 1.00 0.00 LIG ATOM 7502 H10 LIG 1 83.576 54.861 42.697 1.00 0.00 LIG ATOM 7503 H11 LIG 1 83.420 57.103 46.153 1.00 0.00 LIG ATOM 7504 H12 LIG 1 85.028 56.557 47.796 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.693 56.695 47.262 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.012 54.144 47.445 1.00 0.00 LIG ATOM 7507 H15 LIG 1 86.361 54.598 48.492 1.00 0.00 LIG ATOM 7508 H16 LIG 1 87.687 53.825 43.343 1.00 0.00 LIG ATOM 7509 H17 LIG 1 86.365 52.734 43.507 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.802 51.926 43.835 1.00 0.00 LIG ATOM 7511 H19 LIG 1 87.444 51.227 44.503 1.00 0.00 LIG ATOM 7512 H20 LIG 1 85.726 51.679 47.970 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.065 52.442 48.809 1.00 0.00 LIG ATOM 7514 H22 LIG 1 86.938 49.773 47.591 1.00 0.00 LIG ATOM 7515 H23 LIG 1 88.210 50.441 48.663 1.00 0.00 LIG ATOM 7516 H24 LIG 1 91.192 54.482 46.766 1.00 0.00 LIG ATOM 7517 H25 LIG 1 91.990 53.244 46.891 1.00 0.00 LIG ATOM 7518 H26 LIG 1 91.212 54.397 47.611 1.00 0.00 LIG TER REMARK Energy: -1.91663 REMARK SimpleFitness: -1.91663 REMARK FullFitness: -2167.7625 REMARK InterFull: -29.7113 REMARK IntraFull: 30.6659 REMARK solvFull: -2469.04 REMARK surfFull: 300.323 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.04 REMARK deltaGcompsolvnonpol: 300.323 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.472 REMARK deltaGligsolvnonpol: 11.0512 REMARK deltaGvdw: -29.7113 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8517857 REMARK Cluster: 12 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 76.911 47.387 30.442 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.427 46.836 31.783 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.918 47.859 32.813 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.919 47.317 34.224 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.818 46.119 34.277 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.450 45.825 35.281 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.708 45.153 33.168 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.033 45.483 32.056 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.695 44.424 31.061 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.192 44.226 31.053 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.450 45.535 30.823 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.643 45.844 29.795 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.897 46.637 31.799 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.617 46.304 32.802 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.099 47.923 31.550 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.593 47.700 31.602 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.187 46.592 30.656 1.00 0.00 LIG ATOM 7489 C15 LIG 1 72.961 45.356 31.045 1.00 0.00 LIG ATOM 7490 H3 LIG 1 72.828 45.187 32.121 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.237 44.218 30.363 1.00 0.00 LIG ATOM 7492 C17 LIG 1 70.771 44.571 30.567 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.802 46.051 30.817 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.802 46.741 30.953 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.330 47.029 29.196 1.00 0.00 LIG ATOM 7496 H4 LIG 1 78.005 47.393 30.398 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.578 48.419 30.305 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.551 46.809 29.588 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.335 48.780 32.773 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.944 48.146 32.557 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.916 47.030 34.551 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.316 48.074 34.904 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.095 44.155 33.335 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.178 43.472 31.305 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.048 44.705 30.066 1.00 0.00 LIG ATOM 7506 H14 LIG 1 74.875 43.789 32.002 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.933 43.508 30.271 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.363 48.349 30.579 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.345 48.679 32.299 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.082 48.626 31.333 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.295 47.451 32.625 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.478 43.244 30.799 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.481 44.185 29.297 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.365 44.073 31.452 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.175 44.337 29.681 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.354 47.311 28.946 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.697 47.900 29.002 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.022 46.250 28.493 1.00 0.00 LIG TER REMARK Energy: -1.27003 REMARK SimpleFitness: -1.27003 REMARK FullFitness: -2167.351 REMARK InterFull: -29.6392 REMARK IntraFull: 30.6828 REMARK solvFull: -2468.66 REMARK surfFull: 300.265 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.66 REMARK deltaGcompsolvnonpol: 300.265 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47896 REMARK deltaGligsolvnonpol: 11.0418 REMARK deltaGvdw: -29.6392 REMARK deltaGelec: 0.0 REMARK deltaG: -6.825871 REMARK Cluster: 12 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 76.673 47.974 30.388 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.291 47.313 31.712 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.615 48.370 32.774 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.741 47.785 34.163 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.844 46.771 34.148 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.575 46.583 35.107 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.856 45.821 33.022 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.107 46.065 31.936 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.915 44.984 30.926 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.461 44.557 30.951 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.538 45.741 30.719 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.701 46.094 29.700 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.811 46.874 31.724 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.590 46.470 32.717 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.827 48.029 31.511 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.378 47.575 31.535 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.152 46.462 30.543 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.090 45.338 30.905 1.00 0.00 LIG ATOM 7490 H3 LIG 1 72.969 45.110 31.971 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.546 44.141 30.160 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.037 44.276 30.332 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.858 45.728 30.667 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.775 46.267 30.853 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.248 46.972 29.103 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.753 48.145 30.338 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.189 48.949 30.288 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.395 47.377 29.517 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.569 48.842 32.516 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.881 49.177 32.781 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.814 47.306 34.490 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.008 48.572 34.873 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.402 44.896 33.155 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.547 44.115 31.136 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.190 45.338 29.930 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.226 44.097 31.915 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.300 43.796 30.184 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.946 48.784 32.290 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.028 48.527 30.561 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.735 48.415 31.280 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.111 47.245 32.544 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.914 43.194 30.563 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.816 44.188 29.101 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.681 43.673 31.171 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.504 44.021 29.413 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.225 47.406 28.881 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.499 47.751 28.932 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.062 46.186 28.365 1.00 0.00 LIG TER REMARK Energy: -1.13593 REMARK SimpleFitness: -1.13593 REMARK FullFitness: -2167.2988 REMARK InterFull: -30.2567 REMARK IntraFull: 30.6439 REMARK solvFull: -2467.94 REMARK surfFull: 300.254 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.94 REMARK deltaGcompsolvnonpol: 300.254 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47506 REMARK deltaGligsolvnonpol: 11.0371 REMARK deltaGvdw: -30.2567 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8410606 REMARK Cluster: 12 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 76.321 47.827 30.346 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.997 47.170 31.688 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.302 48.255 32.727 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.485 47.700 34.123 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.624 46.726 34.101 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.368 46.570 35.057 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.656 45.767 32.983 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.874 45.962 31.910 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.709 44.862 30.916 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.277 44.370 30.973 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.294 45.508 30.755 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.414 45.854 29.727 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.538 46.668 31.737 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.357 46.273 32.741 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.495 47.774 31.529 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.067 47.253 31.594 1.00 0.00 LIG ATOM 7488 C14 LIG 1 71.873 46.110 30.631 1.00 0.00 LIG ATOM 7489 C15 LIG 1 72.873 45.040 30.988 1.00 0.00 LIG ATOM 7490 H3 LIG 1 72.789 44.827 32.060 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.367 43.804 30.280 1.00 0.00 LIG ATOM 7492 C17 LIG 1 70.860 43.869 30.498 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.618 45.318 30.803 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.517 45.808 31.009 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.906 46.597 29.182 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.389 48.054 30.275 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.784 48.773 30.240 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.060 47.201 29.490 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.229 48.762 32.438 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.536 49.031 32.737 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.584 47.194 34.481 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.741 48.510 34.811 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.246 44.868 33.115 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.383 44.024 31.123 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.949 45.214 29.911 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.084 43.902 31.942 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.135 43.599 30.211 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.598 48.546 32.293 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.651 48.264 30.566 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.374 48.052 31.335 1.00 0.00 LIG ATOM 7511 H19 LIG 1 71.837 46.934 32.615 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.792 42.884 30.689 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.604 43.844 29.214 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.560 43.273 31.363 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.310 43.563 29.604 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.859 47.061 28.920 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.126 47.348 29.025 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.722 45.794 28.463 1.00 0.00 LIG TER REMARK Energy: -1.36376 REMARK SimpleFitness: -1.36376 REMARK FullFitness: -2166.9448 REMARK InterFull: -27.9706 REMARK IntraFull: 30.6378 REMARK solvFull: -2469.99 REMARK surfFull: 300.378 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.99 REMARK deltaGcompsolvnonpol: 300.378 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4695 REMARK deltaGligsolvnonpol: 11.0763 REMARK deltaGvdw: -27.9706 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7425776 REMARK Cluster: 12 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 77.199 47.917 30.830 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.615 47.169 32.029 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.936 48.059 33.231 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.805 47.315 34.538 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.792 46.187 34.532 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.342 45.795 35.548 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.858 45.375 33.304 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.269 45.818 32.182 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.069 44.879 31.040 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.582 44.630 30.878 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.817 45.933 30.709 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.115 46.377 29.758 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.104 46.903 31.865 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.751 46.409 32.775 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.265 48.179 31.735 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.779 47.890 31.595 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.539 46.939 30.446 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.324 45.681 30.726 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.082 45.333 31.738 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.741 44.654 29.783 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.244 44.928 29.851 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.174 46.335 30.367 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.132 46.943 30.565 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.824 47.607 29.099 1.00 0.00 LIG ATOM 7496 H4 LIG 1 78.288 47.984 30.912 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.816 48.940 30.788 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.972 47.438 29.876 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.314 48.955 33.252 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.966 48.421 33.138 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.799 46.914 34.683 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.041 47.986 35.362 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.286 44.384 33.384 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.576 43.923 31.209 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.488 45.297 30.122 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.200 44.098 31.756 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.422 43.981 30.014 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.602 48.763 30.876 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.390 48.814 32.614 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.240 48.824 31.428 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.402 47.457 32.527 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.975 43.628 30.083 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.114 44.805 28.767 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.754 44.265 30.568 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.778 44.852 28.866 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.856 47.953 29.017 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.178 48.481 28.971 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.633 46.944 28.250 1.00 0.00 LIG TER REMARK Energy: 0.40015 REMARK SimpleFitness: 0.40015 REMARK FullFitness: -2166.798 REMARK InterFull: -31.0527 REMARK IntraFull: 31.4047 REMARK solvFull: -2467.62 REMARK surfFull: 300.47 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.62 REMARK deltaGcompsolvnonpol: 300.47 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.42077 REMARK deltaGligsolvnonpol: 11.1334 REMARK deltaGvdw: -31.0527 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8887877 REMARK Cluster: 12 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 75.421 48.170 30.436 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.023 47.571 31.784 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.833 48.778 32.704 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.720 48.382 34.157 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.954 47.636 34.561 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.298 47.577 35.730 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.567 46.719 33.577 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.100 46.669 32.320 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.478 45.533 31.430 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.256 44.665 31.187 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.034 45.470 30.757 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.209 45.803 29.733 1.00 0.00 LIG ATOM 7484 C11 LIG 1 73.774 46.677 31.672 1.00 0.00 LIG ATOM 7485 H2 LIG 1 73.556 46.270 32.665 1.00 0.00 LIG ATOM 7486 C12 LIG 1 72.506 47.431 31.259 1.00 0.00 LIG ATOM 7487 C13 LIG 1 71.290 46.520 31.188 1.00 0.00 LIG ATOM 7488 C14 LIG 1 71.583 45.348 30.280 1.00 0.00 LIG ATOM 7489 C15 LIG 1 72.786 44.617 30.824 1.00 0.00 LIG ATOM 7490 H3 LIG 1 72.614 44.400 31.886 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.772 43.283 30.113 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.295 42.911 30.080 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.606 44.219 30.329 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.396 44.348 30.449 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.710 45.797 28.824 1.00 0.00 LIG ATOM 7496 H4 LIG 1 76.337 48.761 30.533 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.639 48.836 30.070 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.595 47.423 29.659 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.965 49.372 32.412 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.697 49.442 32.595 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.846 47.752 34.337 1.00 0.00 LIG ATOM 7502 H10 LIG 1 74.646 49.280 34.776 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.293 46.007 33.950 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.268 44.917 31.872 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.875 45.903 30.482 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.021 44.113 32.098 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.495 43.918 30.426 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.654 47.922 30.295 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.283 48.220 31.980 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.422 47.077 30.823 1.00 0.00 LIG ATOM 7511 H19 LIG 1 71.044 46.163 32.192 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.363 42.526 30.635 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.166 43.382 29.098 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.042 42.221 30.887 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.005 42.499 29.110 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.558 46.464 28.660 1.00 0.00 LIG ATOM 7517 H25 LIG 1 70.816 46.352 28.537 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.808 44.961 28.125 1.00 0.00 LIG TER REMARK Energy: 1.94288 REMARK SimpleFitness: 1.94288 REMARK FullFitness: -2166.1946 REMARK InterFull: -27.1972 REMARK IntraFull: 31.7565 REMARK solvFull: -2471.46 REMARK surfFull: 300.706 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.46 REMARK deltaGcompsolvnonpol: 300.706 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45964 REMARK deltaGligsolvnonpol: 11.0485 REMARK deltaGvdw: -27.1972 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7263207 REMARK Cluster: 12 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 74.735 49.459 32.910 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.363 48.073 32.909 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.559 47.769 34.396 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.554 46.659 34.652 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.874 47.033 34.065 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.925 46.622 34.533 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.850 47.638 32.721 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.693 48.065 32.195 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.644 48.387 30.742 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.824 47.314 30.061 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.429 47.254 30.656 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.928 48.191 30.407 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.448 47.062 32.183 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.850 46.063 32.375 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.000 47.062 32.686 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.167 45.963 32.033 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.213 46.095 30.529 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.660 46.071 30.102 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.134 45.176 30.522 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.605 45.843 28.609 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.499 44.805 28.455 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.728 44.927 29.737 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.723 44.284 30.001 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.414 47.306 30.064 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.470 50.232 33.156 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.938 49.522 33.656 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.292 49.699 31.945 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.609 47.531 34.875 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.925 48.674 34.893 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.229 45.715 34.209 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.688 46.527 35.728 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.764 47.601 32.142 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.643 48.415 30.295 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.197 49.369 30.581 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.311 46.340 30.170 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.768 47.533 28.992 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.529 48.027 32.489 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.969 46.925 33.767 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.133 46.013 32.386 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.559 44.985 32.326 1.00 0.00 LIG ATOM 7512 H20 LIG 1 74.554 45.480 28.206 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.344 46.766 28.083 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.912 43.795 28.386 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.860 45.025 27.596 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.824 48.234 30.464 1.00 0.00 LIG ATOM 7517 H25 LIG 1 70.379 47.229 30.412 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.377 47.405 28.975 1.00 0.00 LIG TER REMARK Energy: 2.00239 REMARK SimpleFitness: 2.00239 REMARK FullFitness: -2166.0908 REMARK InterFull: -26.9069 REMARK IntraFull: 31.78 REMARK solvFull: -2471.66 REMARK surfFull: 300.696 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.66 REMARK deltaGcompsolvnonpol: 300.696 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45614 REMARK deltaGligsolvnonpol: 11.0673 REMARK deltaGvdw: -26.9069 REMARK deltaGelec: 0.0 REMARK deltaG: -6.714032 REMARK Cluster: 12 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 74.847 49.438 32.954 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.463 48.046 32.913 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.665 47.697 34.389 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.636 46.556 34.605 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.959 46.915 34.013 1.00 0.00 LIG ATOM 7477 O1 LIG 1 79.005 46.465 34.455 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.937 47.568 32.691 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.786 48.042 32.191 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.733 48.418 30.751 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.900 47.376 30.038 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.510 47.297 30.643 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.004 48.239 30.423 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.538 47.062 32.163 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.936 46.056 32.325 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.094 47.053 32.675 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.260 45.965 32.004 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.298 46.130 30.503 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.741 46.126 30.064 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.223 45.222 30.457 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.677 45.935 28.566 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.578 44.892 28.396 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.814 44.979 29.686 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.815 44.323 29.941 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.488 47.347 30.071 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.054 49.488 33.705 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.401 49.707 31.997 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.590 50.197 33.216 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.714 47.469 34.870 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.058 48.579 34.906 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.284 45.633 34.140 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.777 46.390 35.676 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.844 47.531 32.102 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.730 48.453 30.300 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.295 49.410 30.628 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.385 46.397 30.104 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.835 47.636 28.978 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.624 48.023 32.498 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.068 46.895 33.752 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.228 46.007 32.363 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.655 44.982 32.275 1.00 0.00 LIG ATOM 7512 H20 LIG 1 74.626 45.590 28.147 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.406 46.869 28.066 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.998 43.888 28.301 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.931 45.127 27.546 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.896 48.269 30.486 1.00 0.00 LIG ATOM 7517 H25 LIG 1 70.457 47.256 30.425 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.440 47.469 28.985 1.00 0.00 LIG TER REMARK Energy: 1.98915 REMARK SimpleFitness: 1.98915 REMARK FullFitness: -2166.0344 REMARK InterFull: -26.9706 REMARK IntraFull: 31.8472 REMARK solvFull: -2471.61 REMARK surfFull: 300.699 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.61 REMARK deltaGcompsolvnonpol: 300.699 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45816 REMARK deltaGligsolvnonpol: 11.0634 REMARK deltaGvdw: -26.9706 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7162347 REMARK Cluster: 12 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 74.839 49.468 32.975 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.448 48.074 32.951 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.647 47.742 34.432 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.620 46.607 34.666 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.943 46.958 34.072 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.989 46.516 34.523 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.922 47.589 32.740 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.773 48.057 32.231 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.723 48.411 30.786 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.892 47.358 30.089 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.499 47.297 30.689 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.000 48.239 30.454 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.520 47.084 32.213 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.912 46.078 32.391 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.074 47.091 32.719 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.233 46.004 32.057 1.00 0.00 LIG ATOM 7488 C14 LIG 1 72.280 46.146 30.554 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.725 46.123 30.124 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.197 45.221 30.533 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.668 45.911 28.629 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.562 44.873 28.469 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.790 44.987 29.751 1.00 0.00 LIG ATOM 7494 O2 LIG 1 70.782 44.347 30.009 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.483 47.362 30.099 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.587 50.229 33.219 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.051 49.533 33.731 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.386 49.725 32.018 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.694 47.516 34.913 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.035 48.632 34.941 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.270 45.676 34.216 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.760 46.458 35.740 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.829 47.542 32.151 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.721 48.440 30.336 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.285 49.401 30.648 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.373 46.378 30.175 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.832 47.599 29.024 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.611 48.062 32.530 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.044 46.946 33.799 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.199 46.060 32.409 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.616 45.020 32.342 1.00 0.00 LIG ATOM 7512 H20 LIG 1 74.616 45.554 28.220 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.404 46.839 28.114 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.976 43.864 28.394 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.923 45.098 27.611 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.896 48.286 30.505 1.00 0.00 LIG ATOM 7517 H25 LIG 1 70.449 47.285 30.448 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.443 47.470 29.011 1.00 0.00 LIG TER REMARK Energy: 3.33822 REMARK SimpleFitness: 3.33822 REMARK FullFitness: -2167.6663 REMARK InterFull: -18.1427 REMARK IntraFull: 31.3745 REMARK solvFull: -2482.15 REMARK surfFull: 301.252 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2482.15 REMARK deltaGcompsolvnonpol: 301.252 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48382 REMARK deltaGligsolvnonpol: 10.7096 REMARK deltaGvdw: -18.1427 REMARK deltaGelec: 0.0 REMARK deltaG: -6.438796 REMARK Cluster: 13 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 93.586 34.045 35.810 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.970 34.468 36.240 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.988 34.284 37.759 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.179 35.345 38.473 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.763 36.687 38.160 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.741 37.608 38.963 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.190 36.927 36.767 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.224 35.917 35.884 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.499 36.224 34.447 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.550 35.311 33.861 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.152 33.861 34.045 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.216 33.680 33.518 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.015 33.576 35.542 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.985 33.864 35.929 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.838 32.080 35.852 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.874 31.202 35.168 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.895 31.494 33.685 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.240 32.951 33.519 1.00 0.00 LIG ATOM 7490 H3 LIG 1 98.130 33.159 34.119 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.672 33.083 32.078 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.512 31.833 31.850 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.039 30.902 32.928 1.00 0.00 LIG ATOM 7494 O2 LIG 1 98.436 29.756 33.070 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.604 31.049 32.996 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.932 34.910 35.743 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.141 33.336 36.514 1.00 0.00 LIG ATOM 7498 H6 LIG 1 93.594 33.552 34.842 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.008 34.342 38.127 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.606 33.299 38.039 1.00 0.00 LIG ATOM 7501 H9 LIG 1 94.246 35.189 39.550 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.125 35.336 38.180 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.398 37.949 36.480 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.823 37.262 34.312 1.00 0.00 LIG ATOM 7505 H13 LIG 1 94.572 36.111 33.880 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.514 35.493 34.345 1.00 0.00 LIG ATOM 7507 H15 LIG 1 96.669 35.543 32.799 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.843 31.741 35.555 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.914 31.905 36.927 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.650 30.146 35.345 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.859 31.397 35.602 1.00 0.00 LIG ATOM 7512 H20 LIG 1 98.249 33.993 31.894 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.804 33.090 31.414 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.574 32.039 32.005 1.00 0.00 LIG ATOM 7515 H23 LIG 1 98.337 31.405 30.860 1.00 0.00 LIG ATOM 7516 H24 LIG 1 94.725 31.569 33.381 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.448 29.978 33.154 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.630 31.211 31.914 1.00 0.00 LIG TER REMARK Energy: 9.75642 REMARK SimpleFitness: 9.75642 REMARK FullFitness: -2160.6846 REMARK InterFull: -17.8137 REMARK IntraFull: 35.1001 REMARK solvFull: -2479.29 REMARK surfFull: 301.319 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.29 REMARK deltaGcompsolvnonpol: 301.319 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4274 REMARK deltaGligsolvnonpol: 11.0132 REMARK deltaGvdw: -17.8137 REMARK deltaGelec: 0.0 REMARK deltaG: -6.258486 REMARK Cluster: 13 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 93.585 36.499 35.081 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.647 36.040 36.065 1.00 0.00 LIG ATOM 7474 C3 LIG 1 93.855 35.362 37.186 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.581 35.358 38.502 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.846 36.784 38.869 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.972 37.138 40.025 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.362 37.670 37.822 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.339 37.276 36.550 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.105 38.038 35.528 1.00 0.00 LIG ATOM 7481 C9 LIG 1 97.118 37.101 34.923 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.459 35.878 34.317 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.785 36.182 33.515 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.728 35.133 35.439 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.476 34.939 36.214 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.255 33.741 35.005 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.335 32.905 34.333 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.994 33.673 33.208 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.519 34.957 33.779 1.00 0.00 LIG ATOM 7490 H3 LIG 1 98.066 34.715 34.677 1.00 0.00 LIG ATOM 7491 C16 LIG 1 98.512 35.461 32.752 1.00 0.00 LIG ATOM 7492 C17 LIG 1 99.179 34.199 32.217 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.277 33.105 32.700 1.00 0.00 LIG ATOM 7494 O2 LIG 1 98.461 31.918 32.478 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.093 33.867 31.999 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.942 35.658 34.861 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.975 36.886 34.138 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.945 37.275 35.515 1.00 0.00 LIG ATOM 7499 H7 LIG 1 93.545 34.351 36.920 1.00 0.00 LIG ATOM 7500 H8 LIG 1 92.932 35.925 37.338 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.523 34.808 38.442 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.946 34.915 39.274 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.860 38.580 38.124 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.627 38.897 35.965 1.00 0.00 LIG ATOM 7505 H13 LIG 1 95.440 38.431 34.756 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.845 36.790 35.681 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.664 37.639 34.162 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.410 33.826 34.334 1.00 0.00 LIG ATOM 7509 H17 LIG 1 94.899 33.181 35.873 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.906 31.973 33.954 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.086 32.628 35.079 1.00 0.00 LIG ATOM 7512 H20 LIG 1 99.248 36.142 33.186 1.00 0.00 LIG ATOM 7513 H21 LIG 1 98.000 35.987 31.944 1.00 0.00 LIG ATOM 7514 H22 LIG 1 100.175 34.056 32.638 1.00 0.00 LIG ATOM 7515 H23 LIG 1 99.221 34.206 31.125 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.596 32.926 31.747 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.627 34.195 31.101 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.330 34.616 32.198 1.00 0.00 LIG TER REMARK Energy: 10.2417 REMARK SimpleFitness: 10.2417 REMARK FullFitness: -2160.39 REMARK InterFull: -17.9915 REMARK IntraFull: 35.5866 REMARK solvFull: -2479.3 REMARK surfFull: 301.315 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.3 REMARK deltaGcompsolvnonpol: 301.315 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44132 REMARK deltaGligsolvnonpol: 10.9908 REMARK deltaGvdw: -17.9915 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2733254 REMARK Cluster: 13 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 93.616 36.454 35.077 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.673 35.984 36.060 1.00 0.00 LIG ATOM 7474 C3 LIG 1 93.865 35.340 37.190 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.574 35.368 38.516 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.852 36.800 38.846 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.962 37.183 39.996 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.402 37.646 37.780 1.00 0.00 LIG ATOM 7479 C7 LIG 1 95.392 37.214 36.519 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.189 37.931 35.486 1.00 0.00 LIG ATOM 7481 C9 LIG 1 97.174 36.951 34.895 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.472 35.745 34.308 1.00 0.00 LIG ATOM 7483 H1 LIG 1 95.807 36.066 33.506 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.721 35.035 35.437 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.462 34.823 36.214 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.200 33.656 35.008 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.242 32.779 34.322 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.933 33.523 33.197 1.00 0.00 LIG ATOM 7489 C15 LIG 1 97.497 34.784 33.775 1.00 0.00 LIG ATOM 7490 H3 LIG 1 98.010 34.502 34.681 1.00 0.00 LIG ATOM 7491 C16 LIG 1 98.520 35.257 32.762 1.00 0.00 LIG ATOM 7492 C17 LIG 1 99.143 33.974 32.222 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.197 32.911 32.692 1.00 0.00 LIG ATOM 7494 O2 LIG 1 98.330 31.720 32.452 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.050 33.762 31.985 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.950 35.626 34.875 1.00 0.00 LIG ATOM 7497 H5 LIG 1 94.009 36.815 34.125 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.997 37.252 35.500 1.00 0.00 LIG ATOM 7499 H7 LIG 1 93.551 34.324 36.950 1.00 0.00 LIG ATOM 7500 H8 LIG 1 92.943 35.911 37.316 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.509 34.803 38.487 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.920 34.958 39.290 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.914 38.554 38.061 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.738 38.779 35.909 1.00 0.00 LIG ATOM 7505 H13 LIG 1 95.539 38.330 34.704 1.00 0.00 LIG ATOM 7506 H14 LIG 1 97.889 36.627 35.659 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.740 37.455 34.122 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.352 33.768 34.346 1.00 0.00 LIG ATOM 7509 H17 LIG 1 94.835 33.109 35.879 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.773 31.868 33.939 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.984 32.464 35.063 1.00 0.00 LIG ATOM 7512 H20 LIG 1 99.278 35.906 33.208 1.00 0.00 LIG ATOM 7513 H21 LIG 1 98.034 35.813 31.955 1.00 0.00 LIG ATOM 7514 H22 LIG 1 100.130 33.787 32.651 1.00 0.00 LIG ATOM 7515 H23 LIG 1 99.187 33.988 31.129 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.316 34.537 32.193 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.522 32.843 31.717 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.601 34.089 31.097 1.00 0.00 LIG TER REMARK Energy: 9.88474 REMARK SimpleFitness: 9.88474 REMARK FullFitness: -2159.5532 REMARK InterFull: -14.5041 REMARK IntraFull: 34.6841 REMARK solvFull: -2480.62 REMARK surfFull: 300.887 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.62 REMARK deltaGcompsolvnonpol: 300.887 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.37284 REMARK deltaGligsolvnonpol: 11.0082 REMARK deltaGvdw: -14.5041 REMARK deltaGelec: 0.0 REMARK deltaG: -6.070532 REMARK Cluster: 13 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 93.204 33.233 36.039 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.332 34.026 36.664 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.309 33.515 38.103 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.058 34.401 39.053 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.589 35.832 38.984 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.915 36.673 39.807 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.115 36.331 37.696 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.080 35.519 36.636 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.017 36.182 35.307 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.302 35.898 34.558 1.00 0.00 LIG ATOM 7482 C10 LIG 1 95.597 34.408 34.491 1.00 0.00 LIG ATOM 7483 H1 LIG 1 94.821 33.927 33.905 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.642 33.776 35.886 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.436 34.304 36.413 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.050 32.291 35.801 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.303 32.035 34.974 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.181 32.690 33.619 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.938 34.162 33.845 1.00 0.00 LIG ATOM 7490 H3 LIG 1 97.689 34.545 34.544 1.00 0.00 LIG ATOM 7491 C16 LIG 1 97.239 34.806 32.512 1.00 0.00 LIG ATOM 7492 C17 LIG 1 98.482 34.069 32.039 1.00 0.00 LIG ATOM 7493 C18 LIG 1 98.441 32.793 32.825 1.00 0.00 LIG ATOM 7494 O2 LIG 1 99.263 31.896 32.722 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.153 31.972 32.742 1.00 0.00 LIG ATOM 7496 H4 LIG 1 93.420 32.165 35.980 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.976 33.596 35.045 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.301 33.300 36.638 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.695 32.495 38.167 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.272 33.469 38.453 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.112 34.367 38.805 1.00 0.00 LIG ATOM 7502 H10 LIG 1 94.924 34.026 40.068 1.00 0.00 LIG ATOM 7503 H11 LIG 1 93.998 37.403 37.605 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.892 37.268 35.383 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.144 35.825 34.769 1.00 0.00 LIG ATOM 7506 H14 LIG 1 96.136 36.408 35.052 1.00 0.00 LIG ATOM 7507 H15 LIG 1 95.220 36.316 33.551 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.251 31.695 35.361 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.216 31.892 36.804 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.469 30.960 34.864 1.00 0.00 LIG ATOM 7511 H19 LIG 1 98.170 32.435 35.499 1.00 0.00 LIG ATOM 7512 H20 LIG 1 97.420 35.880 32.598 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.411 34.655 31.813 1.00 0.00 LIG ATOM 7514 H22 LIG 1 99.390 34.617 32.305 1.00 0.00 LIG ATOM 7515 H23 LIG 1 98.447 33.867 30.965 1.00 0.00 LIG ATOM 7516 H24 LIG 1 96.451 30.931 32.594 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.060 32.423 31.749 1.00 0.00 LIG ATOM 7518 H26 LIG 1 95.157 31.964 33.191 1.00 0.00 LIG TER REMARK Energy: -1.86802 REMARK SimpleFitness: -1.86802 REMARK FullFitness: -2167.6506 REMARK InterFull: -19.991 REMARK IntraFull: 26.1095 REMARK solvFull: -2476.0 REMARK surfFull: 302.231 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.0 REMARK deltaGcompsolvnonpol: 302.231 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46941 REMARK deltaGligsolvnonpol: 11.2297 REMARK deltaGvdw: -19.991 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1947436 REMARK Cluster: 14 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 77.612 45.260 29.086 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.835 46.573 28.970 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.546 46.187 28.238 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.859 47.370 27.593 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.801 47.985 26.605 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.399 48.567 25.607 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.196 48.171 27.046 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.629 47.568 28.162 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.927 47.989 28.765 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.627 48.648 30.094 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.864 47.699 31.007 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.498 46.827 31.173 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.569 47.212 30.352 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.919 48.081 30.209 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.867 46.269 31.319 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.523 46.998 32.593 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.763 47.519 33.301 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.651 48.329 32.380 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.627 48.432 32.852 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.035 49.710 32.376 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.590 49.943 33.802 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.339 48.557 34.293 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.823 48.298 35.370 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.544 46.406 33.981 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.893 44.891 28.095 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.000 44.484 29.553 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.530 45.354 29.671 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.844 45.675 28.897 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.790 45.463 27.453 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.570 48.122 28.333 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.968 47.034 27.057 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.795 48.900 26.514 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.462 48.699 28.125 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.589 47.132 28.904 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.044 49.556 29.915 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.562 48.951 30.572 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.497 45.407 31.549 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.937 45.888 30.895 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.974 46.330 33.259 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.836 47.815 32.346 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.168 49.721 31.714 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.730 50.486 32.044 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.683 50.550 33.853 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.393 50.386 34.397 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.904 45.844 34.668 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.379 46.812 34.560 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.954 45.710 33.245 1.00 0.00 LIG TER REMARK Energy: -1.86802 REMARK SimpleFitness: -1.86802 REMARK FullFitness: -2167.6506 REMARK InterFull: -19.991 REMARK IntraFull: 26.1095 REMARK solvFull: -2476.0 REMARK surfFull: 302.231 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.0 REMARK deltaGcompsolvnonpol: 302.231 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46941 REMARK deltaGligsolvnonpol: 11.2297 REMARK deltaGvdw: -19.991 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1947436 REMARK Cluster: 14 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 77.612 45.260 29.086 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.835 46.573 28.970 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.546 46.187 28.238 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.859 47.370 27.593 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.801 47.985 26.605 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.399 48.567 25.607 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.196 48.171 27.046 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.629 47.568 28.162 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.927 47.989 28.765 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.627 48.648 30.094 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.864 47.699 31.007 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.498 46.827 31.173 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.569 47.212 30.352 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.919 48.081 30.209 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.867 46.269 31.319 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.523 46.998 32.593 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.763 47.519 33.301 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.651 48.329 32.380 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.627 48.432 32.852 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.035 49.710 32.376 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.590 49.943 33.802 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.339 48.557 34.293 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.823 48.298 35.370 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.544 46.406 33.981 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.893 44.891 28.095 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.000 44.484 29.553 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.530 45.354 29.671 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.844 45.675 28.897 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.790 45.463 27.453 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.570 48.122 28.333 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.968 47.034 27.057 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.795 48.900 26.514 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.462 48.699 28.125 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.589 47.132 28.904 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.044 49.556 29.915 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.562 48.951 30.572 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.497 45.407 31.549 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.937 45.888 30.895 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.974 46.330 33.259 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.836 47.815 32.346 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.168 49.721 31.714 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.730 50.486 32.044 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.683 50.550 33.853 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.393 50.386 34.397 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.904 45.844 34.668 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.379 46.812 34.560 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.954 45.710 33.245 1.00 0.00 LIG TER REMARK Energy: -1.55181 REMARK SimpleFitness: -1.55181 REMARK FullFitness: -2167.6162 REMARK InterFull: -19.7293 REMARK IntraFull: 26.019 REMARK solvFull: -2476.05 REMARK surfFull: 302.144 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.05 REMARK deltaGcompsolvnonpol: 302.144 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45528 REMARK deltaGligsolvnonpol: 11.2615 REMARK deltaGvdw: -19.7293 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1851506 REMARK Cluster: 14 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 77.509 45.153 29.206 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.666 46.425 29.118 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.344 45.959 28.501 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.537 47.095 27.915 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.352 47.752 26.843 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.831 48.302 25.884 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.775 47.999 27.145 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.338 47.434 28.223 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.664 47.921 28.701 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.449 48.609 30.033 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.797 47.668 31.036 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.485 46.835 31.193 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.485 47.087 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.771 47.909 30.395 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.934 46.133 31.550 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.628 46.895 32.813 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.873 47.532 33.408 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.640 48.352 32.392 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.637 48.548 32.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.925 49.686 32.371 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.545 49.955 33.809 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.430 48.581 34.375 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.967 48.331 35.477 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.769 46.514 34.095 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.740 44.771 28.207 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.966 44.362 29.730 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.457 45.304 29.726 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.735 45.410 29.220 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.566 45.250 27.697 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.270 47.838 28.672 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.625 46.701 27.460 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.288 48.741 26.546 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.113 48.631 27.999 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.369 47.094 28.807 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.822 49.492 29.875 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.408 48.960 30.424 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.650 45.336 31.768 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.012 45.658 31.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.181 46.228 33.550 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.868 47.649 32.581 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.020 49.611 31.764 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.544 50.490 31.964 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.596 50.492 33.886 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.342 50.487 34.335 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.210 45.950 34.847 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.602 47.010 34.602 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.187 45.806 33.374 1.00 0.00 LIG TER REMARK Energy: -1.55181 REMARK SimpleFitness: -1.55181 REMARK FullFitness: -2167.6162 REMARK InterFull: -19.7293 REMARK IntraFull: 26.019 REMARK solvFull: -2476.05 REMARK surfFull: 302.144 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.05 REMARK deltaGcompsolvnonpol: 302.144 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45528 REMARK deltaGligsolvnonpol: 11.2615 REMARK deltaGvdw: -19.7293 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1851506 REMARK Cluster: 14 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 77.509 45.153 29.206 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.666 46.425 29.118 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.344 45.959 28.501 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.537 47.095 27.915 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.352 47.752 26.843 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.831 48.302 25.884 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.775 47.999 27.145 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.338 47.434 28.223 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.664 47.921 28.701 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.449 48.609 30.033 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.797 47.668 31.036 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.485 46.835 31.193 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.485 47.087 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.771 47.909 30.395 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.934 46.133 31.550 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.628 46.895 32.813 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.873 47.532 33.408 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.640 48.352 32.392 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.637 48.548 32.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.925 49.686 32.371 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.545 49.955 33.809 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.430 48.581 34.375 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.967 48.331 35.477 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.769 46.514 34.095 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.740 44.771 28.207 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.966 44.362 29.730 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.457 45.304 29.726 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.735 45.410 29.220 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.566 45.250 27.697 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.270 47.838 28.672 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.625 46.701 27.460 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.288 48.741 26.546 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.113 48.631 27.999 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.369 47.094 28.807 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.822 49.492 29.875 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.408 48.960 30.424 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.650 45.336 31.768 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.012 45.658 31.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.181 46.228 33.550 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.868 47.649 32.581 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.020 49.611 31.764 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.544 50.490 31.964 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.596 50.492 33.886 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.342 50.487 34.335 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.210 45.950 34.847 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.602 47.010 34.602 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.187 45.806 33.374 1.00 0.00 LIG TER REMARK Energy: -1.55181 REMARK SimpleFitness: -1.55181 REMARK FullFitness: -2167.6162 REMARK InterFull: -19.7293 REMARK IntraFull: 26.019 REMARK solvFull: -2476.05 REMARK surfFull: 302.144 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.05 REMARK deltaGcompsolvnonpol: 302.144 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45528 REMARK deltaGligsolvnonpol: 11.2615 REMARK deltaGvdw: -19.7293 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1851506 REMARK Cluster: 14 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 77.509 45.153 29.206 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.666 46.425 29.118 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.344 45.959 28.501 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.537 47.095 27.915 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.352 47.752 26.843 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.831 48.302 25.884 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.775 47.999 27.145 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.338 47.434 28.223 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.664 47.921 28.701 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.449 48.609 30.033 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.797 47.668 31.036 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.485 46.835 31.193 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.485 47.087 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.771 47.909 30.395 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.934 46.133 31.550 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.628 46.895 32.813 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.873 47.532 33.408 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.640 48.352 32.392 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.637 48.548 32.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.925 49.686 32.371 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.545 49.955 33.809 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.430 48.581 34.375 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.967 48.331 35.477 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.769 46.514 34.095 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.740 44.771 28.207 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.966 44.362 29.730 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.457 45.304 29.726 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.735 45.410 29.220 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.566 45.250 27.697 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.270 47.838 28.672 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.625 46.701 27.460 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.288 48.741 26.546 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.113 48.631 27.999 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.369 47.094 28.807 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.822 49.492 29.875 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.408 48.960 30.424 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.650 45.336 31.768 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.012 45.658 31.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.181 46.228 33.550 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.868 47.649 32.581 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.020 49.611 31.764 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.544 50.490 31.964 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.596 50.492 33.886 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.342 50.487 34.335 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.210 45.950 34.847 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.602 47.010 34.602 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.187 45.806 33.374 1.00 0.00 LIG TER REMARK Energy: -1.55181 REMARK SimpleFitness: -1.55181 REMARK FullFitness: -2167.6162 REMARK InterFull: -19.7293 REMARK IntraFull: 26.019 REMARK solvFull: -2476.05 REMARK surfFull: 302.144 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.05 REMARK deltaGcompsolvnonpol: 302.144 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45528 REMARK deltaGligsolvnonpol: 11.2615 REMARK deltaGvdw: -19.7293 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1851506 REMARK Cluster: 14 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 77.509 45.153 29.206 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.666 46.425 29.118 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.344 45.959 28.501 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.537 47.095 27.915 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.352 47.752 26.843 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.831 48.302 25.884 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.775 47.999 27.145 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.338 47.434 28.223 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.664 47.921 28.701 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.449 48.609 30.033 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.797 47.668 31.036 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.485 46.835 31.193 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.485 47.087 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.771 47.909 30.395 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.934 46.133 31.550 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.628 46.895 32.813 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.873 47.532 33.408 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.640 48.352 32.392 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.637 48.548 32.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.925 49.686 32.371 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.545 49.955 33.809 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.430 48.581 34.375 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.967 48.331 35.477 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.769 46.514 34.095 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.740 44.771 28.207 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.966 44.362 29.730 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.457 45.304 29.726 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.735 45.410 29.220 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.566 45.250 27.697 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.270 47.838 28.672 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.625 46.701 27.460 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.288 48.741 26.546 1.00 0.00 LIG ATOM 7504 H12 LIG 1 79.113 48.631 27.999 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.369 47.094 28.807 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.822 49.492 29.875 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.408 48.960 30.424 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.650 45.336 31.768 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.012 45.658 31.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.181 46.228 33.550 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.868 47.649 32.581 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.020 49.611 31.764 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.544 50.490 31.964 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.596 50.492 33.886 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.342 50.487 34.335 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.210 45.950 34.847 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.602 47.010 34.602 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.187 45.806 33.374 1.00 0.00 LIG TER REMARK Energy: -1.28567 REMARK SimpleFitness: -1.28567 REMARK FullFitness: -2167.4011 REMARK InterFull: -19.7619 REMARK IntraFull: 26.0477 REMARK solvFull: -2475.8 REMARK surfFull: 302.113 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.8 REMARK deltaGcompsolvnonpol: 302.113 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43554 REMARK deltaGligsolvnonpol: 11.2698 REMARK deltaGvdw: -19.7619 REMARK deltaGelec: 0.0 REMARK deltaG: -6.177861 REMARK Cluster: 14 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 77.268 45.031 29.204 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.455 46.324 29.129 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.089 45.884 28.595 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.276 47.033 28.044 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.042 47.671 26.925 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.478 48.243 26.004 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.488 47.874 27.135 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.103 47.296 28.179 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.471 47.744 28.566 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.362 48.464 29.894 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.724 47.574 30.953 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.388 46.719 31.100 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.366 47.028 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.678 47.873 30.409 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.836 46.123 31.602 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.614 46.934 32.852 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.905 47.544 33.370 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.663 48.298 32.295 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.686 48.450 32.636 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.015 49.666 32.267 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.712 49.994 33.711 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.538 48.642 34.314 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.071 48.445 35.426 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.784 46.515 34.062 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.439 44.622 28.204 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.730 44.267 29.773 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.244 45.167 29.674 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.510 45.359 29.356 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.246 45.158 27.789 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.066 47.785 28.809 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.333 46.655 27.640 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.985 48.597 26.500 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.901 48.425 27.824 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.154 46.895 28.646 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.769 49.372 29.750 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.356 48.775 30.226 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.536 45.311 31.811 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.883 45.671 31.321 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.180 46.305 33.630 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.869 47.707 32.630 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.083 49.621 31.700 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.654 50.429 31.813 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.801 50.590 33.809 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.559 50.489 34.193 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.229 45.998 34.851 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.653 46.991 34.526 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.150 45.769 33.352 1.00 0.00 LIG TER REMARK Energy: -1.28567 REMARK SimpleFitness: -1.28567 REMARK FullFitness: -2167.4011 REMARK InterFull: -19.7619 REMARK IntraFull: 26.0477 REMARK solvFull: -2475.8 REMARK surfFull: 302.113 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.8 REMARK deltaGcompsolvnonpol: 302.113 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43554 REMARK deltaGligsolvnonpol: 11.2698 REMARK deltaGvdw: -19.7619 REMARK deltaGelec: 0.0 REMARK deltaG: -6.177861 REMARK Cluster: 14 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 77.268 45.031 29.204 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.455 46.324 29.129 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.089 45.884 28.595 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.276 47.033 28.044 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.042 47.671 26.925 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.478 48.243 26.004 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.488 47.874 27.135 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.103 47.296 28.179 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.471 47.744 28.566 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.362 48.464 29.894 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.724 47.574 30.953 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.388 46.719 31.100 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.366 47.028 30.501 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.678 47.873 30.409 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.836 46.123 31.602 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.614 46.934 32.852 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.905 47.544 33.370 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.663 48.298 32.295 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.686 48.450 32.636 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.015 49.666 32.267 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.712 49.994 33.711 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.538 48.642 34.314 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.071 48.445 35.426 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.784 46.515 34.062 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.439 44.622 28.204 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.730 44.267 29.773 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.244 45.167 29.674 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.510 45.359 29.356 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.246 45.158 27.789 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.066 47.785 28.809 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.333 46.655 27.640 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.985 48.597 26.500 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.901 48.425 27.824 1.00 0.00 LIG ATOM 7505 H13 LIG 1 79.154 46.895 28.646 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.769 49.372 29.750 1.00 0.00 LIG ATOM 7507 H15 LIG 1 79.356 48.775 30.226 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.536 45.311 31.811 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.883 45.671 31.321 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.180 46.305 33.630 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.869 47.707 32.630 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.083 49.621 31.700 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.654 50.429 31.813 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.801 50.590 33.809 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.559 50.489 34.193 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.229 45.998 34.851 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.653 46.991 34.526 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.150 45.769 33.352 1.00 0.00 LIG TER REMARK Energy: 4.25538 REMARK SimpleFitness: 4.25538 REMARK FullFitness: -2167.5376 REMARK InterFull: -23.909 REMARK IntraFull: 30.6523 REMARK solvFull: -2476.43 REMARK surfFull: 302.149 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.43 REMARK deltaGcompsolvnonpol: 302.149 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4588 REMARK deltaGligsolvnonpol: 11.0382 REMARK deltaGvdw: -23.909 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5819893 REMARK Cluster: 15 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 74.734 43.694 30.544 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.727 44.728 30.012 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.630 44.595 28.490 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.817 45.197 27.773 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.060 44.498 28.231 1.00 0.00 LIG ATOM 7477 O1 LIG 1 79.038 44.379 27.509 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.184 44.237 29.678 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.124 44.404 30.483 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.323 44.439 31.961 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.013 45.839 32.450 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.609 46.255 32.042 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.912 45.594 32.549 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.406 46.150 30.523 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.121 46.843 30.066 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.012 46.653 30.118 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.697 48.038 30.667 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.890 48.057 32.165 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.328 47.686 32.435 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.976 48.316 31.814 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.571 48.113 33.863 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.866 49.457 33.946 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.870 49.394 32.826 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.998 50.229 32.641 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.829 47.214 32.872 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.050 42.681 30.277 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.745 43.847 30.106 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.622 43.724 31.630 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.706 45.031 28.106 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.582 43.530 28.236 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.911 46.268 27.974 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.714 45.040 26.696 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.176 44.032 30.060 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.349 44.181 32.239 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.673 43.712 32.455 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.738 46.549 32.038 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.116 45.865 33.538 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.244 45.954 30.456 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.930 46.703 29.031 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.673 48.325 30.409 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.364 48.765 30.197 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.123 47.400 34.561 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.635 48.201 34.102 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.363 49.583 34.908 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.557 50.282 33.757 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.877 46.160 32.592 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.830 47.572 32.608 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.908 47.269 33.962 1.00 0.00 LIG TER REMARK Energy: 4.25705 REMARK SimpleFitness: 4.25705 REMARK FullFitness: -2167.53 REMARK InterFull: -23.8771 REMARK IntraFull: 30.641 REMARK solvFull: -2476.44 REMARK surfFull: 302.146 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.44 REMARK deltaGcompsolvnonpol: 302.146 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45846 REMARK deltaGligsolvnonpol: 11.0396 REMARK deltaGvdw: -23.8771 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5800204 REMARK Cluster: 15 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 74.732 43.696 30.566 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.714 44.733 30.019 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.602 44.591 28.498 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.778 45.198 27.767 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.031 44.510 28.217 1.00 0.00 LIG ATOM 7477 O1 LIG 1 79.003 44.396 27.486 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.171 44.258 29.664 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.116 44.420 30.478 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.328 44.464 31.954 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.015 45.865 32.439 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.605 46.270 32.041 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.916 45.609 32.560 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.388 46.156 30.525 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.094 46.850 30.057 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.987 46.648 30.131 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.670 48.034 30.673 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.878 48.065 32.169 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.320 47.703 32.428 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.960 48.331 31.796 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.576 48.140 33.851 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.865 49.481 33.931 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.858 49.406 32.821 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.982 50.236 32.637 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.829 47.222 32.892 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.052 42.683 30.301 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.737 43.841 30.137 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.631 43.731 31.653 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.672 45.018 28.121 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.560 43.525 28.250 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.866 46.270 27.961 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.666 45.033 26.692 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.168 44.062 30.038 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.359 44.214 32.224 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.688 43.736 32.458 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.731 46.577 32.017 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.127 45.897 33.526 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.227 45.947 30.480 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.895 46.690 29.044 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.642 48.314 30.425 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.327 48.762 30.191 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.137 47.430 34.558 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.641 48.235 34.079 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.371 49.612 34.896 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.551 50.308 33.729 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.877 46.167 32.616 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.825 47.576 32.639 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.920 47.282 33.981 1.00 0.00 LIG TER REMARK Energy: 4.27678 REMARK SimpleFitness: 4.27678 REMARK FullFitness: -2167.515 REMARK InterFull: -23.8215 REMARK IntraFull: 30.6166 REMARK solvFull: -2476.46 REMARK surfFull: 302.15 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.46 REMARK deltaGcompsolvnonpol: 302.15 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45659 REMARK deltaGligsolvnonpol: 11.046 REMARK deltaGvdw: -23.8215 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5763273 REMARK Cluster: 15 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 74.693 43.699 30.582 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.651 44.743 30.007 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.508 44.590 28.491 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.658 45.210 27.729 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.932 44.549 28.157 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.891 44.449 27.406 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.107 44.305 29.602 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.067 44.451 30.437 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.309 44.502 31.908 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.991 45.902 32.393 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.570 46.293 32.022 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.896 45.631 32.560 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.322 46.166 30.511 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.009 46.865 30.023 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.907 46.640 30.146 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.592 48.030 30.681 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.836 48.078 32.172 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.285 47.727 32.402 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.907 48.354 31.752 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.568 48.177 33.815 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.852 49.516 33.898 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.824 49.425 32.809 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.943 50.252 32.632 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.808 47.237 32.928 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.019 42.688 30.319 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.688 43.828 30.170 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.611 43.742 31.670 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.563 45.000 28.131 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.477 43.522 28.251 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.731 46.286 27.913 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.526 45.036 26.658 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.114 44.128 29.956 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.348 44.263 32.158 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.687 43.769 32.427 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.693 46.618 31.954 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.125 45.940 33.478 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.163 45.936 30.523 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.787 46.670 29.062 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.556 48.298 30.455 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.232 48.758 30.176 1.00 0.00 LIG ATOM 7512 H20 LIG 1 75.148 47.471 34.537 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.637 48.280 34.020 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.376 49.652 34.872 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.529 50.345 33.676 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.856 46.180 32.662 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.797 47.583 32.692 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.922 47.311 34.013 1.00 0.00 LIG TER REMARK Energy: 4.87464 REMARK SimpleFitness: 4.87464 REMARK FullFitness: -2166.8022 REMARK InterFull: -23.1068 REMARK IntraFull: 30.5906 REMARK solvFull: -2476.53 REMARK surfFull: 302.244 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.53 REMARK deltaGcompsolvnonpol: 302.244 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45526 REMARK deltaGligsolvnonpol: 11.0516 REMARK deltaGvdw: -23.1068 REMARK deltaGelec: 0.0 REMARK deltaG: -6.504724 REMARK Cluster: 15 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 74.299 43.668 30.571 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.182 44.694 29.858 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.851 44.513 28.374 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.892 45.133 27.469 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.213 44.477 27.739 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.068 44.364 26.872 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.570 44.250 29.153 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.642 44.408 30.110 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.072 44.492 31.537 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.811 45.902 32.029 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.352 46.283 31.835 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.754 45.631 32.468 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.924 46.129 30.367 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.555 46.811 29.788 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.483 46.615 30.152 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.245 48.018 30.689 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.655 48.087 32.142 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.117 47.725 32.223 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.672 48.341 31.504 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.549 48.189 33.595 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.842 49.527 33.752 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.725 49.445 32.754 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.859 50.292 32.626 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.711 47.268 33.017 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.571 42.652 30.270 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.247 43.812 30.311 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.382 43.710 31.659 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.864 44.908 28.131 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.801 43.440 28.156 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.985 46.209 27.636 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.624 44.952 26.425 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.616 44.085 29.380 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.136 44.262 31.655 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.524 43.771 32.149 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.446 46.609 31.486 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.087 45.969 33.084 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.778 45.927 30.624 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.241 46.625 29.088 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.192 48.292 30.577 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.828 48.730 30.100 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.634 48.297 33.681 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.215 47.486 34.363 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.498 50.358 33.480 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.449 49.656 34.764 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.746 46.203 32.785 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.679 47.593 32.862 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.919 47.379 34.086 1.00 0.00 LIG TER REMARK Energy: 5.05577 REMARK SimpleFitness: 5.05577 REMARK FullFitness: -2166.5735 REMARK InterFull: -22.8854 REMARK IntraFull: 30.5171 REMARK solvFull: -2476.5 REMARK surfFull: 302.295 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.5 REMARK deltaGcompsolvnonpol: 302.295 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45642 REMARK deltaGligsolvnonpol: 11.0472 REMARK deltaGvdw: -22.8854 REMARK deltaGelec: 0.0 REMARK deltaG: -6.476628 REMARK Cluster: 15 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 74.160 43.660 30.474 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.048 44.683 29.764 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.685 44.531 28.284 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.718 45.140 27.364 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.034 44.465 27.604 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.871 44.351 26.721 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.413 44.214 29.009 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.506 44.366 29.986 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.958 44.403 31.408 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.723 45.799 31.952 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.273 46.221 31.774 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.661 45.571 32.396 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.829 46.112 30.307 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.471 46.792 29.738 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.398 46.633 30.119 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.198 48.029 30.690 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.625 48.059 32.138 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.078 47.659 32.198 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.642 48.274 31.486 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.531 48.081 33.577 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.865 49.437 33.763 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.739 49.402 32.773 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.901 50.282 32.656 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.670 47.246 33.010 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.408 42.644 30.151 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.108 43.826 30.230 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.254 43.687 31.561 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.702 44.951 28.065 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.608 43.464 28.051 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.830 46.214 27.536 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.430 44.969 26.324 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.459 44.023 29.215 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.021 44.158 31.503 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.414 43.667 32.005 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.373 46.512 31.436 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.997 45.818 33.009 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.682 45.951 30.580 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.147 46.675 29.057 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.151 48.327 30.597 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.789 48.743 30.110 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.619 48.153 33.658 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.180 47.374 34.333 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.543 50.253 33.499 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.485 49.559 34.780 1.00 0.00 LIG ATOM 7516 H24 LIG 1 72.662 46.188 32.742 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.648 47.614 32.891 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.908 47.315 34.075 1.00 0.00 LIG TER REMARK Energy: 13.116 REMARK SimpleFitness: 13.116 REMARK FullFitness: -2158.2012 REMARK InterFull: -20.224 REMARK IntraFull: 37.15 REMARK solvFull: -2477.58 REMARK surfFull: 302.453 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2477.58 REMARK deltaGcompsolvnonpol: 302.453 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49478 REMARK deltaGligsolvnonpol: 10.7347 REMARK deltaGvdw: -20.224 REMARK deltaGelec: 0.0 REMARK deltaG: -6.2441044 REMARK Cluster: 15 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 75.263 44.036 30.078 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.563 45.299 29.261 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.893 45.157 27.895 1.00 0.00 LIG ATOM 7475 C4 LIG 1 75.477 44.021 27.073 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.977 44.091 27.001 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.608 43.477 26.153 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.700 44.891 28.011 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.046 45.449 29.039 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.779 46.420 29.914 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.234 46.475 31.324 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.723 46.702 31.366 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.312 45.956 32.048 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.074 46.570 29.981 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.379 47.436 29.383 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.553 46.705 30.085 1.00 0.00 LIG ATOM 7487 C13 LIG 1 73.157 48.030 30.725 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.839 48.182 32.067 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.337 48.073 31.878 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.653 48.792 31.112 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.911 48.567 33.189 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.026 49.755 33.539 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.804 49.529 32.698 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.839 50.275 32.669 1.00 0.00 LIG ATOM 7495 C19 LIG 1 73.214 47.227 33.080 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.666 43.137 29.603 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.185 43.895 30.187 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.700 44.065 31.078 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.000 46.094 27.339 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.822 44.973 28.010 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.088 44.081 26.054 1.00 0.00 LIG ATOM 7502 H10 LIG 1 75.200 43.049 27.488 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.760 45.049 27.852 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.699 47.418 29.472 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.846 46.179 29.955 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.778 47.236 31.886 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.453 45.521 31.815 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.141 45.871 30.658 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.090 46.669 29.097 1.00 0.00 LIG ATOM 7510 H18 LIG 1 72.071 48.081 30.843 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.445 48.849 30.061 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.959 48.866 33.104 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.843 47.794 33.959 1.00 0.00 LIG ATOM 7514 H22 LIG 1 75.494 50.696 33.241 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.769 49.766 34.601 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.645 47.326 34.081 1.00 0.00 LIG ATOM 7517 H25 LIG 1 73.321 46.184 32.778 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.143 47.429 33.176 1.00 0.00 LIG TER REMARK Energy: 2058.24 REMARK SimpleFitness: 2058.24 REMARK FullFitness: -112.55017 REMARK InterFull: 620.33 REMARK IntraFull: 1439.58 REMARK solvFull: -2474.35 REMARK surfFull: 301.89 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.35 REMARK deltaGcompsolvnonpol: 301.89 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.17591 REMARK deltaGligsolvnonpol: 10.9413 REMARK deltaGvdw: 620.33 REMARK deltaGelec: 0.0 REMARK deltaG: 54.457664 REMARK Cluster: 15 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 74.233 43.633 30.857 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.394 45.028 30.246 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.429 45.016 29.056 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.780 46.024 27.985 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.168 45.746 27.491 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.508 45.976 26.341 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.192 45.497 28.519 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.821 45.219 29.777 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.861 45.244 30.849 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.521 46.335 31.841 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.125 46.111 32.403 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.198 45.122 32.803 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.111 46.162 31.266 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.256 47.113 30.745 1.00 0.00 LIG ATOM 7486 C12 LIG 1 72.705 46.236 31.861 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.533 47.515 32.686 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.321 47.463 34.002 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.783 47.138 33.478 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.053 47.945 32.770 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.768 47.365 34.584 1.00 0.00 LIG ATOM 7492 C17 LIG 1 75.086 48.470 35.329 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.877 48.762 34.502 1.00 0.00 LIG ATOM 7494 O2 LIG 1 73.862 49.770 33.809 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.364 46.941 35.268 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.467 42.862 30.117 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.205 43.467 31.184 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.888 43.447 31.709 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.395 45.160 29.375 1.00 0.00 LIG ATOM 7500 H8 LIG 1 73.459 44.023 28.595 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.731 47.048 28.367 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.099 45.912 27.138 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.228 45.659 28.249 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.860 45.437 30.446 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.911 44.277 31.359 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.576 47.315 31.358 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.270 46.319 32.635 1.00 0.00 LIG ATOM 7508 H16 LIG 1 72.505 45.360 32.482 1.00 0.00 LIG ATOM 7509 H17 LIG 1 71.959 46.245 31.063 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.474 47.667 32.878 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.845 48.363 32.070 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.742 47.700 34.218 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.920 46.481 35.199 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.779 48.144 36.324 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.721 49.353 35.377 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.517 46.815 34.584 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.382 44.323 36.859 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.734 47.706 35.662 1.00 0.00 LIG TER REMARK Energy: 2065.79 REMARK SimpleFitness: 2065.79 REMARK FullFitness: -105.29306 REMARK InterFull: 624.856 REMARK IntraFull: 1443.19 REMARK solvFull: -2475.21 REMARK surfFull: 301.871 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.21 REMARK deltaGcompsolvnonpol: 301.871 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.17677 REMARK deltaGligsolvnonpol: 11.1328 REMARK deltaGvdw: 624.856 REMARK deltaGelec: 0.0 REMARK deltaG: 54.81334 REMARK Cluster: 15 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 75.327 43.641 31.011 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.257 45.057 30.444 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.483 44.910 29.130 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.617 46.116 28.228 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.065 46.324 27.907 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.421 46.872 26.875 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.033 46.136 29.004 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.632 45.602 30.168 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.515 45.717 31.358 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.869 46.639 32.364 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.456 46.200 32.715 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.599 45.274 33.245 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.611 46.038 31.442 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.580 47.017 30.952 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.165 45.720 31.804 1.00 0.00 LIG ATOM 7487 C13 LIG 1 72.489 46.849 32.569 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.224 47.295 33.857 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.778 47.268 33.553 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.014 47.973 32.726 1.00 0.00 LIG ATOM 7491 C16 LIG 1 75.467 47.965 34.683 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.556 49.161 34.760 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.371 48.778 33.913 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.973 49.527 33.031 1.00 0.00 LIG ATOM 7495 C19 LIG 1 72.364 46.939 35.257 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.878 42.981 30.333 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.323 43.226 31.130 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.822 43.592 31.984 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.427 44.702 29.304 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.877 44.040 28.593 1.00 0.00 LIG ATOM 7501 H9 LIG 1 74.216 47.021 28.692 1.00 0.00 LIG ATOM 7502 H10 LIG 1 74.087 45.931 27.290 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.020 46.560 28.871 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.476 46.154 31.084 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.716 44.734 31.793 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.850 47.654 31.955 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.484 46.669 33.266 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.096 44.790 32.364 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.576 45.564 30.901 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.471 46.524 32.789 1.00 0.00 LIG ATOM 7511 H19 LIG 1 72.372 47.663 31.850 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.494 48.277 34.473 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.448 47.376 35.602 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.241 49.356 35.779 1.00 0.00 LIG ATOM 7515 H23 LIG 1 75.021 50.053 34.332 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.440 46.877 34.667 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.380 44.325 36.858 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.804 47.745 35.643 1.00 0.00 LIG TER REMARK Energy: 3.0603 REMARK SimpleFitness: 3.0603 REMARK FullFitness: -2167.4731 REMARK InterFull: -24.7519 REMARK IntraFull: 30.6567 REMARK solvFull: -2475.15 REMARK surfFull: 301.772 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.15 REMARK deltaGcompsolvnonpol: 301.772 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47344 REMARK deltaGligsolvnonpol: 11.0521 REMARK deltaGvdw: -24.7519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.619471 REMARK Cluster: 16 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 75.798 45.323 31.690 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.845 46.850 31.714 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.266 47.170 32.187 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.401 48.592 32.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.479 48.780 33.838 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.755 49.536 34.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.109 48.249 33.690 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.828 47.410 32.680 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.403 47.111 32.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.090 47.692 30.986 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.055 47.170 29.932 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.885 46.098 29.816 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.515 47.445 30.329 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.618 48.533 30.399 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.479 47.001 29.219 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.142 47.604 27.864 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.700 47.318 27.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.835 47.878 28.615 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.119 48.921 28.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.449 47.927 28.021 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.699 48.445 26.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.139 48.100 26.371 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.738 48.327 25.330 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.487 45.836 27.201 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.963 44.919 32.693 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.586 44.918 31.051 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.844 44.931 31.329 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.007 46.973 31.411 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.519 46.495 33.012 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.157 49.319 31.896 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.420 48.767 33.024 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.343 48.651 34.343 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.716 47.540 33.088 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.227 46.033 32.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.153 48.784 31.026 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.061 47.440 30.718 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.481 45.913 29.132 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.500 47.297 29.464 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.806 47.197 27.096 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 48.682 27.895 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 48.584 28.574 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.002 46.929 27.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.586 49.531 26.569 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.053 47.953 25.880 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.717 45.194 28.053 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.141 45.532 26.377 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.462 45.616 26.889 1.00 0.00 LIG TER REMARK Energy: 3.0603 REMARK SimpleFitness: 3.0603 REMARK FullFitness: -2167.4731 REMARK InterFull: -24.7519 REMARK IntraFull: 30.6567 REMARK solvFull: -2475.15 REMARK surfFull: 301.772 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.15 REMARK deltaGcompsolvnonpol: 301.772 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47344 REMARK deltaGligsolvnonpol: 11.0521 REMARK deltaGvdw: -24.7519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.619471 REMARK Cluster: 16 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 75.798 45.323 31.690 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.845 46.850 31.714 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.266 47.170 32.187 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.401 48.592 32.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.479 48.780 33.838 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.755 49.536 34.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.109 48.249 33.690 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.828 47.410 32.680 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.403 47.111 32.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.090 47.692 30.986 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.055 47.170 29.932 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.885 46.098 29.816 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.515 47.445 30.329 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.618 48.533 30.399 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.479 47.001 29.219 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.142 47.604 27.864 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.700 47.318 27.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.835 47.878 28.615 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.119 48.921 28.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.449 47.927 28.021 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.699 48.445 26.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.139 48.100 26.371 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.738 48.327 25.330 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.487 45.836 27.201 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.963 44.919 32.693 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.586 44.918 31.051 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.844 44.931 31.329 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.007 46.973 31.411 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.519 46.495 33.012 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.157 49.319 31.896 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.420 48.767 33.024 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.343 48.651 34.343 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.716 47.540 33.088 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.227 46.033 32.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.153 48.784 31.026 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.061 47.440 30.718 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.481 45.913 29.132 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.500 47.297 29.464 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.806 47.197 27.096 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 48.682 27.895 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 48.584 28.574 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.002 46.929 27.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.586 49.531 26.569 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.053 47.953 25.880 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.717 45.194 28.053 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.141 45.532 26.377 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.462 45.616 26.889 1.00 0.00 LIG TER REMARK Energy: 3.0603 REMARK SimpleFitness: 3.0603 REMARK FullFitness: -2167.4731 REMARK InterFull: -24.7519 REMARK IntraFull: 30.6567 REMARK solvFull: -2475.15 REMARK surfFull: 301.772 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.15 REMARK deltaGcompsolvnonpol: 301.772 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47344 REMARK deltaGligsolvnonpol: 11.0521 REMARK deltaGvdw: -24.7519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.619471 REMARK Cluster: 16 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 75.798 45.323 31.690 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.845 46.850 31.714 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.266 47.170 32.187 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.401 48.592 32.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.479 48.780 33.838 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.755 49.536 34.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.109 48.249 33.690 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.828 47.410 32.680 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.403 47.111 32.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.090 47.692 30.986 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.055 47.170 29.932 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.885 46.098 29.816 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.515 47.445 30.329 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.618 48.533 30.399 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.479 47.001 29.219 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.142 47.604 27.864 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.700 47.318 27.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.835 47.878 28.615 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.119 48.921 28.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.449 47.927 28.021 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.699 48.445 26.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.139 48.100 26.371 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.738 48.327 25.330 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.487 45.836 27.201 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.963 44.919 32.693 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.586 44.918 31.051 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.844 44.931 31.329 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.007 46.973 31.411 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.519 46.495 33.012 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.157 49.319 31.896 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.420 48.767 33.024 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.343 48.651 34.343 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.716 47.540 33.088 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.227 46.033 32.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.153 48.784 31.026 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.061 47.440 30.718 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.481 45.913 29.132 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.500 47.297 29.464 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.806 47.197 27.096 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 48.682 27.895 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 48.584 28.574 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.002 46.929 27.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.586 49.531 26.569 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.053 47.953 25.880 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.717 45.194 28.053 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.141 45.532 26.377 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.462 45.616 26.889 1.00 0.00 LIG TER REMARK Energy: 3.0603 REMARK SimpleFitness: 3.0603 REMARK FullFitness: -2167.4731 REMARK InterFull: -24.7519 REMARK IntraFull: 30.6567 REMARK solvFull: -2475.15 REMARK surfFull: 301.772 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.15 REMARK deltaGcompsolvnonpol: 301.772 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47344 REMARK deltaGligsolvnonpol: 11.0521 REMARK deltaGvdw: -24.7519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.619471 REMARK Cluster: 16 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 75.798 45.323 31.690 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.845 46.850 31.714 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.266 47.170 32.187 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.401 48.592 32.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.479 48.780 33.838 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.755 49.536 34.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.109 48.249 33.690 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.828 47.410 32.680 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.403 47.111 32.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.090 47.692 30.986 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.055 47.170 29.932 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.885 46.098 29.816 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.515 47.445 30.329 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.618 48.533 30.399 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.479 47.001 29.219 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.142 47.604 27.864 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.700 47.318 27.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.835 47.878 28.615 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.119 48.921 28.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.449 47.927 28.021 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.699 48.445 26.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.139 48.100 26.371 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.738 48.327 25.330 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.487 45.836 27.201 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.963 44.919 32.693 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.586 44.918 31.051 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.844 44.931 31.329 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.007 46.973 31.411 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.519 46.495 33.012 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.157 49.319 31.896 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.420 48.767 33.024 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.343 48.651 34.343 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.716 47.540 33.088 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.227 46.033 32.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.153 48.784 31.026 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.061 47.440 30.718 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.481 45.913 29.132 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.500 47.297 29.464 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.806 47.197 27.096 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 48.682 27.895 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 48.584 28.574 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.002 46.929 27.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.586 49.531 26.569 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.053 47.953 25.880 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.717 45.194 28.053 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.141 45.532 26.377 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.462 45.616 26.889 1.00 0.00 LIG TER REMARK Energy: 3.0603 REMARK SimpleFitness: 3.0603 REMARK FullFitness: -2167.4731 REMARK InterFull: -24.7519 REMARK IntraFull: 30.6567 REMARK solvFull: -2475.15 REMARK surfFull: 301.772 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.15 REMARK deltaGcompsolvnonpol: 301.772 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47344 REMARK deltaGligsolvnonpol: 11.0521 REMARK deltaGvdw: -24.7519 REMARK deltaGelec: 0.0 REMARK deltaG: -6.619471 REMARK Cluster: 16 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 75.798 45.323 31.690 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.845 46.850 31.714 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.266 47.170 32.187 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.401 48.592 32.676 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.479 48.780 33.838 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.755 49.536 34.756 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.109 48.249 33.690 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.828 47.410 32.680 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.403 47.111 32.351 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.090 47.692 30.986 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.055 47.170 29.932 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.885 46.098 29.816 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.515 47.445 30.329 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.618 48.533 30.399 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.479 47.001 29.219 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.142 47.604 27.864 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.700 47.318 27.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.835 47.878 28.615 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.119 48.921 28.787 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.449 47.927 28.021 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.699 48.445 26.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.139 48.100 26.371 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.738 48.327 25.330 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.487 45.836 27.201 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.963 44.919 32.693 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.586 44.918 31.051 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.844 44.931 31.329 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.007 46.973 31.411 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.519 46.495 33.012 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.157 49.319 31.896 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.420 48.767 33.024 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.343 48.651 34.343 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.716 47.540 33.088 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.227 46.033 32.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.153 48.784 31.026 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.061 47.440 30.718 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.481 45.913 29.132 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.500 47.297 29.464 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.806 47.197 27.096 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 48.682 27.895 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 48.584 28.574 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.002 46.929 27.993 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.586 49.531 26.569 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.053 47.953 25.880 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.717 45.194 28.053 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.141 45.532 26.377 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.462 45.616 26.889 1.00 0.00 LIG TER REMARK Energy: 3.52 REMARK SimpleFitness: 3.52 REMARK FullFitness: -2167.2598 REMARK InterFull: -24.1832 REMARK IntraFull: 30.5915 REMARK solvFull: -2475.48 REMARK surfFull: 301.812 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.48 REMARK deltaGcompsolvnonpol: 301.812 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46585 REMARK deltaGligsolvnonpol: 11.0415 REMARK deltaGvdw: -24.1832 REMARK deltaGelec: 0.0 REMARK deltaG: -6.58155 REMARK Cluster: 16 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 75.603 45.177 31.533 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.694 46.699 31.643 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.105 46.950 32.180 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.269 48.336 32.759 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.302 48.499 33.890 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.550 49.218 34.847 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.927 48.016 33.664 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.659 47.237 32.603 1.00 0.00 LIG ATOM 7480 C8 LIG 1 73.238 46.996 32.216 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.985 47.649 30.872 1.00 0.00 LIG ATOM 7482 C10 LIG 1 73.970 47.148 29.827 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.779 46.086 29.663 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.422 47.374 30.282 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.541 48.454 30.412 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.417 46.972 29.182 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.127 47.630 27.842 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.693 47.374 27.440 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.802 47.910 28.534 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.097 48.940 28.755 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.435 47.999 27.902 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.730 48.548 26.513 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.174 48.199 26.308 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.806 48.452 25.293 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.471 45.906 27.074 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.747 44.713 32.512 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.389 44.784 30.883 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.644 44.831 31.143 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.868 46.774 31.420 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.311 46.222 32.973 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.086 49.114 32.012 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.278 48.450 33.158 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.148 48.404 34.308 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.541 47.412 32.951 1.00 0.00 LIG ATOM 7505 H13 LIG 1 73.031 45.925 32.163 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.077 48.736 30.965 1.00 0.00 LIG ATOM 7507 H15 LIG 1 71.959 47.438 30.560 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.417 45.889 29.048 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.432 47.251 29.472 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.809 47.247 27.079 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.310 48.704 27.923 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.757 48.653 28.453 1.00 0.00 LIG ATOM 7513 H21 LIG 1 71.975 47.009 27.836 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.623 49.636 26.491 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.103 48.076 25.752 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.670 45.234 27.911 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.143 45.620 26.259 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.452 45.708 26.729 1.00 0.00 LIG TER REMARK Energy: 4.33937 REMARK SimpleFitness: 4.33937 REMARK FullFitness: -2166.62 REMARK InterFull: -23.4597 REMARK IntraFull: 30.6125 REMARK solvFull: -2475.7 REMARK surfFull: 301.927 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.7 REMARK deltaGcompsolvnonpol: 301.927 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46441 REMARK deltaGligsolvnonpol: 11.0451 REMARK deltaGvdw: -23.4597 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5161195 REMARK Cluster: 16 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 75.296 45.011 31.305 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.406 46.522 31.510 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.787 46.717 32.145 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.942 48.067 32.809 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.907 48.194 33.885 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.102 48.862 34.888 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.541 47.748 33.549 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.326 47.029 32.436 1.00 0.00 LIG ATOM 7480 C8 LIG 1 72.927 46.835 31.955 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.767 47.574 30.642 1.00 0.00 LIG ATOM 7482 C10 LIG 1 73.802 47.112 29.628 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.597 46.067 29.389 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.230 47.276 30.175 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.370 48.344 30.371 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.273 46.902 29.110 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.076 47.642 27.795 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.660 47.455 27.301 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.726 47.953 28.377 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.034 48.959 28.675 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.399 48.119 27.679 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.783 48.740 26.344 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.225 48.359 26.193 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.920 48.659 25.234 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.417 46.018 26.835 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.371 44.486 32.259 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.115 44.641 30.684 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.358 44.707 30.836 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.589 46.568 31.421 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.931 45.945 32.909 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.820 48.886 32.095 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.928 48.137 33.275 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.731 48.115 34.166 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.193 47.218 32.673 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.710 45.773 31.822 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.877 48.651 30.806 1.00 0.00 LIG ATOM 7507 H15 LIG 1 71.757 47.407 30.260 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.248 45.829 28.914 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.279 47.130 29.469 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.789 47.279 27.049 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.287 48.703 27.946 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.709 48.759 28.233 1.00 0.00 LIG ATOM 7513 H21 LIG 1 71.918 47.148 27.530 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.711 49.831 26.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.184 48.338 25.523 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.570 45.292 27.635 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.112 45.766 26.028 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.407 45.868 26.443 1.00 0.00 LIG TER REMARK Energy: 4.33937 REMARK SimpleFitness: 4.33937 REMARK FullFitness: -2166.62 REMARK InterFull: -23.4597 REMARK IntraFull: 30.6125 REMARK solvFull: -2475.7 REMARK surfFull: 301.927 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.7 REMARK deltaGcompsolvnonpol: 301.927 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46441 REMARK deltaGligsolvnonpol: 11.0451 REMARK deltaGvdw: -23.4597 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5161195 REMARK Cluster: 16 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 75.296 45.011 31.305 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.406 46.522 31.510 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.787 46.717 32.145 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.942 48.067 32.809 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.907 48.194 33.885 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.102 48.862 34.888 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.541 47.748 33.549 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.326 47.029 32.436 1.00 0.00 LIG ATOM 7480 C8 LIG 1 72.927 46.835 31.955 1.00 0.00 LIG ATOM 7481 C9 LIG 1 72.767 47.574 30.642 1.00 0.00 LIG ATOM 7482 C10 LIG 1 73.802 47.112 29.628 1.00 0.00 LIG ATOM 7483 H1 LIG 1 73.597 46.067 29.389 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.230 47.276 30.175 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.370 48.344 30.371 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.273 46.902 29.110 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.076 47.642 27.795 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.660 47.455 27.301 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.726 47.953 28.377 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.034 48.959 28.675 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.399 48.119 27.679 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.783 48.740 26.344 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.225 48.359 26.193 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.920 48.659 25.234 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.417 46.018 26.835 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.371 44.486 32.259 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.115 44.641 30.684 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.358 44.707 30.836 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.589 46.568 31.421 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.931 45.945 32.909 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.820 48.886 32.095 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.928 48.137 33.275 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.731 48.115 34.166 1.00 0.00 LIG ATOM 7504 H12 LIG 1 72.193 47.218 32.673 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.710 45.773 31.822 1.00 0.00 LIG ATOM 7506 H14 LIG 1 72.877 48.651 30.806 1.00 0.00 LIG ATOM 7507 H15 LIG 1 71.757 47.407 30.260 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.248 45.829 28.914 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.279 47.130 29.469 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.789 47.279 27.049 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.287 48.703 27.946 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.709 48.759 28.233 1.00 0.00 LIG ATOM 7513 H21 LIG 1 71.918 47.148 27.530 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.711 49.831 26.385 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.184 48.338 25.523 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.570 45.292 27.635 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.112 45.766 26.028 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.407 45.868 26.443 1.00 0.00 LIG TER REMARK Energy: 2.11001 REMARK SimpleFitness: 2.11001 REMARK FullFitness: -2167.4004 REMARK InterFull: -33.9303 REMARK IntraFull: 30.8668 REMARK solvFull: -2465.22 REMARK surfFull: 300.883 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.22 REMARK deltaGcompsolvnonpol: 300.883 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44458 REMARK deltaGligsolvnonpol: 11.0874 REMARK deltaGvdw: -33.9303 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9692416 REMARK Cluster: 17 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 77.432 42.677 30.030 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.782 42.746 31.411 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.890 42.330 32.381 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.369 41.975 33.756 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.395 40.842 33.635 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.204 40.055 34.551 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.458 40.884 32.494 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.621 41.791 31.517 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.512 42.037 30.552 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.950 43.421 30.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.030 44.493 30.770 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.372 44.591 29.738 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.213 44.151 31.693 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.824 44.139 32.710 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.253 45.276 31.684 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.646 46.625 32.050 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.473 46.933 31.144 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.474 45.810 31.267 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.252 45.663 32.330 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.202 46.361 30.662 1.00 0.00 LIG ATOM 7492 C17 LIG 1 73.160 47.791 31.187 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.584 48.051 31.581 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.979 49.078 32.113 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.937 47.241 29.720 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.720 41.650 29.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.341 43.284 30.004 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.776 43.032 29.232 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.651 43.105 32.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.402 41.454 31.971 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.873 42.826 34.231 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.198 41.645 34.388 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.580 40.253 32.551 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.709 41.300 30.662 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.869 41.957 29.523 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.465 43.440 31.793 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.177 43.637 30.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.729 45.343 30.704 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.045 45.068 32.406 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.402 47.411 31.971 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 46.603 33.093 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.315 45.797 30.963 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.256 46.352 29.570 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.529 47.863 32.077 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.833 48.496 30.418 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.477 46.404 29.272 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.612 48.102 29.724 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.110 47.493 29.051 1.00 0.00 LIG TER REMARK Energy: 2.11001 REMARK SimpleFitness: 2.11001 REMARK FullFitness: -2167.4004 REMARK InterFull: -33.9303 REMARK IntraFull: 30.8668 REMARK solvFull: -2465.22 REMARK surfFull: 300.883 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.22 REMARK deltaGcompsolvnonpol: 300.883 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44458 REMARK deltaGligsolvnonpol: 11.0874 REMARK deltaGvdw: -33.9303 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9692416 REMARK Cluster: 17 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 77.432 42.677 30.030 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.782 42.746 31.411 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.890 42.330 32.381 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.369 41.975 33.756 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.395 40.842 33.635 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.204 40.055 34.551 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.458 40.884 32.494 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.621 41.791 31.517 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.512 42.037 30.552 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.950 43.421 30.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.030 44.493 30.770 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.372 44.591 29.738 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.213 44.151 31.693 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.824 44.139 32.710 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.253 45.276 31.684 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.646 46.625 32.050 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.473 46.933 31.144 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.474 45.810 31.267 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.252 45.663 32.330 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.202 46.361 30.662 1.00 0.00 LIG ATOM 7492 C17 LIG 1 73.160 47.791 31.187 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.584 48.051 31.581 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.979 49.078 32.113 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.937 47.241 29.720 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.720 41.650 29.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.341 43.284 30.004 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.776 43.032 29.232 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.651 43.105 32.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.402 41.454 31.971 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.873 42.826 34.231 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.198 41.645 34.388 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.580 40.253 32.551 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.709 41.300 30.662 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.869 41.957 29.523 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.465 43.440 31.793 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.177 43.637 30.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.729 45.343 30.704 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.045 45.068 32.406 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.402 47.411 31.971 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 46.603 33.093 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.315 45.797 30.963 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.256 46.352 29.570 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.529 47.863 32.077 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.833 48.496 30.418 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.477 46.404 29.272 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.612 48.102 29.724 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.110 47.493 29.051 1.00 0.00 LIG TER REMARK Energy: 2.11001 REMARK SimpleFitness: 2.11001 REMARK FullFitness: -2167.4004 REMARK InterFull: -33.9303 REMARK IntraFull: 30.8668 REMARK solvFull: -2465.22 REMARK surfFull: 300.883 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.22 REMARK deltaGcompsolvnonpol: 300.883 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44458 REMARK deltaGligsolvnonpol: 11.0874 REMARK deltaGvdw: -33.9303 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9692416 REMARK Cluster: 17 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 77.432 42.677 30.030 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.782 42.746 31.411 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.890 42.330 32.381 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.369 41.975 33.756 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.395 40.842 33.635 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.204 40.055 34.551 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.458 40.884 32.494 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.621 41.791 31.517 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.512 42.037 30.552 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.950 43.421 30.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.030 44.493 30.770 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.372 44.591 29.738 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.213 44.151 31.693 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.824 44.139 32.710 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.253 45.276 31.684 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.646 46.625 32.050 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.473 46.933 31.144 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.474 45.810 31.267 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.252 45.663 32.330 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.202 46.361 30.662 1.00 0.00 LIG ATOM 7492 C17 LIG 1 73.160 47.791 31.187 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.584 48.051 31.581 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.979 49.078 32.113 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.937 47.241 29.720 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.720 41.650 29.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.341 43.284 30.004 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.776 43.032 29.232 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.651 43.105 32.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.402 41.454 31.971 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.873 42.826 34.231 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.198 41.645 34.388 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.580 40.253 32.551 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.709 41.300 30.662 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.869 41.957 29.523 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.465 43.440 31.793 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.177 43.637 30.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.729 45.343 30.704 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.045 45.068 32.406 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.402 47.411 31.971 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 46.603 33.093 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.315 45.797 30.963 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.256 46.352 29.570 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.529 47.863 32.077 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.833 48.496 30.418 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.477 46.404 29.272 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.612 48.102 29.724 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.110 47.493 29.051 1.00 0.00 LIG TER REMARK Energy: 2.11001 REMARK SimpleFitness: 2.11001 REMARK FullFitness: -2167.4004 REMARK InterFull: -33.9303 REMARK IntraFull: 30.8668 REMARK solvFull: -2465.22 REMARK surfFull: 300.883 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.22 REMARK deltaGcompsolvnonpol: 300.883 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44458 REMARK deltaGligsolvnonpol: 11.0874 REMARK deltaGvdw: -33.9303 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9692416 REMARK Cluster: 17 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 77.432 42.677 30.030 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.782 42.746 31.411 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.890 42.330 32.381 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.369 41.975 33.756 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.395 40.842 33.635 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.204 40.055 34.551 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.458 40.884 32.494 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.621 41.791 31.517 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.512 42.037 30.552 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.950 43.421 30.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.030 44.493 30.770 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.372 44.591 29.738 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.213 44.151 31.693 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.824 44.139 32.710 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.253 45.276 31.684 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.646 46.625 32.050 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.473 46.933 31.144 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.474 45.810 31.267 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.252 45.663 32.330 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.202 46.361 30.662 1.00 0.00 LIG ATOM 7492 C17 LIG 1 73.160 47.791 31.187 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.584 48.051 31.581 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.979 49.078 32.113 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.937 47.241 29.720 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.720 41.650 29.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.341 43.284 30.004 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.776 43.032 29.232 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.651 43.105 32.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.402 41.454 31.971 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.873 42.826 34.231 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.198 41.645 34.388 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.580 40.253 32.551 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.709 41.300 30.662 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.869 41.957 29.523 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.465 43.440 31.793 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.177 43.637 30.070 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.729 45.343 30.704 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.045 45.068 32.406 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.402 47.411 31.971 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.316 46.603 33.093 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.315 45.797 30.963 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.256 46.352 29.570 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.529 47.863 32.077 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.833 48.496 30.418 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.477 46.404 29.272 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.612 48.102 29.724 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.110 47.493 29.051 1.00 0.00 LIG TER REMARK Energy: 2.39575 REMARK SimpleFitness: 2.39575 REMARK FullFitness: -2167.017 REMARK InterFull: -33.5959 REMARK IntraFull: 31.0659 REMARK solvFull: -2465.33 REMARK surfFull: 300.843 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2465.33 REMARK deltaGcompsolvnonpol: 300.843 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45528 REMARK deltaGligsolvnonpol: 11.0821 REMARK deltaGvdw: -33.5959 REMARK deltaGelec: 0.0 REMARK deltaG: -6.9469748 REMARK Cluster: 17 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 77.394 42.781 30.028 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.715 42.838 31.394 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.808 42.461 32.399 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.254 42.057 33.749 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.351 40.875 33.573 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.188 40.047 34.459 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.430 40.911 32.421 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.580 41.846 31.469 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.477 42.072 30.493 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.865 43.429 30.780 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.906 44.537 30.748 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.239 44.657 29.715 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.109 44.231 31.657 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.736 44.218 32.679 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.112 45.389 31.623 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.465 46.712 32.016 1.00 0.00 LIG ATOM 7488 C14 LIG 1 75.264 46.988 31.137 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.308 45.829 31.267 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.110 45.663 32.331 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.005 46.339 30.692 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.925 47.765 31.222 1.00 0.00 LIG ATOM 7493 C18 LIG 1 74.345 48.069 31.601 1.00 0.00 LIG ATOM 7494 O2 LIG 1 74.711 49.106 32.135 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.688 47.322 29.706 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.685 41.756 29.781 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.304 43.387 30.022 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.751 43.143 29.222 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.525 43.272 32.528 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.380 41.617 31.997 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.686 42.869 34.212 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.071 41.768 34.415 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.571 40.253 32.449 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.700 41.305 30.574 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.852 42.031 29.468 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.384 43.414 31.764 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.082 43.629 30.044 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.552 45.477 30.628 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.935 45.207 32.317 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.189 47.526 31.930 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.156 46.666 33.065 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.144 45.746 31.011 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.033 46.336 29.599 1.00 0.00 LIG ATOM 7514 H22 LIG 1 72.300 47.819 32.118 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.571 48.462 30.458 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.223 46.497 29.232 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.356 48.188 29.708 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.842 47.576 29.061 1.00 0.00 LIG TER REMARK Energy: 3.64866 REMARK SimpleFitness: 3.64866 REMARK FullFitness: -2164.7463 REMARK InterFull: -29.6678 REMARK IntraFull: 31.0095 REMARK solvFull: -2466.83 REMARK surfFull: 300.742 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.83 REMARK deltaGcompsolvnonpol: 300.742 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44955 REMARK deltaGligsolvnonpol: 11.0959 REMARK deltaGvdw: -29.6678 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6783857 REMARK Cluster: 17 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 77.334 43.308 29.814 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.677 43.272 31.192 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.844 43.165 32.176 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.419 42.733 33.564 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.724 41.406 33.485 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.708 40.628 34.428 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.809 41.194 32.348 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.771 42.075 31.336 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.641 42.019 30.366 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.764 43.230 30.604 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.553 44.527 30.513 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.847 44.675 29.472 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.795 44.516 31.419 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.432 44.460 32.443 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.529 45.858 31.334 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.617 47.030 31.685 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.381 47.012 30.811 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.699 45.679 30.996 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.548 45.513 32.070 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.318 45.866 30.416 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.926 47.251 30.909 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.245 47.886 31.242 1.00 0.00 LIG ATOM 7494 O2 LIG 1 73.371 49.014 31.696 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.720 47.380 29.366 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.845 42.363 29.604 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.086 44.100 29.767 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.619 43.484 29.007 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.397 44.104 32.239 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.556 42.426 31.793 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.746 43.462 34.022 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.303 42.617 34.197 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.094 40.384 32.431 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.040 41.112 30.494 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.009 42.008 29.338 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.304 43.162 31.594 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.952 43.231 29.872 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.938 46.000 30.331 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.375 45.878 32.023 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.153 47.975 31.563 1.00 0.00 LIG ATOM 7511 H19 LIG 1 75.329 46.960 32.739 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.610 45.106 30.759 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.347 45.837 29.323 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.326 47.187 31.820 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.403 47.817 30.135 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.416 46.672 28.912 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.190 48.368 29.334 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.836 47.429 28.723 1.00 0.00 LIG TER REMARK Energy: 3.64866 REMARK SimpleFitness: 3.64866 REMARK FullFitness: -2164.7463 REMARK InterFull: -29.6678 REMARK IntraFull: 31.0095 REMARK solvFull: -2466.83 REMARK surfFull: 300.742 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.83 REMARK deltaGcompsolvnonpol: 300.742 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44955 REMARK deltaGligsolvnonpol: 11.0959 REMARK deltaGvdw: -29.6678 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6783857 REMARK Cluster: 17 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 77.334 43.308 29.814 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.677 43.272 31.192 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.844 43.165 32.176 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.419 42.733 33.564 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.724 41.406 33.485 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.708 40.628 34.428 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.809 41.194 32.348 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.771 42.075 31.336 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.641 42.019 30.366 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.764 43.230 30.604 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.553 44.527 30.513 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.847 44.675 29.472 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.795 44.516 31.419 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.432 44.460 32.443 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.529 45.858 31.334 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.617 47.030 31.685 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.381 47.012 30.811 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.699 45.679 30.996 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.548 45.513 32.070 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.318 45.866 30.416 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.926 47.251 30.909 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.245 47.886 31.242 1.00 0.00 LIG ATOM 7494 O2 LIG 1 73.371 49.014 31.696 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.720 47.380 29.366 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.845 42.363 29.604 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.086 44.100 29.767 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.619 43.484 29.007 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.397 44.104 32.239 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.556 42.426 31.793 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.746 43.462 34.022 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.303 42.617 34.197 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.094 40.384 32.431 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.040 41.112 30.494 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.009 42.008 29.338 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.304 43.162 31.594 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.952 43.231 29.872 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.938 46.000 30.331 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.375 45.878 32.023 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.153 47.975 31.563 1.00 0.00 LIG ATOM 7511 H19 LIG 1 75.329 46.960 32.739 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.610 45.106 30.759 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.347 45.837 29.323 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.326 47.187 31.820 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.403 47.817 30.135 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.416 46.672 28.912 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.190 48.368 29.334 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.836 47.429 28.723 1.00 0.00 LIG TER REMARK Energy: 3.64866 REMARK SimpleFitness: 3.64866 REMARK FullFitness: -2164.7463 REMARK InterFull: -29.6678 REMARK IntraFull: 31.0095 REMARK solvFull: -2466.83 REMARK surfFull: 300.742 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.83 REMARK deltaGcompsolvnonpol: 300.742 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44955 REMARK deltaGligsolvnonpol: 11.0959 REMARK deltaGvdw: -29.6678 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6783857 REMARK Cluster: 17 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 77.334 43.308 29.814 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.677 43.272 31.192 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.844 43.165 32.176 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.419 42.733 33.564 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.724 41.406 33.485 1.00 0.00 LIG ATOM 7477 O1 LIG 1 76.708 40.628 34.428 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.809 41.194 32.348 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.771 42.075 31.336 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.641 42.019 30.366 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.764 43.230 30.604 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.553 44.527 30.513 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.847 44.675 29.472 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.795 44.516 31.419 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.432 44.460 32.443 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.529 45.858 31.334 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.617 47.030 31.685 1.00 0.00 LIG ATOM 7488 C14 LIG 1 74.381 47.012 30.811 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.699 45.679 30.996 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.548 45.513 32.070 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.318 45.866 30.416 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.926 47.251 30.909 1.00 0.00 LIG ATOM 7493 C18 LIG 1 73.245 47.886 31.242 1.00 0.00 LIG ATOM 7494 O2 LIG 1 73.371 49.014 31.696 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.720 47.380 29.366 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.845 42.363 29.604 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.086 44.100 29.767 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.619 43.484 29.007 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.397 44.104 32.239 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.556 42.426 31.793 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.746 43.462 34.022 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.303 42.617 34.197 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.094 40.384 32.431 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.040 41.112 30.494 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.009 42.008 29.338 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.304 43.162 31.594 1.00 0.00 LIG ATOM 7507 H15 LIG 1 72.952 43.231 29.872 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.938 46.000 30.331 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.375 45.878 32.023 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.153 47.975 31.563 1.00 0.00 LIG ATOM 7511 H19 LIG 1 75.329 46.960 32.739 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.610 45.106 30.759 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.347 45.837 29.323 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.326 47.187 31.820 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.403 47.817 30.135 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.416 46.672 28.912 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.190 48.368 29.334 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.836 47.429 28.723 1.00 0.00 LIG TER REMARK Energy: 2.2978 REMARK SimpleFitness: 2.2978 REMARK FullFitness: -2167.2502 REMARK InterFull: -27.6924 REMARK IntraFull: 30.5343 REMARK solvFull: -2472.11 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.11 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47385 REMARK deltaGligsolvnonpol: 11.0553 REMARK deltaGvdw: -27.6924 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688613 REMARK Cluster: 18 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 67.411 25.071 46.291 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.782 23.681 46.378 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.669 23.232 44.919 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.695 22.091 44.731 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.344 22.526 45.211 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.311 22.103 44.713 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.292 23.276 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.421 23.761 47.019 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.408 24.261 48.424 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.235 23.314 49.270 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.642 23.172 48.721 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.137 24.140 48.815 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.718 47.253 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.124 21.740 47.237 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.037 22.478 46.733 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.536 47.614 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.844 22.034 49.041 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.406 22.118 49.489 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.915 21.160 49.276 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.484 22.223 50.993 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.590 21.243 51.361 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.347 21.082 50.076 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.363 20.414 49.958 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.654 23.322 49.189 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.736 25.771 45.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.330 25.035 45.703 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.657 25.495 47.266 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.640 22.961 44.502 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.320 24.080 44.321 1.00 0.00 LIG ATOM 7501 H9 LIG 1 66.003 21.200 45.286 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.618 21.845 43.669 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.340 23.318 46.997 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.392 24.309 48.830 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.815 25.274 48.478 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.763 22.328 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.260 23.680 50.298 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.559 23.429 46.656 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.011 22.055 45.728 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.872 21.461 47.240 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.414 20.532 47.566 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.541 21.958 51.477 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.751 23.239 51.299 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.178 20.273 51.653 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.236 21.645 52.145 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.244 24.134 48.588 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.683 23.157 48.856 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.705 23.676 50.223 1.00 0.00 LIG TER REMARK Energy: 2.2978 REMARK SimpleFitness: 2.2978 REMARK FullFitness: -2167.2502 REMARK InterFull: -27.6924 REMARK IntraFull: 30.5343 REMARK solvFull: -2472.11 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.11 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47385 REMARK deltaGligsolvnonpol: 11.0553 REMARK deltaGvdw: -27.6924 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688613 REMARK Cluster: 18 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 67.411 25.071 46.291 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.782 23.681 46.378 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.669 23.232 44.919 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.695 22.091 44.731 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.344 22.526 45.211 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.311 22.103 44.713 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.292 23.276 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.421 23.761 47.019 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.408 24.261 48.424 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.235 23.314 49.270 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.642 23.172 48.721 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.137 24.140 48.815 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.718 47.253 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.124 21.740 47.237 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.037 22.478 46.733 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.536 47.614 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.844 22.034 49.041 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.406 22.118 49.489 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.915 21.160 49.276 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.484 22.223 50.993 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.590 21.243 51.361 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.347 21.082 50.076 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.363 20.414 49.958 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.654 23.322 49.189 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.736 25.771 45.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.330 25.035 45.703 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.657 25.495 47.266 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.640 22.961 44.502 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.320 24.080 44.321 1.00 0.00 LIG ATOM 7501 H9 LIG 1 66.003 21.200 45.286 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.618 21.845 43.669 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.340 23.318 46.997 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.392 24.309 48.830 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.815 25.274 48.478 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.763 22.328 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.260 23.680 50.298 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.559 23.429 46.656 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.011 22.055 45.728 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.872 21.461 47.240 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.414 20.532 47.566 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.541 21.958 51.477 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.751 23.239 51.299 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.178 20.273 51.653 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.236 21.645 52.145 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.244 24.134 48.588 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.683 23.157 48.856 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.705 23.676 50.223 1.00 0.00 LIG TER REMARK Energy: 2.2978 REMARK SimpleFitness: 2.2978 REMARK FullFitness: -2167.2502 REMARK InterFull: -27.6924 REMARK IntraFull: 30.5343 REMARK solvFull: -2472.11 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.11 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47385 REMARK deltaGligsolvnonpol: 11.0553 REMARK deltaGvdw: -27.6924 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688613 REMARK Cluster: 18 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 67.411 25.071 46.291 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.782 23.681 46.378 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.669 23.232 44.919 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.695 22.091 44.731 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.344 22.526 45.211 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.311 22.103 44.713 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.292 23.276 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.421 23.761 47.019 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.408 24.261 48.424 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.235 23.314 49.270 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.642 23.172 48.721 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.137 24.140 48.815 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.718 47.253 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.124 21.740 47.237 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.037 22.478 46.733 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.536 47.614 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.844 22.034 49.041 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.406 22.118 49.489 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.915 21.160 49.276 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.484 22.223 50.993 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.590 21.243 51.361 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.347 21.082 50.076 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.363 20.414 49.958 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.654 23.322 49.189 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.736 25.771 45.789 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.330 25.035 45.703 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.657 25.495 47.266 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.640 22.961 44.502 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.320 24.080 44.321 1.00 0.00 LIG ATOM 7501 H9 LIG 1 66.003 21.200 45.286 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.618 21.845 43.669 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.340 23.318 46.997 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.392 24.309 48.830 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.815 25.274 48.478 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.763 22.328 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.260 23.680 50.298 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.559 23.429 46.656 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.011 22.055 45.728 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.872 21.461 47.240 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.414 20.532 47.566 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.541 21.958 51.477 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.751 23.239 51.299 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.178 20.273 51.653 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.236 21.645 52.145 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.244 24.134 48.588 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.683 23.157 48.856 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.705 23.676 50.223 1.00 0.00 LIG TER REMARK Energy: 2.29432 REMARK SimpleFitness: 2.29432 REMARK FullFitness: -2167.2427 REMARK InterFull: -27.7164 REMARK IntraFull: 30.5358 REMARK solvFull: -2472.08 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.08 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47305 REMARK deltaGligsolvnonpol: 11.0566 REMARK deltaGvdw: -27.7164 REMARK deltaGelec: 0.0 REMARK deltaG: -6.689217 REMARK Cluster: 18 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 67.404 25.063 46.273 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.775 23.674 46.366 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.663 23.218 44.908 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.691 22.075 44.726 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.339 22.512 45.201 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.307 22.087 44.704 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.285 23.267 46.468 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.413 23.755 47.005 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.399 24.260 48.409 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.224 23.315 49.258 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.632 23.173 48.712 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.126 24.141 48.805 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.609 22.715 47.245 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.119 21.736 47.231 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.031 22.477 46.728 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.842 21.538 47.612 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.834 22.037 49.038 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.396 22.120 49.483 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.906 21.161 49.270 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.471 22.225 50.987 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.576 21.246 51.357 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.337 21.086 50.074 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.354 20.419 49.959 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.642 23.326 49.187 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.729 25.762 45.769 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.323 25.025 45.685 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.650 25.491 47.247 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.635 22.948 44.493 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.313 24.063 44.307 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.999 21.188 45.285 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.615 21.823 43.665 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.333 23.309 46.983 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.383 24.310 48.812 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.807 25.272 48.460 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.752 22.329 49.278 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.246 23.682 50.286 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.552 23.428 46.650 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.008 22.052 45.724 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.868 21.466 47.240 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.412 20.533 47.563 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.527 21.960 51.469 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.736 23.241 51.293 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.165 20.276 51.647 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.220 21.648 52.144 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.233 24.138 48.585 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.672 23.162 48.856 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.691 23.680 50.221 1.00 0.00 LIG TER REMARK Energy: 2.29432 REMARK SimpleFitness: 2.29432 REMARK FullFitness: -2167.2427 REMARK InterFull: -27.7164 REMARK IntraFull: 30.5358 REMARK solvFull: -2472.08 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.08 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47305 REMARK deltaGligsolvnonpol: 11.0566 REMARK deltaGvdw: -27.7164 REMARK deltaGelec: 0.0 REMARK deltaG: -6.689217 REMARK Cluster: 18 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 67.404 25.063 46.273 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.775 23.674 46.366 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.663 23.218 44.908 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.691 22.075 44.726 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.339 22.512 45.201 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.307 22.087 44.704 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.285 23.267 46.468 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.413 23.755 47.005 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.399 24.260 48.409 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.224 23.315 49.258 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.632 23.173 48.712 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.126 24.141 48.805 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.609 22.715 47.245 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.119 21.736 47.231 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.031 22.477 46.728 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.842 21.538 47.612 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.834 22.037 49.038 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.396 22.120 49.483 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.906 21.161 49.270 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.471 22.225 50.987 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.576 21.246 51.357 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.337 21.086 50.074 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.354 20.419 49.959 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.642 23.326 49.187 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.729 25.762 45.769 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.323 25.025 45.685 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.650 25.491 47.247 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.635 22.948 44.493 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.313 24.063 44.307 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.999 21.188 45.285 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.615 21.823 43.665 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.333 23.309 46.983 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.383 24.310 48.812 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.807 25.272 48.460 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.752 22.329 49.278 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.246 23.682 50.286 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.552 23.428 46.650 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.008 22.052 45.724 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.868 21.466 47.240 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.412 20.533 47.563 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.527 21.960 51.469 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.736 23.241 51.293 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.165 20.276 51.647 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.220 21.648 52.144 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.233 24.138 48.585 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.672 23.162 48.856 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.691 23.680 50.221 1.00 0.00 LIG TER REMARK Energy: 2.29139 REMARK SimpleFitness: 2.29139 REMARK FullFitness: -2167.2312 REMARK InterFull: -27.7149 REMARK IntraFull: 30.5356 REMARK solvFull: -2472.07 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.07 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4738 REMARK deltaGligsolvnonpol: 11.0532 REMARK deltaGvdw: -27.7149 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688095 REMARK Cluster: 18 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 67.415 25.052 46.261 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.781 23.665 46.366 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.660 23.201 44.912 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.680 22.063 44.740 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.333 22.512 45.218 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.296 22.090 44.727 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.289 23.274 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.422 23.757 47.011 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.416 24.269 48.412 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.241 23.325 49.262 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.646 23.176 48.711 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.143 24.143 48.796 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.710 47.247 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.123 21.732 47.241 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.036 22.465 46.727 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.528 47.613 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.847 22.036 49.037 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.411 22.126 49.487 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.918 21.168 49.283 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.492 22.243 50.990 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.597 21.266 51.363 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.350 21.091 50.078 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.365 20.420 49.963 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.660 23.323 49.173 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.738 25.750 45.759 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.329 25.007 45.666 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.670 25.483 47.231 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.629 22.920 44.494 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.314 24.044 44.306 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.984 21.177 45.303 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.599 21.806 43.680 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.339 23.325 46.999 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.402 24.325 48.820 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.829 25.280 48.456 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.766 22.340 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.268 23.696 50.288 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.560 23.414 46.642 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.008 22.034 45.725 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.871 21.449 47.238 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.412 20.524 47.574 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.550 21.984 51.478 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.761 23.262 51.287 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.185 20.299 51.665 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.247 21.674 52.142 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.250 24.133 48.568 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.688 23.155 48.838 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.716 23.684 50.204 1.00 0.00 LIG TER REMARK Energy: 2.29139 REMARK SimpleFitness: 2.29139 REMARK FullFitness: -2167.2312 REMARK InterFull: -27.7149 REMARK IntraFull: 30.5356 REMARK solvFull: -2472.07 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.07 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4738 REMARK deltaGligsolvnonpol: 11.0532 REMARK deltaGvdw: -27.7149 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688095 REMARK Cluster: 18 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 67.415 25.052 46.261 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.781 23.665 46.366 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.660 23.201 44.912 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.680 22.063 44.740 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.333 22.512 45.218 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.296 22.090 44.727 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.289 23.274 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.422 23.757 47.011 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.416 24.269 48.412 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.241 23.325 49.262 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.646 23.176 48.711 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.143 24.143 48.796 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.710 47.247 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.123 21.732 47.241 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.036 22.465 46.727 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.528 47.613 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.847 22.036 49.037 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.411 22.126 49.487 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.918 21.168 49.283 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.492 22.243 50.990 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.597 21.266 51.363 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.350 21.091 50.078 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.365 20.420 49.963 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.660 23.323 49.173 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.738 25.750 45.759 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.329 25.007 45.666 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.670 25.483 47.231 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.629 22.920 44.494 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.314 24.044 44.306 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.984 21.177 45.303 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.599 21.806 43.680 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.339 23.325 46.999 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.402 24.325 48.820 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.829 25.280 48.456 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.766 22.340 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.268 23.696 50.288 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.560 23.414 46.642 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.008 22.034 45.725 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.871 21.449 47.238 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.412 20.524 47.574 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.550 21.984 51.478 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.761 23.262 51.287 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.185 20.299 51.665 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.247 21.674 52.142 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.250 24.133 48.568 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.688 23.155 48.838 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.716 23.684 50.204 1.00 0.00 LIG TER REMARK Energy: 2.29139 REMARK SimpleFitness: 2.29139 REMARK FullFitness: -2167.2312 REMARK InterFull: -27.7149 REMARK IntraFull: 30.5356 REMARK solvFull: -2472.07 REMARK surfFull: 302.018 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.07 REMARK deltaGcompsolvnonpol: 302.018 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4738 REMARK deltaGligsolvnonpol: 11.0532 REMARK deltaGvdw: -27.7149 REMARK deltaGelec: 0.0 REMARK deltaG: -6.688095 REMARK Cluster: 18 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 67.415 25.052 46.261 1.00 0.00 LIG ATOM 7473 C2 LIG 1 66.781 23.665 46.366 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.660 23.201 44.912 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.680 22.063 44.740 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.333 22.512 45.218 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.296 22.090 44.727 1.00 0.00 LIG ATOM 7478 C6 LIG 1 64.289 23.274 46.481 1.00 0.00 LIG ATOM 7479 C7 LIG 1 65.422 23.757 47.011 1.00 0.00 LIG ATOM 7480 C8 LIG 1 65.416 24.269 48.412 1.00 0.00 LIG ATOM 7481 C9 LIG 1 66.241 23.325 49.262 1.00 0.00 LIG ATOM 7482 C10 LIG 1 67.646 23.176 48.711 1.00 0.00 LIG ATOM 7483 H1 LIG 1 68.143 24.143 48.796 1.00 0.00 LIG ATOM 7484 C11 LIG 1 67.616 22.710 47.247 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.123 21.732 47.241 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.036 22.465 46.727 1.00 0.00 LIG ATOM 7487 C13 LIG 1 69.847 21.528 47.613 1.00 0.00 LIG ATOM 7488 C14 LIG 1 69.847 22.036 49.037 1.00 0.00 LIG ATOM 7489 C15 LIG 1 68.411 22.126 49.487 1.00 0.00 LIG ATOM 7490 H3 LIG 1 67.918 21.168 49.283 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.492 22.243 50.990 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.597 21.266 51.363 1.00 0.00 LIG ATOM 7493 C18 LIG 1 70.350 21.091 50.078 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.365 20.420 49.963 1.00 0.00 LIG ATOM 7495 C19 LIG 1 70.660 23.323 49.173 1.00 0.00 LIG ATOM 7496 H4 LIG 1 66.738 25.750 45.759 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.329 25.007 45.666 1.00 0.00 LIG ATOM 7498 H6 LIG 1 67.670 25.483 47.231 1.00 0.00 LIG ATOM 7499 H7 LIG 1 67.629 22.920 44.494 1.00 0.00 LIG ATOM 7500 H8 LIG 1 66.314 24.044 44.306 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.984 21.177 45.303 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.599 21.806 43.680 1.00 0.00 LIG ATOM 7503 H11 LIG 1 63.339 23.325 46.999 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.402 24.325 48.820 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.829 25.280 48.456 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.766 22.340 49.289 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.268 23.696 50.288 1.00 0.00 LIG ATOM 7508 H16 LIG 1 69.560 23.414 46.642 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.008 22.034 45.725 1.00 0.00 LIG ATOM 7510 H18 LIG 1 70.871 21.449 47.238 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.412 20.524 47.574 1.00 0.00 LIG ATOM 7512 H20 LIG 1 67.550 21.984 51.478 1.00 0.00 LIG ATOM 7513 H21 LIG 1 68.761 23.262 51.287 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.185 20.299 51.665 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.247 21.674 52.142 1.00 0.00 LIG ATOM 7516 H24 LIG 1 70.250 24.133 48.568 1.00 0.00 LIG ATOM 7517 H25 LIG 1 71.688 23.155 48.838 1.00 0.00 LIG ATOM 7518 H26 LIG 1 70.716 23.684 50.204 1.00 0.00 LIG TER REMARK Energy: 3.8324 REMARK SimpleFitness: 3.8324 REMARK FullFitness: -2165.3196 REMARK InterFull: -23.8511 REMARK IntraFull: 28.2996 REMARK solvFull: -2472.01 REMARK surfFull: 302.242 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.01 REMARK deltaGcompsolvnonpol: 302.242 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48403 REMARK deltaGligsolvnonpol: 10.723 REMARK deltaGvdw: -23.8511 REMARK deltaGelec: 0.0 REMARK deltaG: -6.265851 REMARK Cluster: 18 REMARK ClusterRank: 8 ATOM 7472 C1 LIG 1 68.022 24.398 46.884 1.00 0.00 LIG ATOM 7473 C2 LIG 1 67.499 23.016 47.257 1.00 0.00 LIG ATOM 7474 C3 LIG 1 67.076 22.314 45.969 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.823 22.905 45.359 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.703 22.854 46.349 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.533 22.851 45.996 1.00 0.00 LIG ATOM 7478 C6 LIG 1 65.035 23.079 47.769 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.311 23.183 48.166 1.00 0.00 LIG ATOM 7480 C8 LIG 1 66.615 23.532 49.583 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.602 22.565 50.188 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.879 22.595 49.382 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.273 23.613 49.399 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.582 22.156 47.947 1.00 0.00 LIG ATOM 7485 H2 LIG 1 68.186 21.138 48.014 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.876 22.058 47.136 1.00 0.00 LIG ATOM 7487 C13 LIG 1 70.940 21.190 47.791 1.00 0.00 LIG ATOM 7488 C14 LIG 1 71.202 21.683 49.196 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.893 21.620 49.943 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.465 20.618 49.815 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.286 21.722 51.399 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.529 20.848 51.490 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.008 20.780 50.070 1.00 0.00 LIG ATOM 7494 O2 LIG 1 73.039 20.226 49.720 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.896 23.047 49.200 1.00 0.00 LIG ATOM 7496 H4 LIG 1 67.216 25.087 46.615 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.581 24.847 47.705 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.689 24.333 46.021 1.00 0.00 LIG ATOM 7499 H7 LIG 1 66.904 21.252 46.178 1.00 0.00 LIG ATOM 7500 H8 LIG 1 67.876 22.372 45.226 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.532 22.316 44.486 1.00 0.00 LIG ATOM 7502 H10 LIG 1 65.974 23.943 45.050 1.00 0.00 LIG ATOM 7503 H11 LIG 1 64.208 23.221 48.451 1.00 0.00 LIG ATOM 7504 H12 LIG 1 65.711 23.552 50.200 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.043 24.537 49.609 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.189 21.552 50.201 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.801 22.859 51.222 1.00 0.00 LIG ATOM 7508 H16 LIG 1 70.296 23.050 46.981 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.662 21.656 46.148 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.861 21.214 47.203 1.00 0.00 LIG ATOM 7511 H19 LIG 1 70.601 20.150 47.813 1.00 0.00 LIG ATOM 7512 H20 LIG 1 69.499 21.372 52.072 1.00 0.00 LIG ATOM 7513 H21 LIG 1 70.523 22.757 51.664 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.281 19.838 51.826 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.289 21.297 52.135 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.282 23.824 48.742 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.830 22.991 48.634 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.152 23.386 50.209 1.00 0.00 LIG TER REMARK Energy: 5.97139 REMARK SimpleFitness: 5.97139 REMARK FullFitness: -2163.5283 REMARK InterFull: -22.0291 REMARK IntraFull: 28.3489 REMARK solvFull: -2472.33 REMARK surfFull: 302.482 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.33 REMARK deltaGcompsolvnonpol: 302.482 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48223 REMARK deltaGligsolvnonpol: 10.7433 REMARK deltaGvdw: -22.0291 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0924053 REMARK Cluster: 18 REMARK ClusterRank: 9 ATOM 7472 C1 LIG 1 68.185 24.173 47.091 1.00 0.00 LIG ATOM 7473 C2 LIG 1 67.430 22.886 47.395 1.00 0.00 LIG ATOM 7474 C3 LIG 1 66.921 22.324 46.070 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.768 23.123 45.497 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.646 23.152 46.488 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.478 23.251 46.144 1.00 0.00 LIG ATOM 7478 C6 LIG 1 65.001 23.312 47.909 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.275 23.213 48.304 1.00 0.00 LIG ATOM 7480 C8 LIG 1 66.619 23.463 49.731 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.438 22.336 50.303 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.707 22.200 49.501 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.238 23.152 49.533 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.341 21.832 48.063 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.766 20.903 48.125 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.585 21.501 47.233 1.00 0.00 LIG ATOM 7487 C13 LIG 1 70.518 20.502 47.903 1.00 0.00 LIG ATOM 7488 C14 LIG 1 70.867 20.976 49.292 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.573 21.092 50.054 1.00 0.00 LIG ATOM 7490 H3 LIG 1 69.007 20.160 49.932 1.00 0.00 LIG ATOM 7491 C16 LIG 1 69.989 21.151 51.506 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.123 20.138 51.595 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.564 19.989 50.169 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.506 19.299 49.811 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.728 22.240 49.262 1.00 0.00 LIG ATOM 7496 H4 LIG 1 67.511 24.993 46.825 1.00 0.00 LIG ATOM 7497 H5 LIG 1 68.783 24.502 47.943 1.00 0.00 LIG ATOM 7498 H6 LIG 1 68.860 24.026 46.246 1.00 0.00 LIG ATOM 7499 H7 LIG 1 66.589 21.293 46.224 1.00 0.00 LIG ATOM 7500 H8 LIG 1 67.728 22.299 45.333 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.410 22.640 44.584 1.00 0.00 LIG ATOM 7502 H10 LIG 1 66.054 24.152 45.261 1.00 0.00 LIG ATOM 7503 H11 LIG 1 64.204 23.562 48.598 1.00 0.00 LIG ATOM 7504 H12 LIG 1 65.725 23.601 50.346 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.197 24.388 49.793 1.00 0.00 LIG ATOM 7506 H14 LIG 1 66.872 21.399 50.277 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.670 22.561 51.346 1.00 0.00 LIG ATOM 7508 H16 LIG 1 70.147 22.408 47.004 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.274 21.074 46.281 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.425 20.373 47.308 1.00 0.00 LIG ATOM 7511 H19 LIG 1 70.026 19.526 47.957 1.00 0.00 LIG ATOM 7512 H20 LIG 1 69.168 20.900 52.182 1.00 0.00 LIG ATOM 7513 H21 LIG 1 70.345 22.152 51.766 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.766 19.170 51.955 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.943 20.505 52.217 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.235 23.068 48.748 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.666 22.041 48.734 1.00 0.00 LIG ATOM 7518 H26 LIG 1 71.992 22.590 50.264 1.00 0.00 LIG TER REMARK Energy: 6.96323 REMARK SimpleFitness: 6.96323 REMARK FullFitness: -2162.766 REMARK InterFull: -21.0119 REMARK IntraFull: 28.0765 REMARK solvFull: -2472.65 REMARK surfFull: 302.819 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.65 REMARK deltaGcompsolvnonpol: 302.819 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48186 REMARK deltaGligsolvnonpol: 10.7327 REMARK deltaGvdw: -21.0119 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9828906 REMARK Cluster: 18 REMARK ClusterRank: 10 ATOM 7472 C1 LIG 1 68.479 23.881 47.197 1.00 0.00 LIG ATOM 7473 C2 LIG 1 67.609 22.676 47.534 1.00 0.00 LIG ATOM 7474 C3 LIG 1 67.009 22.155 46.230 1.00 0.00 LIG ATOM 7475 C4 LIG 1 65.918 23.049 45.680 1.00 0.00 LIG ATOM 7476 C5 LIG 1 64.836 23.207 46.701 1.00 0.00 LIG ATOM 7477 O1 LIG 1 63.679 23.438 46.382 1.00 0.00 LIG ATOM 7478 C6 LIG 1 65.245 23.335 48.111 1.00 0.00 LIG ATOM 7479 C7 LIG 1 66.520 23.122 48.472 1.00 0.00 LIG ATOM 7480 C8 LIG 1 66.929 23.353 49.887 1.00 0.00 LIG ATOM 7481 C9 LIG 1 67.669 22.167 50.453 1.00 0.00 LIG ATOM 7482 C10 LIG 1 68.884 21.878 49.605 1.00 0.00 LIG ATOM 7483 H1 LIG 1 69.528 22.760 49.611 1.00 0.00 LIG ATOM 7484 C11 LIG 1 68.431 21.541 48.184 1.00 0.00 LIG ATOM 7485 H2 LIG 1 67.766 20.676 48.274 1.00 0.00 LIG ATOM 7486 C12 LIG 1 69.609 21.075 47.321 1.00 0.00 LIG ATOM 7487 C13 LIG 1 70.429 19.964 47.960 1.00 0.00 LIG ATOM 7488 C14 LIG 1 70.872 20.386 49.342 1.00 0.00 LIG ATOM 7489 C15 LIG 1 69.626 20.674 50.140 1.00 0.00 LIG ATOM 7490 H3 LIG 1 68.944 19.820 50.043 1.00 0.00 LIG ATOM 7491 C16 LIG 1 70.086 20.680 51.580 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.057 19.511 51.644 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.449 19.312 50.208 1.00 0.00 LIG ATOM 7494 O2 LIG 1 72.270 18.491 49.831 1.00 0.00 LIG ATOM 7495 C19 LIG 1 71.894 21.524 49.286 1.00 0.00 LIG ATOM 7496 H4 LIG 1 67.879 24.749 46.904 1.00 0.00 LIG ATOM 7497 H5 LIG 1 69.105 24.185 48.039 1.00 0.00 LIG ATOM 7498 H6 LIG 1 69.137 23.650 46.356 1.00 0.00 LIG ATOM 7499 H7 LIG 1 66.599 21.153 46.396 1.00 0.00 LIG ATOM 7500 H8 LIG 1 67.788 22.066 45.471 1.00 0.00 LIG ATOM 7501 H9 LIG 1 65.483 22.587 44.789 1.00 0.00 LIG ATOM 7502 H10 LIG 1 66.298 24.039 45.416 1.00 0.00 LIG ATOM 7503 H11 LIG 1 64.495 23.659 48.820 1.00 0.00 LIG ATOM 7504 H12 LIG 1 66.063 23.563 50.523 1.00 0.00 LIG ATOM 7505 H13 LIG 1 67.579 24.231 49.930 1.00 0.00 LIG ATOM 7506 H14 LIG 1 67.016 21.289 50.478 1.00 0.00 LIG ATOM 7507 H15 LIG 1 67.964 22.390 51.482 1.00 0.00 LIG ATOM 7508 H16 LIG 1 70.269 21.912 47.084 1.00 0.00 LIG ATOM 7509 H17 LIG 1 69.236 20.696 46.371 1.00 0.00 LIG ATOM 7510 H18 LIG 1 71.296 19.730 47.335 1.00 0.00 LIG ATOM 7511 H19 LIG 1 69.822 19.056 48.022 1.00 0.00 LIG ATOM 7512 H20 LIG 1 69.260 20.554 52.285 1.00 0.00 LIG ATOM 7513 H21 LIG 1 70.596 21.617 51.819 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.560 18.605 52.002 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.931 19.744 52.258 1.00 0.00 LIG ATOM 7516 H24 LIG 1 71.499 22.417 48.798 1.00 0.00 LIG ATOM 7517 H25 LIG 1 72.774 21.204 48.719 1.00 0.00 LIG ATOM 7518 H26 LIG 1 72.246 21.822 50.278 1.00 0.00 LIG TER REMARK Energy: -1.1967 REMARK SimpleFitness: -1.1967 REMARK FullFitness: -2166.923 REMARK InterFull: -29.9284 REMARK IntraFull: 29.6772 REMARK solvFull: -2467.46 REMARK surfFull: 300.788 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.46 REMARK deltaGcompsolvnonpol: 300.788 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.468 REMARK deltaGligsolvnonpol: 10.7892 REMARK deltaGvdw: -29.9284 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7070932 REMARK Cluster: 19 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 77.720 44.025 30.826 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.782 44.004 32.027 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.386 43.099 33.103 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.269 41.629 32.774 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.827 41.276 32.585 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.408 40.156 32.835 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.988 42.242 31.846 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.447 43.473 31.570 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.622 44.410 30.747 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.405 45.724 31.462 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.729 46.355 31.840 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.240 46.638 30.918 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.609 45.402 32.655 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.097 45.252 33.604 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.923 46.089 33.039 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.688 47.387 33.799 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.800 48.301 32.987 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.513 47.552 32.747 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.166 47.152 33.707 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.508 48.616 32.387 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.816 49.706 33.405 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.268 49.489 33.715 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.971 50.274 34.332 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.499 48.831 31.732 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.682 43.084 30.267 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.752 44.153 31.149 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.476 44.835 30.134 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.883 43.286 34.057 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.441 43.337 33.252 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.657 41.037 33.607 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.820 41.370 31.866 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.015 41.901 31.514 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.648 43.976 30.500 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.133 44.599 29.799 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.794 45.573 32.355 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.848 46.398 30.807 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.495 46.307 32.138 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.541 45.440 33.662 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.635 47.877 34.023 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.216 47.163 34.761 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.474 48.268 32.471 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.673 48.973 31.367 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.243 49.559 34.324 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.644 50.704 32.999 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.854 49.495 31.148 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.830 48.031 31.066 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.385 49.409 32.009 1.00 0.00 LIG TER REMARK Energy: -1.00967 REMARK SimpleFitness: -1.00967 REMARK FullFitness: -2166.8965 REMARK InterFull: -30.3982 REMARK IntraFull: 29.9157 REMARK solvFull: -2467.2 REMARK surfFull: 300.786 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.2 REMARK deltaGcompsolvnonpol: 300.786 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4674 REMARK deltaGligsolvnonpol: 10.7822 REMARK deltaGvdw: -30.3982 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7351856 REMARK Cluster: 19 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 77.885 43.823 31.014 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.893 43.832 32.170 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.442 42.952 33.296 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.353 41.474 32.989 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.926 41.106 32.728 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.505 39.982 32.961 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.114 42.060 31.943 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.582 43.288 31.664 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.800 44.202 30.776 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.555 45.542 31.433 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.855 46.182 31.876 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.419 46.456 30.982 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.692 45.245 32.754 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.138 45.117 33.681 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.980 45.941 33.198 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.703 47.244 33.934 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.850 48.144 33.067 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.582 47.389 32.755 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.175 46.995 33.695 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.598 48.449 32.324 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.839 49.548 33.352 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.266 49.329 33.759 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.926 50.111 34.428 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.613 48.676 31.852 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.877 42.867 30.482 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.899 43.965 31.382 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.670 44.611 30.288 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.880 43.152 34.214 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.485 43.200 33.502 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.699 40.902 33.854 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.955 41.202 32.118 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.160 41.708 31.570 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.836 43.763 30.499 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.353 44.357 29.846 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.886 45.424 32.287 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.044 46.198 30.723 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.586 46.160 32.323 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.574 45.302 33.854 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.638 47.740 34.197 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.185 47.027 34.873 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.562 48.098 32.344 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.824 48.802 31.315 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.205 49.411 34.232 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.697 50.543 32.929 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.991 49.315 31.218 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.007 47.876 31.222 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.464 49.282 32.176 1.00 0.00 LIG TER REMARK Energy: -0.459897 REMARK SimpleFitness: -0.459897 REMARK FullFitness: -2166.7312 REMARK InterFull: -30.4973 REMARK IntraFull: 30.9812 REMARK solvFull: -2468.3 REMARK surfFull: 301.085 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.3 REMARK deltaGcompsolvnonpol: 301.085 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45867 REMARK deltaGligsolvnonpol: 11.0706 REMARK deltaGvdw: -30.4973 REMARK deltaGelec: 0.0 REMARK deltaG: -6.81142 REMARK Cluster: 19 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 77.391 44.562 30.093 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.735 44.175 31.418 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.659 43.101 31.996 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.011 42.308 33.107 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.795 41.629 32.556 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.407 40.558 32.998 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.929 42.427 31.660 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.355 43.613 31.193 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.391 44.548 30.539 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.233 45.792 31.396 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.575 46.421 31.744 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.985 46.841 30.825 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.553 45.395 32.343 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.106 45.044 33.274 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.863 46.059 32.771 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.646 47.245 33.694 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.716 48.229 33.029 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.413 47.509 32.785 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.110 47.010 33.714 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.405 48.610 32.564 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.794 49.650 33.606 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.230 49.332 33.900 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.972 50.021 34.584 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.354 48.891 31.804 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.409 43.708 29.409 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.426 44.871 30.252 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.878 45.379 29.580 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.597 43.529 32.347 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.934 42.408 31.194 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.721 42.944 33.948 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.702 41.538 33.461 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.917 42.074 31.505 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.408 44.084 30.404 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.743 44.822 29.542 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.701 45.539 32.316 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.609 46.515 30.864 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.415 46.387 31.890 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.500 45.346 33.299 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.597 47.721 33.936 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.215 46.899 34.638 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.375 48.270 32.698 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.501 49.020 31.555 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.215 49.528 34.525 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.694 50.663 33.213 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.625 48.172 31.030 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.270 49.414 32.096 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.697 49.633 31.341 1.00 0.00 LIG TER REMARK Energy: -0.455568 REMARK SimpleFitness: -0.455568 REMARK FullFitness: -2166.7217 REMARK InterFull: -30.4017 REMARK IntraFull: 30.949 REMARK solvFull: -2468.36 REMARK surfFull: 301.091 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.36 REMARK deltaGcompsolvnonpol: 301.091 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45964 REMARK deltaGligsolvnonpol: 11.0681 REMARK deltaGvdw: -30.4017 REMARK deltaGelec: 0.0 REMARK deltaG: -6.805187 REMARK Cluster: 19 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 77.390 44.554 30.073 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.732 44.160 31.395 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.654 43.082 31.967 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.004 42.282 33.072 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.787 41.609 32.516 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.399 40.534 32.948 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.923 42.414 31.626 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.351 43.601 31.166 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.389 44.542 30.516 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.232 45.781 31.380 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.575 46.406 31.731 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.986 46.830 30.815 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.550 45.375 32.327 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.101 45.019 33.255 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.860 46.035 32.762 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.643 47.217 33.690 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.716 48.206 33.028 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.412 47.490 32.777 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.105 46.988 33.702 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.408 48.595 32.556 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.796 49.631 33.603 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.229 49.305 33.904 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.969 49.986 34.598 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.359 48.874 31.809 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.408 43.704 29.384 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.426 44.861 30.234 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.879 45.374 29.564 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.593 43.506 32.322 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.929 42.393 31.161 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.715 42.913 33.917 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.694 41.508 33.420 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.910 42.063 31.469 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.406 44.079 30.377 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.743 44.820 29.521 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.700 45.523 32.298 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.609 46.508 30.852 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.414 46.367 31.883 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.495 45.318 33.286 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.595 47.690 33.936 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.209 46.866 34.632 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.376 48.259 32.685 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.509 49.009 31.549 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.212 49.509 34.518 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.703 50.646 33.212 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.631 48.158 31.031 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.275 49.393 32.106 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.705 49.620 31.347 1.00 0.00 LIG TER REMARK Energy: -0.463296 REMARK SimpleFitness: -0.463296 REMARK FullFitness: -2166.721 REMARK InterFull: -30.5552 REMARK IntraFull: 30.9441 REMARK solvFull: -2468.19 REMARK surfFull: 301.08 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.19 REMARK deltaGcompsolvnonpol: 301.08 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45862 REMARK deltaGligsolvnonpol: 11.0668 REMARK deltaGvdw: -30.5552 REMARK deltaGelec: 0.0 REMARK deltaG: -6.810276 REMARK Cluster: 19 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 77.386 44.552 30.074 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.732 44.166 31.401 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.662 43.100 31.983 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.018 42.304 33.094 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.805 41.617 32.544 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.423 40.544 32.987 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.935 42.409 31.648 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.355 43.596 31.178 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.385 44.523 30.521 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.220 45.769 31.374 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.559 46.407 31.717 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.966 46.825 30.796 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.543 45.390 32.321 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.099 45.040 33.254 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.850 46.064 32.746 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.626 47.256 33.661 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.689 48.230 32.991 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.391 47.499 32.753 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.092 47.003 33.685 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.374 48.592 32.527 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.755 49.637 33.568 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.195 49.335 33.856 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.932 50.033 34.537 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.323 48.889 31.763 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.408 43.696 29.393 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.420 44.866 30.231 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.869 45.364 29.559 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.597 43.535 32.334 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.943 42.406 31.182 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.725 42.939 33.934 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.713 41.537 33.447 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.925 42.050 31.495 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.406 44.052 30.388 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.736 44.795 29.523 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.692 45.515 32.296 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.591 46.486 30.840 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.401 46.390 31.863 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.490 45.358 33.278 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.575 47.740 33.897 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.200 46.914 34.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.346 48.246 32.661 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.469 49.002 31.518 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.181 49.506 34.489 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.640 50.649 33.177 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.601 48.166 30.994 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.234 49.421 32.052 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.661 49.622 31.294 1.00 0.00 LIG TER REMARK Energy: 0.319406 REMARK SimpleFitness: 0.319406 REMARK FullFitness: -2166.2532 REMARK InterFull: -30.7044 REMARK IntraFull: 30.4203 REMARK solvFull: -2466.81 REMARK surfFull: 300.841 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2466.81 REMARK deltaGcompsolvnonpol: 300.841 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46446 REMARK deltaGligsolvnonpol: 10.8018 REMARK deltaGvdw: -30.7044 REMARK deltaGelec: 0.0 REMARK deltaG: -6.737123 REMARK Cluster: 19 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 78.140 43.379 31.186 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.117 43.384 32.315 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.655 42.538 33.471 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.534 41.052 33.227 1.00 0.00 LIG ATOM 7476 C5 LIG 1 76.094 40.712 33.011 1.00 0.00 LIG ATOM 7477 O1 LIG 1 75.638 39.627 33.340 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.318 41.622 32.143 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.824 42.815 31.789 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.104 43.670 30.797 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.835 45.054 31.342 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.089 45.710 31.895 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.732 45.978 31.053 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.852 44.799 32.864 1.00 0.00 LIG ATOM 7485 H2 LIG 1 76.223 44.666 33.734 1.00 0.00 LIG ATOM 7486 C12 LIG 1 78.065 45.517 33.455 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.695 46.829 34.130 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.924 47.703 33.164 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.712 46.929 32.715 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.198 46.550 33.607 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.780 47.969 32.140 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.890 49.103 33.150 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.238 48.883 33.771 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.773 49.654 34.555 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.810 48.227 32.033 1.00 0.00 LIG ATOM 7496 H4 LIG 1 78.206 42.398 30.705 1.00 0.00 LIG ATOM 7497 H5 LIG 1 79.131 43.610 31.569 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.905 44.114 30.412 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.103 42.787 34.383 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.702 42.776 33.664 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.884 40.502 34.105 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.109 40.735 32.354 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.370 41.258 31.766 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.153 43.219 30.496 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.706 43.756 29.889 1.00 0.00 LIG ATOM 7506 H14 LIG 1 74.068 44.999 32.115 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.419 45.674 30.543 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.766 45.729 32.661 1.00 0.00 LIG ATOM 7509 H17 LIG 1 78.584 44.894 34.187 1.00 0.00 LIG ATOM 7510 H18 LIG 1 78.596 47.344 34.475 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.089 46.621 35.017 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.751 47.612 32.048 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.120 48.294 31.153 1.00 0.00 LIG ATOM 7514 H22 LIG 1 74.128 49.010 33.928 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.833 50.082 32.672 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.257 48.843 31.319 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.288 47.421 31.472 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.604 48.856 32.443 1.00 0.00 LIG TER REMARK Energy: 3.61692 REMARK SimpleFitness: 3.61692 REMARK FullFitness: -2163.869 REMARK InterFull: -23.4953 REMARK IntraFull: 30.6345 REMARK solvFull: -2472.36 REMARK surfFull: 301.352 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.36 REMARK deltaGcompsolvnonpol: 301.352 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47793 REMARK deltaGligsolvnonpol: 11.0288 REMARK deltaGvdw: -23.4953 REMARK deltaGelec: 0.0 REMARK deltaG: -6.367116 REMARK Cluster: 19 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 77.776 44.392 29.792 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.680 43.867 30.717 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.261 42.572 31.297 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.202 41.654 31.867 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.255 41.291 30.765 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.722 40.193 30.701 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.789 42.395 29.904 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.422 43.579 29.935 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.791 44.765 29.285 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.424 45.768 30.359 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.638 46.149 31.190 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.337 46.679 30.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.306 44.905 31.797 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.560 44.439 32.441 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.467 45.303 32.718 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.068 46.316 33.782 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.426 47.519 33.129 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.231 47.034 32.348 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.611 46.414 33.005 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.423 48.282 32.077 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.501 49.038 33.396 1.00 0.00 LIG ATOM 7493 C18 LIG 1 75.726 48.465 34.047 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.198 48.866 35.099 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.447 48.342 32.338 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.938 43.707 28.954 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.724 44.471 30.328 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.548 45.375 29.373 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.020 42.773 32.055 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.780 42.036 30.496 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.645 42.129 32.680 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.663 40.735 32.236 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.872 42.241 29.349 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.888 44.492 28.729 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.477 45.215 28.564 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.654 45.348 31.015 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.994 46.655 29.886 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.278 45.723 32.125 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.871 44.428 33.229 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.946 46.620 34.359 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.369 45.852 34.485 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.389 48.064 31.799 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.876 48.867 31.272 1.00 0.00 LIG ATOM 7514 H22 LIG 1 73.636 48.819 34.026 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.609 50.114 33.239 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.900 47.774 31.523 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.256 48.665 32.999 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.014 49.249 31.905 1.00 0.00 LIG TER REMARK Energy: 3.40371 REMARK SimpleFitness: 3.40371 REMARK FullFitness: -2163.855 REMARK InterFull: -23.8973 REMARK IntraFull: 30.5856 REMARK solvFull: -2471.86 REMARK surfFull: 301.317 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.86 REMARK deltaGcompsolvnonpol: 301.317 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48268 REMARK deltaGligsolvnonpol: 11.0318 REMARK deltaGvdw: -23.8973 REMARK deltaGelec: 0.0 REMARK deltaG: -6.377849 REMARK Cluster: 19 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 77.694 44.435 29.744 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.648 43.898 30.720 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.292 42.642 31.316 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.286 41.706 31.950 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.305 41.282 30.901 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.797 40.171 30.895 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.777 42.344 30.023 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.376 43.544 29.989 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.691 44.686 29.316 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.325 45.720 30.362 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.547 46.159 31.153 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.215 46.688 30.472 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.266 44.953 31.780 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.547 44.485 32.452 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.433 45.407 32.668 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.027 46.445 33.706 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.346 47.610 33.026 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.144 47.069 32.293 1.00 0.00 LIG ATOM 7490 H3 LIG 1 74.557 46.457 32.987 1.00 0.00 LIG ATOM 7491 C16 LIG 1 74.300 48.287 31.999 1.00 0.00 LIG ATOM 7492 C17 LIG 1 74.395 49.094 33.287 1.00 0.00 LIG ATOM 7493 C18 LIG 1 75.647 48.572 33.927 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.135 49.020 34.954 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.331 48.423 32.182 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.848 43.733 28.919 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.657 44.560 30.244 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.421 45.398 29.308 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.073 42.890 32.036 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.800 42.100 30.510 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.749 42.182 32.775 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.795 40.812 32.321 1.00 0.00 LIG ATOM 7503 H11 LIG 1 73.848 42.145 29.503 1.00 0.00 LIG ATOM 7504 H12 LIG 1 73.781 44.364 28.799 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.342 45.127 28.557 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.580 45.306 31.048 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.866 46.579 29.866 1.00 0.00 LIG ATOM 7508 H16 LIG 1 78.230 45.819 32.048 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.859 44.557 33.205 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.905 46.789 34.260 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.349 45.987 34.432 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.264 48.033 31.757 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.717 48.849 31.159 1.00 0.00 LIG ATOM 7514 H22 LIG 1 73.549 48.884 33.946 1.00 0.00 LIG ATOM 7515 H23 LIG 1 74.477 50.166 33.087 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.773 47.836 31.374 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.152 48.779 32.810 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.871 49.308 31.731 1.00 0.00 LIG TER REMARK Energy: 1.32915 REMARK SimpleFitness: 1.32915 REMARK FullFitness: -2166.8105 REMARK InterFull: -29.5616 REMARK IntraFull: 30.9119 REMARK solvFull: -2470.44 REMARK surfFull: 302.279 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.44 REMARK deltaGcompsolvnonpol: 302.279 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45283 REMARK deltaGligsolvnonpol: 11.0411 REMARK deltaGvdw: -29.5616 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7384787 REMARK Cluster: 20 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 75.405 43.607 30.894 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.906 43.893 30.863 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.330 43.532 29.437 1.00 0.00 LIG ATOM 7475 C4 LIG 1 78.823 43.334 29.299 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.250 42.226 30.214 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.219 41.524 29.970 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.663 42.214 31.567 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.634 43.025 31.860 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.254 43.232 33.286 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.528 44.676 33.660 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.847 45.650 32.709 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.769 45.568 32.850 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.214 45.357 31.246 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.293 45.496 31.164 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.603 46.404 30.308 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.977 47.828 30.706 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.587 48.080 32.144 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.298 47.063 33.003 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.370 47.094 32.774 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.151 47.590 34.412 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.334 49.095 34.256 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.149 49.308 32.785 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.358 50.366 32.211 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.066 48.130 32.309 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.213 42.540 30.741 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.894 44.146 30.093 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.934 43.891 31.837 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.988 44.275 28.715 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.837 42.596 29.153 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.377 44.243 29.552 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.063 43.040 28.274 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.176 41.635 32.325 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.821 42.579 33.958 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.201 42.990 33.435 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.607 44.860 33.648 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.187 44.848 34.684 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.516 46.303 30.288 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.950 46.247 29.285 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.482 48.546 30.047 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.055 47.968 30.581 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.893 47.164 35.092 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.158 47.363 34.813 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.343 49.403 34.540 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.585 49.652 34.824 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.589 47.185 32.043 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.648 48.903 31.658 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.754 48.375 33.329 1.00 0.00 LIG TER REMARK Energy: 1.26899 REMARK SimpleFitness: 1.26899 REMARK FullFitness: -2166.1392 REMARK InterFull: -27.9235 REMARK IntraFull: 28.3162 REMARK solvFull: -2468.07 REMARK surfFull: 301.538 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.07 REMARK deltaGcompsolvnonpol: 301.538 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48722 REMARK deltaGligsolvnonpol: 10.7163 REMARK deltaGvdw: -27.9235 REMARK deltaGelec: 0.0 REMARK deltaG: -6.475746 REMARK Cluster: 20 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 75.595 42.761 30.855 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.094 42.922 31.111 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.851 42.448 29.870 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.844 40.941 29.715 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.437 40.302 30.933 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.967 39.201 30.890 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.127 40.911 32.239 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.476 42.082 32.306 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.064 42.603 33.642 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.482 44.042 33.828 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.948 44.908 32.709 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.859 44.869 32.720 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.479 44.394 31.372 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.566 44.414 31.453 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.125 45.352 30.224 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.502 46.802 30.512 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.890 47.247 31.822 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.419 46.333 32.897 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.514 46.310 32.834 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.083 47.038 34.195 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.346 48.506 33.890 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.379 48.542 32.391 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.637 49.541 31.737 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.365 47.337 31.727 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.312 41.707 30.784 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.307 43.237 29.914 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.992 43.205 31.651 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.889 42.792 29.929 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.417 42.889 28.970 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.456 40.662 28.854 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.833 40.551 29.571 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.385 40.343 33.125 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.484 42.005 34.458 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.978 42.526 33.727 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.573 44.116 33.864 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.100 44.401 34.784 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.056 45.300 30.008 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.639 45.052 29.308 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.162 47.447 29.697 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.591 46.894 30.559 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.695 46.688 35.031 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.032 46.884 34.458 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.316 48.822 34.279 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.547 49.145 34.276 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.904 46.373 31.502 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.083 48.030 30.929 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.903 47.709 32.647 1.00 0.00 LIG TER REMARK Energy: 2.43499 REMARK SimpleFitness: 2.43499 REMARK FullFitness: -2165.854 REMARK InterFull: -29.376 REMARK IntraFull: 31.0551 REMARK solvFull: -2469.87 REMARK surfFull: 302.337 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.87 REMARK deltaGcompsolvnonpol: 302.337 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47129 REMARK deltaGligsolvnonpol: 11.0334 REMARK deltaGvdw: -29.376 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6787014 REMARK Cluster: 20 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 75.282 43.537 30.822 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.799 43.712 30.769 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.165 43.358 29.325 1.00 0.00 LIG ATOM 7475 C4 LIG 1 78.636 43.063 29.144 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.010 41.914 30.031 1.00 0.00 LIG ATOM 7477 O1 LIG 1 79.919 41.148 29.744 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.455 41.911 31.397 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.483 42.769 31.730 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.129 42.961 33.167 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.484 44.376 33.581 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.868 45.416 32.654 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.787 45.391 32.786 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.230 45.134 31.187 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.318 45.180 31.122 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.727 46.249 30.263 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.183 47.631 30.715 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.755 47.868 32.145 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.387 46.793 32.998 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.466 46.774 32.799 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.214 47.288 34.418 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.442 48.791 34.310 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.347 49.051 32.839 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.602 50.124 32.312 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.232 47.987 32.262 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.006 42.498 30.614 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.797 44.158 30.065 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.851 43.797 31.791 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.856 44.140 28.629 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.601 42.465 29.033 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.256 43.928 29.395 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.826 42.768 28.108 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.944 41.276 32.127 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.666 42.258 33.813 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.065 42.771 33.321 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.571 44.497 33.580 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.148 44.540 34.607 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.638 46.221 30.202 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.101 46.095 29.249 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.761 48.398 30.060 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.273 47.699 30.633 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.924 46.822 35.109 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.203 47.080 34.782 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.437 49.069 34.662 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.674 49.352 34.848 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.718 47.070 31.968 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.871 48.787 31.610 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.897 48.230 33.275 1.00 0.00 LIG TER REMARK Energy: 2.20528 REMARK SimpleFitness: 2.20528 REMARK FullFitness: -2165.7114 REMARK InterFull: -29.0464 REMARK IntraFull: 30.8751 REMARK solvFull: -2469.7 REMARK surfFull: 302.16 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.7 REMARK deltaGcompsolvnonpol: 302.16 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46033 REMARK deltaGligsolvnonpol: 11.0351 REMARK deltaGvdw: -29.0464 REMARK deltaGelec: 0.0 REMARK deltaG: -6.654683 REMARK Cluster: 20 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 75.489 43.178 30.983 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.993 43.444 31.015 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.489 42.989 29.640 1.00 0.00 LIG ATOM 7475 C4 LIG 1 78.985 42.768 29.597 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.350 41.721 30.605 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.324 40.998 30.460 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.691 41.802 31.922 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.656 42.635 32.103 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.203 42.938 33.490 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.485 44.399 33.783 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.865 45.317 32.740 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.781 45.252 32.824 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.300 44.926 31.321 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.382 45.041 31.288 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.758 45.923 30.289 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.123 47.366 30.625 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.653 47.709 32.022 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.311 46.743 32.977 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.394 46.757 32.803 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.089 47.353 34.345 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.281 48.846 34.113 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.179 48.974 32.622 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.387 50.010 32.007 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.125 47.770 32.096 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.289 42.106 30.881 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.028 43.677 30.127 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.974 43.520 31.882 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.197 43.689 28.856 1.00 0.00 LIG ATOM 7500 H8 LIG 1 76.999 42.042 29.389 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.535 43.686 29.817 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.274 42.403 28.608 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.158 41.272 32.743 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.721 42.321 34.232 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.139 42.722 33.597 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.566 44.568 33.814 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.095 44.643 34.774 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.673 45.828 30.211 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.162 45.702 29.300 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.673 48.047 29.897 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.207 47.492 30.555 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.791 46.971 35.091 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.076 47.146 34.702 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.272 49.175 34.434 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.500 49.432 34.605 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.658 46.816 31.844 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.750 48.516 31.390 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.758 48.061 33.085 1.00 0.00 LIG TER REMARK Energy: 2.92788 REMARK SimpleFitness: 2.92788 REMARK FullFitness: -2164.977 REMARK InterFull: -29.4335 REMARK IntraFull: 30.8734 REMARK solvFull: -2468.57 REMARK surfFull: 302.153 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.57 REMARK deltaGcompsolvnonpol: 302.153 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45979 REMARK deltaGligsolvnonpol: 11.0569 REMARK deltaGvdw: -29.4335 REMARK deltaGelec: 0.0 REMARK deltaG: -6.624911 REMARK Cluster: 20 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 75.607 42.929 30.841 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.113 43.101 31.033 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.726 42.598 29.724 1.00 0.00 LIG ATOM 7475 C4 LIG 1 79.208 42.316 29.840 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.428 41.280 30.901 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.390 40.527 30.877 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.630 41.403 32.136 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.611 42.274 32.193 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.026 42.621 33.518 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.363 44.068 33.824 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.912 45.003 32.715 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.823 44.998 32.679 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.482 44.563 31.362 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.563 44.592 31.468 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.145 45.577 30.261 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.543 47.003 30.632 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.922 47.390 31.956 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.407 46.405 32.991 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.503 46.359 32.948 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.061 47.046 34.317 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.368 48.521 34.097 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.434 48.637 32.603 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.753 49.657 32.009 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.402 47.528 31.839 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.354 41.872 30.715 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.273 43.453 29.942 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.021 43.307 31.681 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.545 43.294 28.904 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.223 41.667 29.439 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.771 43.217 30.098 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.581 41.918 28.893 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.981 40.867 33.009 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.419 41.986 34.318 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.944 42.472 33.507 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.442 44.173 33.971 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.882 44.353 34.762 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.078 45.543 30.035 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.668 45.318 29.338 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.227 47.697 29.848 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.633 47.071 30.698 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.645 46.635 35.145 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.002 46.905 34.551 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.339 48.788 34.521 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.580 49.161 34.502 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.921 46.593 31.545 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.155 48.276 31.080 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.932 47.856 32.771 1.00 0.00 LIG TER REMARK Energy: 3.63642 REMARK SimpleFitness: 3.63642 REMARK FullFitness: -2164.8054 REMARK InterFull: -28.8481 REMARK IntraFull: 30.7668 REMARK solvFull: -2469.05 REMARK surfFull: 302.326 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.05 REMARK deltaGcompsolvnonpol: 302.326 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45204 REMARK deltaGligsolvnonpol: 11.082 REMARK deltaGvdw: -28.8481 REMARK deltaGelec: 0.0 REMARK deltaG: -6.585392 REMARK Cluster: 20 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 75.904 42.360 30.530 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.379 42.600 30.848 1.00 0.00 LIG ATOM 7474 C3 LIG 1 78.122 42.193 29.573 1.00 0.00 LIG ATOM 7475 C4 LIG 1 79.605 41.991 29.797 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.801 40.921 30.828 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.807 40.227 30.852 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.898 40.934 31.995 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.827 41.743 32.005 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.113 41.990 33.288 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.372 43.426 33.695 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.979 44.405 32.602 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.895 44.372 32.494 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.642 44.063 31.262 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.717 44.162 31.417 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.267 45.106 30.200 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.570 46.537 30.635 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.932 46.828 31.976 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.431 45.803 32.964 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.526 45.788 32.931 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.069 46.369 34.319 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.382 47.852 34.174 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.405 48.056 32.688 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.684 49.115 32.146 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.411 46.930 31.851 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.713 41.294 30.372 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.616 42.878 29.612 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.235 42.699 31.324 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.965 42.917 28.772 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.699 41.251 29.209 1.00 0.00 LIG ATOM 7501 H9 LIG 1 80.091 42.909 30.141 1.00 0.00 LIG ATOM 7502 H10 LIG 1 80.075 41.660 28.867 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.208 40.375 32.869 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.460 41.323 34.084 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.040 41.812 33.179 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.430 43.557 33.943 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.799 43.642 34.598 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.205 45.025 29.959 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.812 44.918 29.273 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.204 47.241 29.883 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.652 46.679 30.698 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.642 45.916 35.132 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.007 46.223 34.530 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.371 48.084 34.576 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.615 48.474 34.643 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.963 46.006 31.480 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.148 47.726 31.147 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.923 47.172 32.799 1.00 0.00 LIG TER REMARK Energy: 3.43522 REMARK SimpleFitness: 3.43522 REMARK FullFitness: -2164.7476 REMARK InterFull: -29.2933 REMARK IntraFull: 30.7358 REMARK solvFull: -2468.42 REMARK surfFull: 302.23 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.42 REMARK deltaGcompsolvnonpol: 302.23 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45815 REMARK deltaGligsolvnonpol: 11.0636 REMARK deltaGvdw: -29.2933 REMARK deltaGelec: 0.0 REMARK deltaG: -6.595909 REMARK Cluster: 20 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 75.748 42.623 30.586 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.237 42.778 30.900 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.952 42.304 29.632 1.00 0.00 LIG ATOM 7475 C4 LIG 1 79.420 42.010 29.857 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.549 40.945 30.903 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.508 40.188 30.935 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.653 41.038 32.072 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.636 41.913 32.072 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.948 42.234 33.355 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.308 43.657 33.728 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.945 44.633 32.623 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.860 44.646 32.524 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.587 44.231 31.290 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.665 44.264 31.448 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.282 45.277 30.208 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.660 46.698 30.624 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.012 47.046 31.947 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.450 46.019 32.963 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.545 45.957 32.953 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.077 46.623 34.298 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.447 48.090 34.137 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.523 48.265 32.648 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.850 49.306 32.097 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.499 47.213 31.792 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.487 41.571 30.437 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.495 43.151 29.663 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.101 43.011 31.376 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.841 43.024 28.820 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.471 41.384 29.283 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.967 42.899 30.182 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.865 41.635 28.932 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.934 40.475 32.953 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.252 41.560 34.163 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.866 42.128 33.252 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.379 43.729 33.944 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.777 43.926 34.642 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.220 45.253 29.954 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.826 45.044 29.291 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.348 47.409 29.854 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.746 46.781 30.705 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.614 46.164 35.132 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.005 46.516 34.486 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.430 48.293 34.568 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.689 48.749 34.569 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.015 46.297 31.447 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.285 47.994 31.057 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.007 47.511 32.723 1.00 0.00 LIG TER REMARK Energy: 3.12717 REMARK SimpleFitness: 3.12717 REMARK FullFitness: -2164.6616 REMARK InterFull: -28.8846 REMARK IntraFull: 30.8031 REMARK solvFull: -2468.7 REMARK surfFull: 302.12 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2468.7 REMARK deltaGcompsolvnonpol: 302.12 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45866 REMARK deltaGligsolvnonpol: 11.0595 REMARK deltaGvdw: -28.8846 REMARK deltaGelec: 0.0 REMARK deltaG: -6.584372 REMARK Cluster: 20 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 75.714 42.689 30.863 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.211 42.905 31.079 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.866 42.371 29.802 1.00 0.00 LIG ATOM 7475 C4 LIG 1 79.351 42.130 29.961 1.00 0.00 LIG ATOM 7476 C5 LIG 1 79.572 41.137 31.062 1.00 0.00 LIG ATOM 7477 O1 LIG 1 80.554 40.410 31.088 1.00 0.00 LIG ATOM 7478 C6 LIG 1 78.740 41.280 32.272 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.701 42.128 32.276 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.076 42.506 33.574 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.388 43.966 33.839 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.941 44.856 32.693 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.853 44.828 32.641 1.00 0.00 LIG ATOM 7484 C11 LIG 1 77.538 44.386 31.362 1.00 0.00 LIG ATOM 7485 H2 LIG 1 78.618 44.450 31.476 1.00 0.00 LIG ATOM 7486 C12 LIG 1 77.179 45.356 30.229 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.532 46.806 30.553 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.905 47.218 31.867 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.408 46.274 32.931 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.504 46.249 32.890 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.050 46.947 34.239 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.339 48.418 33.976 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.392 48.495 32.479 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.675 49.507 31.855 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.383 47.322 31.747 1.00 0.00 LIG ATOM 7496 H4 LIG 1 75.487 41.622 30.778 1.00 0.00 LIG ATOM 7497 H5 LIG 1 75.387 43.165 29.935 1.00 0.00 LIG ATOM 7498 H6 LIG 1 75.102 43.090 31.674 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.687 43.034 28.954 1.00 0.00 LIG ATOM 7500 H8 LIG 1 77.392 41.418 29.541 1.00 0.00 LIG ATOM 7501 H9 LIG 1 79.887 43.053 30.199 1.00 0.00 LIG ATOM 7502 H10 LIG 1 79.755 41.709 29.037 1.00 0.00 LIG ATOM 7503 H11 LIG 1 79.084 40.783 33.171 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.460 41.902 34.403 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.997 42.342 33.544 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.462 44.093 34.001 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.884 44.274 34.756 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.113 45.286 30.002 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.710 45.082 29.316 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.189 47.463 29.749 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.620 46.912 30.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.636 46.568 35.080 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.992 46.799 34.473 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.310 48.707 34.384 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.547 49.061 34.370 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.922 46.370 31.474 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.121 48.046 30.969 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.905 47.663 32.670 1.00 0.00 LIG TER REMARK Energy: 1.02903 REMARK SimpleFitness: 1.02903 REMARK FullFitness: -2166.7512 REMARK InterFull: -25.1074 REMARK IntraFull: 30.9383 REMARK solvFull: -2473.93 REMARK surfFull: 301.348 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.93 REMARK deltaGcompsolvnonpol: 301.348 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.42225 REMARK deltaGligsolvnonpol: 11.0979 REMARK deltaGvdw: -25.1074 REMARK deltaGelec: 0.0 REMARK deltaG: -6.626016 REMARK Cluster: 21 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 77.758 47.253 31.347 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.515 46.714 32.049 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.355 47.429 31.353 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.059 47.323 32.123 1.00 0.00 LIG ATOM 7476 C5 LIG 1 74.248 47.906 33.491 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.301 48.327 34.136 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.534 47.658 34.172 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.539 47.062 33.514 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.687 46.501 34.283 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.604 44.990 34.217 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.530 44.484 32.785 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.495 44.672 32.319 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.421 45.175 31.975 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.475 44.885 32.436 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.360 44.608 30.552 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.201 43.091 30.538 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.294 42.442 31.357 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.211 43.003 32.756 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.177 42.905 33.107 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.017 42.044 33.603 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.630 40.679 33.053 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.104 40.995 31.683 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.742 40.149 30.878 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.658 42.575 30.677 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.843 48.334 31.490 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.705 47.071 30.270 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.679 46.804 31.716 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.213 47.060 30.336 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.607 48.490 31.252 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.731 46.285 32.220 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.283 47.900 31.613 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.569 47.837 35.240 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.638 46.850 33.876 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.664 46.812 35.332 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.720 44.651 34.765 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.476 44.563 34.720 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.261 44.884 30.000 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.515 45.034 30.009 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.225 42.719 29.510 1.00 0.00 LIG ATOM 7511 H19 LIG 1 75.222 42.827 30.950 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.783 42.124 34.667 1.00 0.00 LIG ATOM 7513 H21 LIG 1 79.088 42.212 33.477 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.830 40.226 33.643 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.495 40.013 32.991 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.947 43.617 30.525 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.634 42.098 29.693 1.00 0.00 LIG ATOM 7518 H26 LIG 1 79.460 42.095 31.245 1.00 0.00 LIG TER REMARK Energy: 0.950415 REMARK SimpleFitness: 0.950415 REMARK FullFitness: -2166.6777 REMARK InterFull: -25.1698 REMARK IntraFull: 31.0899 REMARK solvFull: -2473.99 REMARK surfFull: 301.392 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.99 REMARK deltaGcompsolvnonpol: 301.392 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.41525 REMARK deltaGligsolvnonpol: 11.1099 REMARK deltaGvdw: -25.1698 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6329956 REMARK Cluster: 21 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 77.826 47.324 31.448 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.594 46.785 32.168 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.426 47.539 31.531 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.152 47.429 32.338 1.00 0.00 LIG ATOM 7476 C5 LIG 1 74.392 47.961 33.718 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.471 48.362 34.411 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.693 47.673 34.350 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.667 47.083 33.642 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.819 46.470 34.362 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.678 44.967 34.260 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.569 44.507 32.815 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.532 44.682 32.341 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.470 45.251 32.041 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.521 44.965 32.499 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.394 44.735 30.600 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.190 43.224 30.536 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.263 42.514 31.334 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.205 43.039 32.748 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.170 42.963 33.102 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.984 42.034 33.565 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.543 40.698 32.985 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.025 41.066 31.625 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.634 40.252 30.800 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.627 42.618 30.650 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.941 48.397 31.628 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.738 47.184 30.367 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.746 46.841 31.773 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.245 47.204 30.509 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.692 48.599 31.456 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.809 46.394 32.410 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.370 48.034 31.872 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.761 47.808 35.423 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.836 46.754 35.419 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.769 46.797 33.935 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.788 44.645 34.807 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.540 44.495 34.740 1.00 0.00 LIG ATOM 7508 H16 LIG 1 77.305 45.001 30.059 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.565 45.205 30.069 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.208 42.886 29.496 1.00 0.00 LIG ATOM 7511 H19 LIG 1 75.203 42.975 30.936 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.761 42.099 34.633 1.00 0.00 LIG ATOM 7513 H21 LIG 1 79.059 42.171 33.433 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.379 39.999 32.907 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.726 40.265 33.568 1.00 0.00 LIG ATOM 7516 H24 LIG 1 79.415 42.096 31.202 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.949 43.653 30.522 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.581 42.166 29.655 1.00 0.00 LIG TER REMARK Energy: 1.70889 REMARK SimpleFitness: 1.70889 REMARK FullFitness: -2165.5542 REMARK InterFull: -25.2071 REMARK IntraFull: 30.679 REMARK solvFull: -2472.24 REMARK surfFull: 301.214 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.24 REMARK deltaGcompsolvnonpol: 301.214 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46523 REMARK deltaGligsolvnonpol: 11.0506 REMARK deltaGvdw: -25.2071 REMARK deltaGelec: 0.0 REMARK deltaG: -6.537595 REMARK Cluster: 21 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 77.464 46.629 30.569 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.339 46.271 31.536 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.083 46.862 30.889 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.931 47.007 31.859 1.00 0.00 LIG ATOM 7476 C5 LIG 1 74.356 47.905 32.980 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.560 48.613 33.579 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.704 47.684 33.538 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.576 46.895 32.891 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.807 46.438 33.598 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.688 44.947 33.840 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.458 44.195 32.538 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.364 44.287 31.937 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.252 44.745 31.756 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.371 44.562 32.371 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.023 43.928 30.478 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.877 42.436 30.758 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.070 41.932 31.539 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.155 42.736 32.813 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.175 42.713 33.305 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.080 41.938 33.702 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.630 40.503 33.474 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.940 40.568 32.143 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.492 39.592 31.558 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.337 41.927 30.682 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.616 47.712 30.532 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.220 46.301 29.556 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.415 46.171 30.843 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.764 46.278 30.025 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.327 47.857 30.500 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.624 46.041 32.269 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.080 47.470 31.353 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.903 48.078 34.526 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.939 46.947 34.558 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.697 46.656 33.002 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.860 44.748 34.527 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.601 44.592 34.325 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.845 44.086 29.777 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.113 44.259 29.973 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.778 41.884 29.820 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.959 42.263 31.329 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.000 42.220 34.753 1.00 0.00 LIG ATOM 7513 H21 LIG 1 79.121 42.064 33.396 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.907 40.190 34.232 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.479 39.816 33.439 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.603 42.924 30.326 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.188 41.296 29.801 1.00 0.00 LIG ATOM 7518 H26 LIG 1 79.206 41.528 31.215 1.00 0.00 LIG TER REMARK Energy: 1.55979 REMARK SimpleFitness: 1.55979 REMARK FullFitness: -2165.2915 REMARK InterFull: -25.0001 REMARK IntraFull: 30.7238 REMARK solvFull: -2472.34 REMARK surfFull: 301.325 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.34 REMARK deltaGcompsolvnonpol: 301.325 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48164 REMARK deltaGligsolvnonpol: 11.0129 REMARK deltaGvdw: -25.0001 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5090656 REMARK Cluster: 21 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 77.771 47.316 30.835 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.597 47.012 31.762 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.471 47.906 31.231 1.00 0.00 LIG ATOM 7475 C4 LIG 1 74.386 48.158 32.253 1.00 0.00 LIG ATOM 7476 C5 LIG 1 75.002 48.819 33.448 1.00 0.00 LIG ATOM 7477 O1 LIG 1 74.392 49.626 34.133 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.261 48.240 33.949 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.947 47.376 33.186 1.00 0.00 LIG ATOM 7480 C8 LIG 1 78.055 46.586 33.797 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.655 45.128 33.811 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.335 44.651 32.405 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.252 44.712 31.821 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.237 45.508 31.751 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.339 45.384 32.362 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.884 44.957 30.361 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.530 43.474 30.382 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.642 42.678 31.031 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.829 43.226 32.423 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.850 43.256 32.908 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.616 42.169 33.158 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.981 40.870 32.680 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.319 41.262 31.390 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.759 40.474 30.644 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.902 42.651 30.163 1.00 0.00 LIG ATOM 7496 H4 LIG 1 78.119 48.345 30.969 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.475 47.211 29.788 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.624 46.659 31.001 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.030 47.503 30.318 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.900 48.873 30.944 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.898 47.228 32.562 1.00 0.00 LIG ATOM 7502 H10 LIG 1 73.638 48.837 31.834 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.534 48.449 34.976 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.273 46.911 34.820 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.975 46.711 33.222 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.783 44.985 34.456 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.473 44.541 34.237 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.717 45.113 29.671 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.027 45.494 29.947 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.354 43.116 29.364 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.596 43.331 30.935 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.545 42.273 34.245 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.673 42.210 32.877 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.214 40.524 33.380 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.735 40.097 32.509 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.306 43.649 29.982 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.672 42.209 29.188 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.701 42.048 30.606 1.00 0.00 LIG TER REMARK Energy: 4.43072 REMARK SimpleFitness: 4.43072 REMARK FullFitness: -2164.459 REMARK InterFull: -23.5967 REMARK IntraFull: 31.3796 REMARK solvFull: -2473.44 REMARK surfFull: 301.198 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.44 REMARK deltaGcompsolvnonpol: 301.198 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4874 REMARK deltaGligsolvnonpol: 11.0367 REMARK deltaGvdw: -23.5967 REMARK deltaGelec: 0.0 REMARK deltaG: -6.457529 REMARK Cluster: 21 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 77.107 47.790 30.191 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.887 47.365 31.002 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.685 47.873 30.197 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.432 48.039 31.028 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.723 49.002 32.136 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.893 49.791 32.561 1.00 0.00 LIG ATOM 7478 C6 LIG 1 74.973 48.791 32.880 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.931 48.006 32.368 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.076 47.596 33.232 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.990 46.102 33.458 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.976 45.350 32.136 1.00 0.00 LIG ATOM 7483 H1 LIG 1 77.944 45.503 31.658 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.856 45.835 31.204 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.905 45.593 31.689 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.891 45.028 29.895 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.808 43.522 30.121 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.888 43.076 31.081 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.707 43.875 32.344 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.652 43.797 32.614 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.452 43.118 33.414 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.099 41.670 33.108 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.728 41.702 31.653 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.473 40.707 30.990 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.278 43.153 30.451 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.200 48.879 30.170 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.018 47.454 29.155 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.040 47.389 30.592 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.470 47.231 29.342 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.942 48.849 29.776 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.098 47.089 31.453 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.629 48.456 30.415 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.033 49.215 33.873 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.058 48.103 34.203 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.026 47.857 32.762 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.084 45.866 34.021 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.840 45.783 34.069 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.808 45.248 29.345 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.061 45.309 29.244 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.904 42.989 29.170 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.823 43.272 30.529 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.139 43.408 34.419 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.527 43.283 33.332 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.227 41.349 33.685 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.947 41.003 33.279 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.531 44.162 30.116 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.325 42.496 29.578 1.00 0.00 LIG ATOM 7518 H26 LIG 1 79.061 42.826 31.140 1.00 0.00 LIG TER REMARK Energy: 4.66307 REMARK SimpleFitness: 4.66307 REMARK FullFitness: -2163.9814 REMARK InterFull: -23.2238 REMARK IntraFull: 31.6652 REMARK solvFull: -2473.65 REMARK surfFull: 301.227 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.65 REMARK deltaGcompsolvnonpol: 301.227 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47448 REMARK deltaGligsolvnonpol: 11.0807 REMARK deltaGvdw: -23.2238 REMARK deltaGelec: 0.0 REMARK deltaG: -6.437313 REMARK Cluster: 21 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 77.134 47.811 30.045 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.964 47.398 30.939 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.709 47.862 30.193 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.499 48.008 31.094 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.817 49.001 32.169 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.972 49.741 32.644 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.125 48.864 32.831 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.068 48.083 32.281 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.256 47.713 33.098 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.153 46.234 33.400 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.101 45.430 32.112 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.060 45.553 31.607 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.962 45.876 31.188 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.024 45.633 31.698 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.999 45.028 29.906 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.907 43.532 30.186 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.974 43.109 31.173 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.816 43.973 32.395 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.767 43.933 32.696 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.560 43.258 33.489 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.181 41.802 33.265 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.781 41.773 31.818 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.478 40.755 31.211 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.364 43.120 30.539 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.219 48.901 29.992 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.990 47.454 29.021 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.091 47.419 30.398 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.463 47.196 29.364 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.920 48.834 29.738 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.220 47.060 31.563 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.652 48.392 30.517 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.235 49.305 33.814 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.298 48.273 34.038 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.180 47.932 32.558 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.257 46.033 33.995 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.015 45.934 34.000 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.924 45.226 29.360 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.178 45.294 29.238 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.012 42.968 29.256 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.915 43.303 30.589 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.265 43.600 34.481 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.631 43.410 33.373 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.314 41.532 33.875 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.021 41.128 33.453 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.621 44.102 30.134 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.406 42.402 29.715 1.00 0.00 LIG ATOM 7518 H26 LIG 1 79.147 42.838 31.248 1.00 0.00 LIG TER REMARK Energy: 4.75371 REMARK SimpleFitness: 4.75371 REMARK FullFitness: -2163.7966 REMARK InterFull: -23.6694 REMARK IntraFull: 32.1147 REMARK solvFull: -2473.44 REMARK surfFull: 301.198 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.44 REMARK deltaGcompsolvnonpol: 301.198 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48927 REMARK deltaGligsolvnonpol: 11.0819 REMARK deltaGvdw: -23.6694 REMARK deltaGelec: 0.0 REMARK deltaG: -6.468568 REMARK Cluster: 21 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 77.140 47.757 30.049 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.972 47.336 30.938 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.719 47.813 30.196 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.510 47.963 31.096 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.838 48.946 32.177 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.001 49.700 32.652 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.139 48.784 32.846 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.078 48.002 32.289 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.267 47.612 33.097 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.159 46.131 33.387 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.093 45.337 32.094 1.00 0.00 LIG ATOM 7483 H1 LIG 1 78.055 45.444 31.590 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.965 45.810 31.166 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.021 45.564 31.661 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.012 44.979 29.874 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.886 43.480 30.129 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.925 43.021 31.133 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.777 43.880 32.361 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.722 43.858 32.643 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.485 43.128 33.458 1.00 0.00 LIG ATOM 7492 C17 LIG 1 76.997 41.706 33.232 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.681 41.684 31.764 1.00 0.00 LIG ATOM 7494 O2 LIG 1 76.367 40.676 31.145 1.00 0.00 LIG ATOM 7495 C19 LIG 1 78.328 42.993 30.527 1.00 0.00 LIG ATOM 7496 H4 LIG 1 77.232 48.848 30.019 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.981 47.423 29.020 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.094 47.348 30.390 1.00 0.00 LIG ATOM 7499 H7 LIG 1 74.469 47.152 29.366 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.934 48.786 29.743 1.00 0.00 LIG ATOM 7501 H9 LIG 1 73.225 47.012 31.553 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.667 48.353 30.519 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.252 49.219 33.830 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.324 48.164 34.041 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.190 47.829 32.552 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.266 45.932 33.988 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.024 45.818 33.977 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.950 45.165 29.346 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.210 45.271 29.195 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.000 42.930 29.191 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.882 43.264 30.506 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.222 43.488 34.454 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.568 43.189 33.337 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.073 41.524 33.788 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.757 40.963 33.488 1.00 0.00 LIG ATOM 7516 H24 LIG 1 78.627 43.970 30.140 1.00 0.00 LIG ATOM 7517 H25 LIG 1 78.365 42.281 29.696 1.00 0.00 LIG ATOM 7518 H26 LIG 1 79.085 42.677 31.251 1.00 0.00 LIG TER REMARK Energy: 4.63275 REMARK SimpleFitness: 4.63275 REMARK FullFitness: -2163.2415 REMARK InterFull: -22.6828 REMARK IntraFull: 30.7266 REMARK solvFull: -2472.33 REMARK surfFull: 301.045 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.33 REMARK deltaGcompsolvnonpol: 301.045 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48155 REMARK deltaGligsolvnonpol: 11.0164 REMARK deltaGvdw: -22.6828 REMARK deltaGelec: 0.0 REMARK deltaG: -6.3160605 REMARK Cluster: 21 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 76.419 46.912 29.494 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.498 46.741 30.702 1.00 0.00 LIG ATOM 7474 C3 LIG 1 74.141 47.262 30.213 1.00 0.00 LIG ATOM 7475 C4 LIG 1 73.201 47.618 31.342 1.00 0.00 LIG ATOM 7476 C5 LIG 1 73.846 48.676 32.185 1.00 0.00 LIG ATOM 7477 O1 LIG 1 73.195 49.533 32.761 1.00 0.00 LIG ATOM 7478 C6 LIG 1 75.270 48.484 32.521 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.996 47.564 31.865 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.344 47.185 32.385 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.314 45.736 32.830 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.837 44.823 31.710 1.00 0.00 LIG ATOM 7483 H1 LIG 1 77.579 44.853 30.911 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.460 45.274 31.190 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.775 45.228 32.043 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.898 44.281 30.162 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.906 42.838 30.653 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.294 42.449 31.112 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.680 43.404 32.211 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.869 43.425 32.941 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.833 42.734 32.916 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.377 41.287 33.007 1.00 0.00 LIG ATOM 7493 C18 LIG 1 76.400 41.164 31.874 1.00 0.00 LIG ATOM 7494 O2 LIG 1 75.892 40.109 31.524 1.00 0.00 LIG ATOM 7495 C19 LIG 1 77.273 42.367 29.940 1.00 0.00 LIG ATOM 7496 H4 LIG 1 76.503 47.968 29.221 1.00 0.00 LIG ATOM 7497 H5 LIG 1 76.016 46.385 28.626 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.431 46.541 29.667 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.656 46.556 29.537 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.311 48.166 29.619 1.00 0.00 LIG ATOM 7501 H9 LIG 1 72.969 46.750 31.966 1.00 0.00 LIG ATOM 7502 H10 LIG 1 72.274 48.028 30.932 1.00 0.00 LIG ATOM 7503 H11 LIG 1 75.658 49.031 33.371 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.639 47.810 33.234 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.104 47.327 31.613 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.647 45.627 33.691 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.315 45.443 33.156 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.460 44.346 29.228 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.865 44.538 29.922 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.567 42.168 29.859 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.199 42.733 31.481 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.031 43.159 33.904 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.743 42.811 32.317 1.00 0.00 LIG ATOM 7514 H22 LIG 1 76.846 41.104 33.944 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.211 40.590 32.886 1.00 0.00 LIG ATOM 7516 H24 LIG 1 77.357 43.314 29.402 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.936 41.612 29.224 1.00 0.00 LIG ATOM 7518 H26 LIG 1 78.279 42.080 30.258 1.00 0.00 LIG TER REMARK Energy: 1.46116 REMARK SimpleFitness: 1.46116 REMARK FullFitness: -2166.4282 REMARK InterFull: -28.2072 REMARK IntraFull: 33.5719 REMARK solvFull: -2472.24 REMARK surfFull: 300.447 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.24 REMARK deltaGcompsolvnonpol: 300.447 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45019 REMARK deltaGligsolvnonpol: 11.1445 REMARK deltaGvdw: -28.2072 REMARK deltaGelec: 0.0 REMARK deltaG: -6.903766 REMARK Cluster: 22 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 93.170 32.048 36.421 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.649 32.173 36.759 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.302 31.005 36.011 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.689 30.677 36.514 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.597 30.345 37.971 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.308 29.505 38.500 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.768 31.228 38.809 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.889 32.066 38.240 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.188 33.084 39.077 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.682 34.452 38.681 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.572 34.687 37.185 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.518 34.811 36.928 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.201 33.550 36.364 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.263 33.543 36.577 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.134 33.862 34.878 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.757 35.208 34.518 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.185 36.314 35.380 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.369 35.908 36.814 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.417 35.612 36.931 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.222 37.183 37.604 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.137 38.094 36.804 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.968 37.584 35.415 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.355 38.182 34.429 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.757 36.670 34.984 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.788 31.088 36.769 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.026 32.069 35.342 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.553 32.838 36.856 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.330 31.181 34.935 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.676 30.116 36.146 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.381 31.510 36.374 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.075 29.800 35.988 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.933 31.203 39.878 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.379 32.932 40.144 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.105 33.017 38.944 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.726 34.550 38.984 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.116 35.212 39.227 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.089 33.842 34.596 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.642 33.094 34.293 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.589 35.429 33.460 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.840 35.149 34.662 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.548 37.093 38.642 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.188 37.537 37.596 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.182 37.951 37.083 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.870 39.146 36.871 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.335 37.473 35.592 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.096 35.809 35.074 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.725 37.004 33.943 1.00 0.00 LIG TER REMARK Energy: 1.46097 REMARK SimpleFitness: 1.46097 REMARK FullFitness: -2166.427 REMARK InterFull: -28.2034 REMARK IntraFull: 33.5693 REMARK solvFull: -2472.24 REMARK surfFull: 300.447 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.24 REMARK deltaGcompsolvnonpol: 300.447 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45059 REMARK deltaGligsolvnonpol: 11.1443 REMARK deltaGvdw: -28.2034 REMARK deltaGelec: 0.0 REMARK deltaG: -6.903363 REMARK Cluster: 22 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 93.171 32.047 36.420 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.650 32.172 36.758 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.303 31.004 36.011 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.690 30.676 36.514 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.598 30.344 37.971 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.308 29.503 38.500 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.768 31.227 38.808 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.890 32.066 38.239 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.188 33.083 39.076 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.683 34.451 38.680 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.573 34.686 37.184 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.519 34.810 36.927 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.202 33.550 36.363 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.263 33.543 36.576 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.135 33.862 34.877 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.758 35.208 34.517 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.185 36.313 35.379 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.370 35.907 36.813 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.417 35.611 36.931 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.223 37.182 37.603 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.137 38.094 36.804 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.968 37.583 35.414 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.355 38.182 34.428 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.757 36.669 34.983 1.00 0.00 LIG ATOM 7496 H4 LIG 1 93.027 32.067 35.340 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.554 32.836 36.855 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.789 31.086 36.768 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.333 31.180 34.934 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.678 30.115 36.145 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.382 31.511 36.374 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.077 29.800 35.987 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.934 31.203 39.877 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.379 32.931 40.143 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.106 33.017 38.943 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.727 34.549 38.983 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.117 35.211 39.226 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.090 33.841 34.595 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.642 33.094 34.292 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.591 35.429 33.459 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.841 35.149 34.662 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.548 37.093 38.641 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.188 37.536 37.595 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.182 37.951 37.082 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.869 39.145 36.871 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.096 35.808 35.075 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.725 37.002 33.942 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.335 37.473 35.591 1.00 0.00 LIG TER REMARK Energy: 1.46081 REMARK SimpleFitness: 1.46081 REMARK FullFitness: -2166.423 REMARK InterFull: -28.19 REMARK IntraFull: 33.5599 REMARK solvFull: -2472.24 REMARK surfFull: 300.447 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.24 REMARK deltaGcompsolvnonpol: 300.447 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45026 REMARK deltaGligsolvnonpol: 11.1437 REMARK deltaGvdw: -28.19 REMARK deltaGelec: 0.0 REMARK deltaG: -6.902059 REMARK Cluster: 22 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 93.173 32.046 36.417 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.651 32.171 36.755 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.305 31.003 36.008 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.692 30.675 36.513 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.598 30.343 37.970 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.309 29.502 38.499 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.768 31.225 38.806 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.890 32.064 38.237 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.188 33.082 39.073 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.683 34.450 38.679 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.574 34.685 37.182 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.520 34.809 36.925 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.203 33.549 36.362 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.265 33.542 36.574 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.137 33.861 34.876 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.760 35.207 34.516 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.187 36.312 35.378 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.371 35.906 36.812 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.419 35.611 36.930 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.223 37.181 37.602 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.137 38.093 36.803 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.970 37.583 35.414 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.357 38.182 34.428 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.760 36.668 34.981 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.790 31.086 36.766 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.030 32.064 35.337 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.555 32.836 36.849 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.335 31.180 34.932 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.680 30.114 36.142 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.384 31.509 36.374 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.079 29.799 35.986 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.933 31.200 39.876 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.378 32.929 40.141 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.106 33.015 38.939 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.728 34.546 38.982 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.118 35.210 39.224 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.093 33.840 34.592 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.645 33.093 34.290 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.593 35.429 33.458 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.843 35.148 34.661 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.547 37.092 38.640 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.189 37.535 37.593 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.182 37.951 37.083 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.869 39.145 36.870 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.098 35.809 35.073 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.728 37.001 33.939 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.338 37.473 35.588 1.00 0.00 LIG TER REMARK Energy: 1.47163 REMARK SimpleFitness: 1.47163 REMARK FullFitness: -2166.391 REMARK InterFull: -28.1069 REMARK IntraFull: 33.5128 REMARK solvFull: -2472.24 REMARK surfFull: 300.443 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.24 REMARK deltaGcompsolvnonpol: 300.443 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45014 REMARK deltaGligsolvnonpol: 11.1416 REMARK deltaGvdw: -28.1069 REMARK deltaGelec: 0.0 REMARK deltaG: -6.8943844 REMARK Cluster: 22 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 93.186 32.030 36.391 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.663 32.160 36.738 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.326 30.995 35.995 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.709 30.668 36.510 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.605 30.335 37.966 1.00 0.00 LIG ATOM 7477 O1 LIG 1 97.312 29.495 38.501 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.768 31.216 38.797 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.892 32.053 38.221 1.00 0.00 LIG ATOM 7480 C8 LIG 1 94.183 33.070 39.052 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.681 34.438 38.664 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.579 34.675 37.167 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.526 34.797 36.906 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.213 33.540 36.348 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.273 33.534 36.565 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.153 33.855 34.862 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.774 35.203 34.506 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.197 36.306 35.368 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.376 35.898 36.803 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.423 35.604 36.925 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.222 37.172 37.594 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.136 38.088 36.801 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.979 37.577 35.410 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.372 38.178 34.428 1.00 0.00 LIG ATOM 7495 C19 LIG 1 93.770 36.662 34.969 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.798 31.076 36.753 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.053 32.031 35.310 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.567 32.829 36.805 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.365 31.173 34.919 1.00 0.00 LIG ATOM 7500 H8 LIG 1 94.701 30.104 36.121 1.00 0.00 LIG ATOM 7501 H9 LIG 1 97.401 31.502 36.376 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.100 29.792 35.987 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.924 31.192 39.867 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.363 32.916 40.121 1.00 0.00 LIG ATOM 7505 H13 LIG 1 93.102 33.003 38.909 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.725 34.534 38.972 1.00 0.00 LIG ATOM 7507 H15 LIG 1 94.113 35.197 39.208 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.110 33.830 34.573 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.666 33.089 34.279 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.609 35.426 33.449 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.856 35.145 34.654 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.543 37.081 38.634 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.187 37.522 37.583 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.180 37.952 37.086 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.862 39.138 36.865 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.107 35.804 35.064 1.00 0.00 LIG ATOM 7517 H25 LIG 1 93.741 36.989 33.925 1.00 0.00 LIG ATOM 7518 H26 LIG 1 93.349 37.472 35.570 1.00 0.00 LIG TER REMARK Energy: 8.37652 REMARK SimpleFitness: 8.37652 REMARK FullFitness: -2160.298 REMARK InterFull: -32.7028 REMARK IntraFull: 39.7745 REMARK solvFull: -2467.88 REMARK surfFull: 300.51 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.88 REMARK deltaGcompsolvnonpol: 300.51 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47027 REMARK deltaGligsolvnonpol: 11.3014 REMARK deltaGvdw: -32.7028 REMARK deltaGelec: 0.0 REMARK deltaG: -7.0698633 REMARK Cluster: 22 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 92.876 32.567 36.384 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.244 32.639 37.034 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.756 31.197 37.028 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.975 30.998 37.899 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.659 31.447 39.292 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.891 30.753 40.270 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.865 32.672 39.473 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.201 33.189 38.432 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.561 34.519 38.578 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.427 35.513 37.852 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.736 35.082 36.426 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.865 35.295 35.803 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.148 33.608 36.275 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.135 33.505 36.713 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.344 33.287 34.799 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.462 34.131 34.212 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.234 35.604 34.489 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.953 35.827 35.953 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.783 35.415 36.541 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.053 37.314 36.143 1.00 0.00 LIG ATOM 7492 C17 LIG 1 97.330 37.597 35.378 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.449 36.442 34.420 1.00 0.00 LIG ATOM 7494 O2 LIG 1 98.361 36.237 33.634 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.212 36.242 33.550 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.117 32.223 37.087 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.889 31.875 35.539 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.562 33.538 36.004 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.971 30.854 36.015 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.957 30.546 37.398 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.840 31.546 37.524 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.234 29.937 37.935 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.847 33.124 40.457 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.487 34.822 39.626 1.00 0.00 LIG ATOM 7505 H13 LIG 1 92.547 34.514 38.181 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.361 35.629 38.407 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.939 36.491 37.851 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.419 33.469 34.257 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.602 32.237 34.650 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.543 33.954 33.136 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.408 33.810 34.659 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.143 37.611 37.191 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.199 37.838 35.705 1.00 0.00 LIG ATOM 7514 H22 LIG 1 98.182 37.553 36.058 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.283 38.553 34.851 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.242 35.750 32.574 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.377 37.309 33.367 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.202 36.160 33.948 1.00 0.00 LIG TER REMARK Energy: 8.38947 REMARK SimpleFitness: 8.38947 REMARK FullFitness: -2159.9756 REMARK InterFull: -32.3963 REMARK IntraFull: 39.8488 REMARK solvFull: -2467.95 REMARK surfFull: 300.522 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.95 REMARK deltaGcompsolvnonpol: 300.522 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47293 REMARK deltaGligsolvnonpol: 11.3068 REMARK deltaGvdw: -32.3963 REMARK deltaGelec: 0.0 REMARK deltaG: -7.04437 REMARK Cluster: 22 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 92.887 32.532 36.349 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.268 32.577 36.974 1.00 0.00 LIG ATOM 7474 C3 LIG 1 94.772 31.133 36.915 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.015 30.912 37.745 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.718 31.302 39.159 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.952 30.562 40.100 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.945 32.534 39.397 1.00 0.00 LIG ATOM 7479 C7 LIG 1 94.255 33.084 38.389 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.610 34.406 38.585 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.458 35.425 37.870 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.751 35.035 36.428 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.872 35.261 35.821 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.166 33.566 36.233 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.157 33.454 36.659 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.350 33.280 34.750 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.458 34.142 34.173 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.226 35.608 34.487 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.960 35.796 35.958 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.797 35.376 36.528 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.058 37.281 36.178 1.00 0.00 LIG ATOM 7492 C17 LIG 1 97.326 37.586 35.405 1.00 0.00 LIG ATOM 7493 C18 LIG 1 97.439 36.450 34.425 1.00 0.00 LIG ATOM 7494 O2 LIG 1 98.352 36.251 33.638 1.00 0.00 LIG ATOM 7495 C19 LIG 1 95.193 36.263 33.573 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.140 32.170 37.055 1.00 0.00 LIG ATOM 7497 H5 LIG 1 92.881 31.865 35.485 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.568 33.515 36.005 1.00 0.00 LIG ATOM 7499 H7 LIG 1 94.956 30.816 35.887 1.00 0.00 LIG ATOM 7500 H8 LIG 1 93.981 30.476 37.292 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.865 31.488 37.376 1.00 0.00 LIG ATOM 7502 H10 LIG 1 96.286 29.853 37.734 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.949 32.954 40.395 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.553 34.676 39.643 1.00 0.00 LIG ATOM 7505 H13 LIG 1 92.587 34.408 38.207 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.398 35.533 38.415 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.963 36.400 37.902 1.00 0.00 LIG ATOM 7508 H16 LIG 1 94.420 33.468 34.221 1.00 0.00 LIG ATOM 7509 H17 LIG 1 95.614 32.236 34.575 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.529 33.992 33.092 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.410 33.815 34.602 1.00 0.00 LIG ATOM 7512 H20 LIG 1 96.158 37.555 37.232 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.197 37.810 35.762 1.00 0.00 LIG ATOM 7514 H22 LIG 1 98.186 37.536 36.074 1.00 0.00 LIG ATOM 7515 H23 LIG 1 97.269 38.551 34.895 1.00 0.00 LIG ATOM 7516 H24 LIG 1 95.350 37.336 33.416 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.220 35.798 32.584 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.186 36.162 33.975 1.00 0.00 LIG TER REMARK Energy: 4.16854 REMARK SimpleFitness: 4.16854 REMARK FullFitness: -2166.2795 REMARK InterFull: -25.729 REMARK IntraFull: 30.5335 REMARK solvFull: -2473.74 REMARK surfFull: 302.656 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.74 REMARK deltaGcompsolvnonpol: 302.656 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46366 REMARK deltaGligsolvnonpol: 11.0577 REMARK deltaGvdw: -25.729 REMARK deltaGelec: 0.0 REMARK deltaG: -6.54312 REMARK Cluster: 23 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 74.574 47.324 28.653 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.021 46.828 28.690 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.657 47.425 27.432 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.947 46.739 27.046 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.670 45.287 26.798 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.342 44.628 26.021 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.773 44.604 27.751 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.069 45.321 28.641 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.414 44.623 29.785 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.112 45.046 31.062 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.097 46.559 31.213 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.058 46.870 31.333 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.735 47.242 29.994 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.768 46.885 29.942 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.832 48.761 30.191 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.488 49.164 31.504 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.793 48.476 32.656 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.900 46.989 32.417 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.948 46.742 32.205 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.581 46.364 33.751 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.303 47.260 34.736 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.484 48.541 33.977 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.984 49.555 34.443 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.379 49.022 32.870 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.051 46.925 27.779 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.542 48.413 28.578 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.998 47.038 29.536 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.829 48.497 27.538 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.950 47.321 26.602 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.704 46.830 27.829 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.330 47.176 26.121 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.811 43.522 27.780 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.475 43.534 29.686 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.351 44.873 29.832 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.149 44.692 31.055 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.615 44.572 31.912 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.838 49.203 30.143 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.411 49.210 29.382 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.443 50.250 31.628 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.545 48.885 31.482 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.918 45.326 33.826 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.504 46.389 33.938 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.288 46.858 34.989 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.702 47.420 35.635 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.746 48.892 31.990 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.420 50.094 33.084 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.869 48.548 33.713 1.00 0.00 LIG TER REMARK Energy: 4.16854 REMARK SimpleFitness: 4.16854 REMARK FullFitness: -2166.2795 REMARK InterFull: -25.729 REMARK IntraFull: 30.5335 REMARK solvFull: -2473.74 REMARK surfFull: 302.656 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.74 REMARK deltaGcompsolvnonpol: 302.656 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46366 REMARK deltaGligsolvnonpol: 11.0577 REMARK deltaGvdw: -25.729 REMARK deltaGelec: 0.0 REMARK deltaG: -6.54312 REMARK Cluster: 23 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 74.574 47.324 28.653 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.021 46.828 28.690 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.657 47.425 27.432 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.947 46.739 27.046 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.670 45.287 26.798 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.342 44.628 26.021 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.773 44.604 27.751 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.069 45.321 28.641 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.414 44.623 29.785 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.112 45.046 31.062 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.097 46.559 31.213 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.058 46.870 31.333 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.735 47.242 29.994 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.768 46.885 29.942 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.832 48.761 30.191 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.488 49.164 31.504 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.793 48.476 32.656 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.900 46.989 32.417 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.948 46.742 32.205 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.581 46.364 33.751 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.303 47.260 34.736 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.484 48.541 33.977 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.984 49.555 34.443 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.379 49.022 32.870 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.051 46.925 27.779 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.542 48.413 28.578 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.998 47.038 29.536 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.829 48.497 27.538 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.950 47.321 26.602 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.704 46.830 27.829 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.330 47.176 26.121 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.811 43.522 27.780 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.475 43.534 29.686 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.351 44.873 29.832 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.149 44.692 31.055 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.615 44.572 31.912 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.838 49.203 30.143 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.411 49.210 29.382 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.443 50.250 31.628 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.545 48.885 31.482 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.918 45.326 33.826 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.504 46.389 33.938 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.288 46.858 34.989 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.702 47.420 35.635 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.746 48.892 31.990 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.420 50.094 33.084 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.869 48.548 33.713 1.00 0.00 LIG TER REMARK Energy: 4.59478 REMARK SimpleFitness: 4.59478 REMARK FullFitness: -2166.1016 REMARK InterFull: -25.6874 REMARK IntraFull: 30.6989 REMARK solvFull: -2473.62 REMARK surfFull: 302.507 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.62 REMARK deltaGcompsolvnonpol: 302.507 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47176 REMARK deltaGligsolvnonpol: 11.0523 REMARK deltaGvdw: -25.6874 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5449386 REMARK Cluster: 23 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 74.218 47.369 28.851 1.00 0.00 LIG ATOM 7473 C2 LIG 1 75.647 46.829 28.759 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.188 47.426 27.457 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.414 46.703 26.949 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.059 45.267 26.705 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.624 44.601 25.850 1.00 0.00 LIG ATOM 7478 C6 LIG 1 76.234 44.598 27.729 1.00 0.00 LIG ATOM 7479 C7 LIG 1 75.641 45.322 28.689 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.074 44.628 29.883 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.895 45.015 31.097 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.930 46.525 31.263 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.910 46.855 31.460 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.488 47.201 30.001 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.498 46.804 29.858 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.660 48.712 30.201 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.403 49.091 31.476 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.759 48.415 32.663 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.828 46.929 32.408 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.853 46.665 32.119 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.595 46.301 33.758 1.00 0.00 LIG ATOM 7492 C17 LIG 1 77.405 47.176 34.693 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.525 48.469 33.943 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.033 49.484 34.394 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.368 48.983 32.957 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.612 47.000 28.019 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.212 48.461 28.792 1.00 0.00 LIG ATOM 7498 H6 LIG 1 73.707 47.087 29.774 1.00 0.00 LIG ATOM 7499 H7 LIG 1 76.403 48.491 27.559 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.408 47.357 26.690 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.239 46.753 27.665 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.731 47.140 25.999 1.00 0.00 LIG ATOM 7503 H11 LIG 1 76.237 43.514 27.739 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.094 43.539 29.769 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.028 44.909 30.029 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.918 44.637 30.994 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.464 44.542 31.983 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.682 49.189 30.213 1.00 0.00 LIG ATOM 7509 H17 LIG 1 77.206 49.143 29.359 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.398 50.177 31.607 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.450 48.784 31.392 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.915 45.257 33.803 1.00 0.00 LIG ATOM 7513 H21 LIG 1 75.536 46.351 34.021 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.406 46.767 34.854 1.00 0.00 LIG ATOM 7515 H23 LIG 1 76.882 47.322 35.641 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.678 48.855 32.120 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.436 50.056 33.158 1.00 0.00 LIG ATOM 7518 H26 LIG 1 74.905 48.523 33.835 1.00 0.00 LIG TER REMARK Energy: 4.00071 REMARK SimpleFitness: 4.00071 REMARK FullFitness: -2165.9595 REMARK InterFull: -27.378 REMARK IntraFull: 30.7345 REMARK solvFull: -2471.13 REMARK surfFull: 301.814 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.13 REMARK deltaGcompsolvnonpol: 301.814 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44585 REMARK deltaGligsolvnonpol: 11.0867 REMARK deltaGvdw: -27.378 REMARK deltaGelec: 0.0 REMARK deltaG: -6.6228642 REMARK Cluster: 24 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 98.656 32.463 32.655 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.248 32.833 32.195 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.113 32.164 30.825 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.961 32.712 30.012 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.163 34.184 29.813 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.714 34.771 28.840 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.643 34.959 30.972 1.00 0.00 LIG ATOM 7479 C7 LIG 1 97.090 34.327 32.067 1.00 0.00 LIG ATOM 7480 C8 LIG 1 97.281 35.098 33.328 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.225 34.656 34.318 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.267 33.153 34.533 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.200 32.922 35.049 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.182 32.371 33.211 1.00 0.00 LIG ATOM 7485 H2 LIG 1 95.200 32.591 32.781 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.195 30.861 33.483 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.104 30.433 34.455 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.195 31.243 35.729 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.080 32.699 35.352 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.199 32.822 34.711 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.741 33.411 36.640 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.733 32.476 37.292 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.019 31.152 36.642 1.00 0.00 LIG ATOM 7494 O2 LIG 1 93.481 30.101 36.958 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.432 30.865 36.548 1.00 0.00 LIG ATOM 7496 H4 LIG 1 99.412 32.959 32.040 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.820 31.386 32.563 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.843 32.731 33.694 1.00 0.00 LIG ATOM 7499 H7 LIG 1 97.016 31.081 30.916 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.038 32.334 30.263 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.002 32.545 30.508 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.946 32.234 29.030 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.499 36.032 30.943 1.00 0.00 LIG ATOM 7504 H12 LIG 1 97.186 36.175 33.165 1.00 0.00 LIG ATOM 7505 H13 LIG 1 98.281 34.932 33.732 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.234 34.944 33.954 1.00 0.00 LIG ATOM 7507 H15 LIG 1 96.384 35.177 35.266 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.166 30.558 33.879 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.048 30.305 32.555 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.195 29.366 34.677 1.00 0.00 LIG ATOM 7511 H19 LIG 1 94.126 30.580 33.989 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.316 34.404 36.473 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.626 33.518 37.271 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.708 32.771 37.053 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.881 32.420 38.373 1.00 0.00 LIG ATOM 7516 H24 LIG 1 97.363 31.046 36.007 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.403 29.800 36.798 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.489 31.411 37.494 1.00 0.00 LIG TER REMARK Energy: 4.00065 REMARK SimpleFitness: 4.00065 REMARK FullFitness: -2165.9583 REMARK InterFull: -27.371 REMARK IntraFull: 30.7317 REMARK solvFull: -2471.13 REMARK surfFull: 301.811 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.13 REMARK deltaGcompsolvnonpol: 301.811 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44534 REMARK deltaGligsolvnonpol: 11.087 REMARK deltaGvdw: -27.371 REMARK deltaGelec: 0.0 REMARK deltaG: -6.622545 REMARK Cluster: 24 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 98.641 32.480 32.650 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.232 32.852 32.196 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.094 32.191 30.822 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.940 32.742 30.015 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.139 34.215 29.824 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.684 34.807 28.857 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.623 34.985 30.986 1.00 0.00 LIG ATOM 7479 C7 LIG 1 97.074 34.346 32.076 1.00 0.00 LIG ATOM 7480 C8 LIG 1 97.270 35.110 33.340 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.217 34.664 34.332 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.259 33.160 34.539 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.194 32.925 35.050 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.169 32.385 33.212 1.00 0.00 LIG ATOM 7485 H2 LIG 1 95.186 32.607 32.786 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.181 30.873 33.475 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.094 30.441 34.449 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.190 31.244 35.727 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.074 32.702 35.359 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.191 32.830 34.722 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.740 33.407 36.652 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.735 32.469 37.302 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.017 31.149 36.644 1.00 0.00 LIG ATOM 7494 O2 LIG 1 93.479 30.097 36.955 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.429 30.860 36.540 1.00 0.00 LIG ATOM 7496 H4 LIG 1 99.396 32.980 32.035 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.806 31.403 32.552 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.832 32.743 33.690 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.998 31.107 30.907 1.00 0.00 LIG ATOM 7500 H8 LIG 1 98.018 32.364 30.259 1.00 0.00 LIG ATOM 7501 H9 LIG 1 94.982 32.570 30.512 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.924 32.270 29.030 1.00 0.00 LIG ATOM 7503 H11 LIG 1 96.479 36.057 30.963 1.00 0.00 LIG ATOM 7504 H12 LIG 1 97.174 36.188 33.184 1.00 0.00 LIG ATOM 7505 H13 LIG 1 98.271 34.942 33.740 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.225 34.955 33.974 1.00 0.00 LIG ATOM 7507 H15 LIG 1 96.380 35.179 35.282 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.154 30.567 33.866 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.030 30.323 32.545 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.184 29.372 34.665 1.00 0.00 LIG ATOM 7511 H19 LIG 1 94.114 30.592 33.987 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.316 34.402 36.492 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.628 33.510 37.280 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.709 32.766 37.068 1.00 0.00 LIG ATOM 7515 H23 LIG 1 93.886 32.408 38.382 1.00 0.00 LIG ATOM 7516 H24 LIG 1 97.358 31.042 35.996 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.400 29.795 36.786 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.492 31.403 37.488 1.00 0.00 LIG TER REMARK Energy: 3.9983 REMARK SimpleFitness: 3.9983 REMARK FullFitness: -2165.5586 REMARK InterFull: -26.1969 REMARK IntraFull: 29.5825 REMARK solvFull: -2470.75 REMARK surfFull: 301.806 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.75 REMARK deltaGcompsolvnonpol: 301.806 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45355 REMARK deltaGligsolvnonpol: 10.8364 REMARK deltaGvdw: -26.1969 REMARK deltaGelec: 0.0 REMARK deltaG: -6.46449 REMARK Cluster: 24 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 98.247 33.131 32.385 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.754 33.402 32.242 1.00 0.00 LIG ATOM 7474 C3 LIG 1 96.286 32.784 30.922 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.607 33.642 29.718 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.955 34.978 29.889 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.567 35.643 28.939 1.00 0.00 LIG ATOM 7478 C6 LIG 1 96.057 35.600 31.219 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.495 34.888 32.268 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.707 35.563 33.583 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.833 34.942 34.638 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.083 33.452 34.730 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.086 33.295 35.131 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.939 32.753 33.375 1.00 0.00 LIG ATOM 7485 H2 LIG 1 94.890 32.857 33.091 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.168 31.246 33.527 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.216 30.625 34.542 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.313 31.357 35.862 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.029 32.817 35.606 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.087 32.892 35.048 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.727 33.414 36.957 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.857 32.350 37.597 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.214 31.101 36.840 1.00 0.00 LIG ATOM 7494 O2 LIG 1 93.756 29.994 37.081 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.637 31.052 36.563 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.832 33.732 31.683 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.473 32.081 32.181 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.601 33.355 33.393 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.203 32.627 30.957 1.00 0.00 LIG ATOM 7500 H8 LIG 1 96.743 31.801 30.782 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.202 33.176 28.816 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.684 33.785 29.600 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.811 36.650 31.291 1.00 0.00 LIG ATOM 7504 H12 LIG 1 96.477 36.631 33.531 1.00 0.00 LIG ATOM 7505 H13 LIG 1 97.757 35.478 33.876 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.782 35.131 34.405 1.00 0.00 LIG ATOM 7507 H15 LIG 1 96.039 35.420 35.600 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.199 31.052 33.834 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.018 30.733 32.575 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.453 29.567 34.681 1.00 0.00 LIG ATOM 7511 H19 LIG 1 94.192 30.677 34.160 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.202 34.372 36.891 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.641 33.562 37.536 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.796 32.566 37.443 1.00 0.00 LIG ATOM 7515 H23 LIG 1 94.084 32.249 38.661 1.00 0.00 LIG ATOM 7516 H24 LIG 1 96.765 29.972 36.675 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.684 31.482 37.568 1.00 0.00 LIG ATOM 7518 H26 LIG 1 97.498 31.423 36.003 1.00 0.00 LIG TER REMARK Energy: 5.59104 REMARK SimpleFitness: 5.59104 REMARK FullFitness: -2163.308 REMARK InterFull: -18.7402 REMARK IntraFull: 28.7728 REMARK solvFull: -2475.2 REMARK surfFull: 301.859 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.2 REMARK deltaGcompsolvnonpol: 301.859 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46087 REMARK deltaGligsolvnonpol: 10.7968 REMARK deltaGvdw: -18.7402 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0222144 REMARK Cluster: 24 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 98.259 34.159 32.317 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.743 34.032 32.214 1.00 0.00 LIG ATOM 7474 C3 LIG 1 96.395 33.751 30.750 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.421 34.992 29.886 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.462 35.997 30.441 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.889 36.809 29.729 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.460 36.181 31.904 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.105 35.310 32.694 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.191 35.573 34.163 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.597 34.426 34.945 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.259 33.115 34.569 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.297 33.144 34.907 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.194 32.866 33.059 1.00 0.00 LIG ATOM 7485 H2 LIG 1 95.132 32.780 32.813 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.808 31.505 32.706 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.151 30.362 33.469 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.193 30.642 34.954 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.506 31.962 35.198 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.523 31.937 34.710 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.216 31.982 36.681 1.00 0.00 LIG ATOM 7492 C17 LIG 1 94.769 30.557 36.966 1.00 0.00 LIG ATOM 7493 C18 LIG 1 95.326 29.779 35.811 1.00 0.00 LIG ATOM 7494 O2 LIG 1 95.213 28.569 35.684 1.00 0.00 LIG ATOM 7495 C19 LIG 1 97.616 30.540 35.498 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.620 35.050 31.795 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.758 33.296 31.869 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.587 34.230 33.355 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.396 33.307 30.694 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.090 33.018 30.331 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.103 34.738 28.871 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.419 35.438 29.847 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.979 37.069 32.295 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.673 36.497 34.439 1.00 0.00 LIG ATOM 7505 H13 LIG 1 97.238 35.703 34.449 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.522 34.360 34.759 1.00 0.00 LIG ATOM 7507 H15 LIG 1 95.728 34.620 36.013 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.880 31.512 32.919 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.705 31.293 31.640 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.656 29.418 33.246 1.00 0.00 LIG ATOM 7511 H19 LIG 1 95.113 30.256 33.138 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.444 32.708 36.950 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.117 32.217 37.251 1.00 0.00 LIG ATOM 7514 H22 LIG 1 93.679 30.476 36.954 1.00 0.00 LIG ATOM 7515 H23 LIG 1 95.177 30.192 37.911 1.00 0.00 LIG ATOM 7516 H24 LIG 1 98.017 29.539 35.314 1.00 0.00 LIG ATOM 7517 H25 LIG 1 97.665 30.709 36.577 1.00 0.00 LIG ATOM 7518 H26 LIG 1 98.295 31.253 35.026 1.00 0.00 LIG TER REMARK Energy: 13.8455 REMARK SimpleFitness: 13.8455 REMARK FullFitness: -2155.3801 REMARK InterFull: -27.0784 REMARK IntraFull: 40.1322 REMARK solvFull: -2470.15 REMARK surfFull: 301.716 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.15 REMARK deltaGcompsolvnonpol: 301.716 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47583 REMARK deltaGligsolvnonpol: 10.8254 REMARK deltaGvdw: -27.0784 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5172634 REMARK Cluster: 24 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 98.272 33.894 32.587 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.760 33.876 32.383 1.00 0.00 LIG ATOM 7474 C3 LIG 1 96.482 33.190 31.044 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.863 34.044 29.850 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.174 35.372 29.915 1.00 0.00 LIG ATOM 7477 O1 LIG 1 96.005 36.064 28.923 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.862 35.927 31.245 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.184 35.272 32.370 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.751 35.890 33.670 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.336 35.241 34.903 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.244 33.719 34.892 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.188 33.354 35.300 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.022 33.124 33.499 1.00 0.00 LIG ATOM 7485 H2 LIG 1 94.960 33.219 33.266 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.231 31.612 33.571 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.189 30.990 34.498 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.230 31.650 35.862 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.087 33.151 35.696 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.179 33.354 35.115 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.766 33.662 37.080 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.770 32.633 37.593 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.052 31.421 36.750 1.00 0.00 LIG ATOM 7494 O2 LIG 1 93.522 30.332 36.915 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.458 31.170 36.636 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.786 34.385 31.758 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.666 32.878 32.672 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.553 34.444 33.484 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.417 32.945 30.977 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.032 32.248 30.980 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.546 33.544 28.931 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.941 34.213 29.801 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.366 36.889 31.271 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.665 35.842 33.750 1.00 0.00 LIG ATOM 7505 H13 LIG 1 96.015 36.952 33.689 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.883 35.672 35.798 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.393 35.516 34.953 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.241 31.392 33.926 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.123 31.140 32.594 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.364 29.915 34.593 1.00 0.00 LIG ATOM 7511 H19 LIG 1 94.195 31.113 34.057 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.333 34.665 37.068 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.656 33.681 37.713 1.00 0.00 LIG ATOM 7514 H22 LIG 1 93.932 32.419 38.652 1.00 0.00 LIG ATOM 7515 H23 LIG 1 92.741 32.955 37.414 1.00 0.00 LIG ATOM 7516 H24 LIG 1 97.392 31.445 36.142 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.445 30.079 36.719 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.494 31.561 37.657 1.00 0.00 LIG TER REMARK Energy: 13.9093 REMARK SimpleFitness: 13.9093 REMARK FullFitness: -2155.301 REMARK InterFull: -27.1638 REMARK IntraFull: 40.2267 REMARK solvFull: -2470.07 REMARK surfFull: 301.706 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2470.07 REMARK deltaGcompsolvnonpol: 301.706 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47644 REMARK deltaGligsolvnonpol: 10.8274 REMARK deltaGvdw: -27.1638 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5215554 REMARK Cluster: 24 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 98.267 33.918 32.604 1.00 0.00 LIG ATOM 7473 C2 LIG 1 96.754 33.895 32.397 1.00 0.00 LIG ATOM 7474 C3 LIG 1 96.477 33.207 31.059 1.00 0.00 LIG ATOM 7475 C4 LIG 1 96.849 34.063 29.863 1.00 0.00 LIG ATOM 7476 C5 LIG 1 96.159 35.391 29.932 1.00 0.00 LIG ATOM 7477 O1 LIG 1 95.992 36.085 28.941 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.845 35.942 31.262 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.171 35.288 32.385 1.00 0.00 LIG ATOM 7480 C8 LIG 1 95.736 35.903 33.686 1.00 0.00 LIG ATOM 7481 C9 LIG 1 96.331 35.258 34.917 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.245 33.736 34.906 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.191 33.372 35.311 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.019 33.141 33.514 1.00 0.00 LIG ATOM 7485 H2 LIG 1 94.956 33.235 33.285 1.00 0.00 LIG ATOM 7486 C12 LIG 1 96.229 31.629 33.584 1.00 0.00 LIG ATOM 7487 C13 LIG 1 95.189 31.006 34.511 1.00 0.00 LIG ATOM 7488 C14 LIG 1 95.235 31.664 35.876 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.092 33.165 35.713 1.00 0.00 LIG ATOM 7490 H3 LIG 1 94.181 33.369 35.137 1.00 0.00 LIG ATOM 7491 C16 LIG 1 94.777 33.672 37.101 1.00 0.00 LIG ATOM 7492 C17 LIG 1 93.780 32.644 37.612 1.00 0.00 LIG ATOM 7493 C18 LIG 1 94.058 31.433 36.766 1.00 0.00 LIG ATOM 7494 O2 LIG 1 93.528 30.345 36.929 1.00 0.00 LIG ATOM 7495 C19 LIG 1 96.465 31.179 36.644 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.786 34.361 31.751 1.00 0.00 LIG ATOM 7497 H5 LIG 1 98.656 32.906 32.740 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.550 34.512 33.473 1.00 0.00 LIG ATOM 7499 H7 LIG 1 95.414 32.956 30.996 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.033 32.268 30.996 1.00 0.00 LIG ATOM 7501 H9 LIG 1 96.527 33.562 28.947 1.00 0.00 LIG ATOM 7502 H10 LIG 1 97.926 34.234 29.808 1.00 0.00 LIG ATOM 7503 H11 LIG 1 95.341 36.900 31.289 1.00 0.00 LIG ATOM 7504 H12 LIG 1 94.651 35.842 33.771 1.00 0.00 LIG ATOM 7505 H13 LIG 1 95.987 36.967 33.702 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.880 35.688 35.813 1.00 0.00 LIG ATOM 7507 H15 LIG 1 97.388 35.538 34.961 1.00 0.00 LIG ATOM 7508 H16 LIG 1 97.240 31.410 33.936 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.119 31.158 32.606 1.00 0.00 LIG ATOM 7510 H18 LIG 1 95.362 29.930 34.602 1.00 0.00 LIG ATOM 7511 H19 LIG 1 94.195 31.132 34.073 1.00 0.00 LIG ATOM 7512 H20 LIG 1 94.347 34.677 37.094 1.00 0.00 LIG ATOM 7513 H21 LIG 1 95.668 33.687 37.730 1.00 0.00 LIG ATOM 7514 H22 LIG 1 93.944 32.428 38.671 1.00 0.00 LIG ATOM 7515 H23 LIG 1 92.751 32.967 37.435 1.00 0.00 LIG ATOM 7516 H24 LIG 1 97.398 31.470 36.157 1.00 0.00 LIG ATOM 7517 H25 LIG 1 96.459 30.087 36.706 1.00 0.00 LIG ATOM 7518 H26 LIG 1 96.495 31.552 37.673 1.00 0.00 LIG TER REMARK Energy: 5.38674 REMARK SimpleFitness: 5.38674 REMARK FullFitness: -2165.6238 REMARK InterFull: -16.5207 REMARK IntraFull: 28.1027 REMARK solvFull: -2479.64 REMARK surfFull: 302.434 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.64 REMARK deltaGcompsolvnonpol: 302.434 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48133 REMARK deltaGligsolvnonpol: 10.7223 REMARK deltaGvdw: -16.5207 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0212812 REMARK Cluster: 25 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 73.488 47.961 29.562 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.062 47.014 30.616 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.937 46.109 31.117 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.931 46.843 31.976 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.619 47.493 33.137 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.024 47.754 34.171 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.974 48.034 32.921 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.609 47.840 31.756 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.933 48.497 31.532 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.959 47.516 31.027 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.459 46.892 29.742 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.276 47.687 29.017 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.173 46.113 30.033 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.432 45.383 30.807 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.715 45.289 28.819 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.821 44.426 28.227 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.024 45.284 27.912 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.478 45.914 29.204 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.587 45.128 29.962 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.871 46.415 28.904 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.484 45.280 28.096 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.282 44.553 27.568 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.336 43.589 26.820 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.740 46.261 26.768 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.811 48.697 30.007 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.914 47.412 28.812 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.273 48.517 29.043 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.368 45.288 31.701 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.405 45.660 30.275 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.202 46.130 32.370 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.401 47.610 31.405 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.397 48.637 33.715 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.310 48.973 32.443 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.814 49.283 30.785 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.143 46.738 31.773 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.900 48.045 30.859 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.329 45.946 28.037 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.892 44.627 29.097 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.464 43.926 27.322 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.095 43.643 28.940 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.446 46.624 29.809 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.833 47.333 28.311 1.00 0.00 LIG ATOM 7514 H22 LIG 1 80.053 44.601 28.736 1.00 0.00 LIG ATOM 7515 H23 LIG 1 80.102 45.657 27.278 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.428 45.710 25.876 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.942 46.967 27.010 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.618 46.849 26.486 1.00 0.00 LIG TER REMARK Energy: 5.48042 REMARK SimpleFitness: 5.48042 REMARK FullFitness: -2165.1338 REMARK InterFull: -16.9157 REMARK IntraFull: 28.69 REMARK solvFull: -2479.1 REMARK surfFull: 302.192 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.1 REMARK deltaGcompsolvnonpol: 302.192 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48683 REMARK deltaGligsolvnonpol: 10.7112 REMARK deltaGvdw: -16.9157 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0471196 REMARK Cluster: 25 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 73.462 48.085 29.850 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.058 47.100 30.856 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.961 46.128 31.288 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.889 46.796 32.121 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.496 47.465 33.317 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.833 47.724 34.311 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.860 48.012 33.195 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.553 47.873 32.056 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.876 48.558 31.932 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.933 47.655 31.353 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.459 47.138 30.013 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.238 47.992 29.371 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.210 46.280 30.235 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.493 45.517 30.967 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.793 45.509 28.971 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.945 44.773 28.304 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.078 45.736 28.043 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.523 46.275 29.378 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.702 45.436 30.061 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.871 46.897 29.095 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.532 45.900 28.154 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.370 45.127 27.608 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.467 44.236 26.777 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.700 46.791 27.000 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.779 48.792 30.329 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.891 47.561 29.079 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.235 48.673 29.351 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.408 45.315 31.870 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.482 45.675 30.417 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.185 46.040 32.478 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.338 47.541 31.542 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.238 48.582 34.034 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.225 48.945 32.895 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.763 49.413 31.265 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.134 46.818 32.028 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.860 48.223 31.243 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.343 46.182 28.240 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.027 44.770 29.217 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.610 44.316 27.369 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.285 43.961 28.955 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.460 47.050 30.002 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.753 47.868 28.604 1.00 0.00 LIG ATOM 7514 H22 LIG 1 80.189 45.217 28.699 1.00 0.00 LIG ATOM 7515 H23 LIG 1 80.074 46.405 27.350 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.385 46.302 26.074 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.876 47.428 27.327 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.535 47.450 26.741 1.00 0.00 LIG TER REMARK Energy: 6.52523 REMARK SimpleFitness: 6.52523 REMARK FullFitness: -2164.6482 REMARK InterFull: -15.812 REMARK IntraFull: 28.5397 REMARK solvFull: -2480.0 REMARK surfFull: 302.624 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.0 REMARK deltaGcompsolvnonpol: 302.624 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47953 REMARK deltaGligsolvnonpol: 10.6994 REMARK deltaGvdw: -15.812 REMARK deltaGelec: 0.0 REMARK deltaG: -5.9562464 REMARK Cluster: 25 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 73.351 47.951 29.424 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.916 46.950 30.433 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.772 46.045 30.895 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.779 46.760 31.789 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.474 47.370 32.969 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.878 47.635 34.001 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.842 47.884 32.775 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.478 47.719 31.603 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.811 48.368 31.410 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.823 47.428 30.804 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.285 46.878 29.502 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.064 47.711 28.834 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.022 46.067 29.810 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.313 45.330 30.566 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.541 45.246 28.602 1.00 0.00 LIG ATOM 7487 C13 LIG 1 75.651 44.455 27.922 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.791 45.379 27.568 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.303 45.965 28.859 1.00 0.00 LIG ATOM 7490 H3 LIG 1 77.488 45.151 29.569 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.657 46.539 28.505 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.252 45.505 27.562 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.054 44.726 27.109 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.100 43.805 26.306 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.387 46.387 26.489 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.652 48.647 29.896 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.806 47.442 28.626 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.135 48.554 28.961 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.183 45.187 31.436 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.229 45.650 30.033 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.044 46.042 32.163 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.253 47.549 31.247 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.271 48.455 33.588 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.210 48.761 32.350 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.690 49.216 30.734 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.037 46.606 31.493 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.757 47.972 30.639 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.071 45.894 27.862 1.00 0.00 LIG ATOM 7509 H17 LIG 1 73.773 44.535 28.913 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.266 43.962 27.025 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.002 43.667 28.595 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.291 46.694 29.382 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.546 47.502 27.998 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.937 44.834 28.087 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.748 45.980 26.712 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.562 47.029 26.804 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.063 45.856 25.588 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.212 47.041 26.193 1.00 0.00 LIG TER REMARK Energy: 8.47043 REMARK SimpleFitness: 8.47043 REMARK FullFitness: -2163.7483 REMARK InterFull: -17.0127 REMARK IntraFull: 30.4894 REMARK solvFull: -2479.56 REMARK surfFull: 302.335 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.56 REMARK deltaGcompsolvnonpol: 302.335 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47137 REMARK deltaGligsolvnonpol: 11.0445 REMARK deltaGvdw: -17.0127 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1033936 REMARK Cluster: 25 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 73.053 48.211 28.733 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.897 46.983 29.629 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.455 46.526 29.397 1.00 0.00 LIG ATOM 7475 C4 LIG 1 70.953 45.591 30.474 1.00 0.00 LIG ATOM 7476 C5 LIG 1 71.013 46.307 31.788 1.00 0.00 LIG ATOM 7477 O1 LIG 1 70.210 46.084 32.682 1.00 0.00 LIG ATOM 7478 C6 LIG 1 72.237 47.082 32.069 1.00 0.00 LIG ATOM 7479 C7 LIG 1 73.106 47.343 31.079 1.00 0.00 LIG ATOM 7480 C8 LIG 1 74.459 47.873 31.414 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.488 46.815 31.071 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.371 46.385 29.618 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.639 47.241 28.996 1.00 0.00 LIG ATOM 7484 C11 LIG 1 73.948 45.903 29.289 1.00 0.00 LIG ATOM 7485 H2 LIG 1 73.757 45.035 29.929 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.864 45.386 27.845 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.920 44.334 27.528 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.296 44.861 27.865 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.299 45.227 29.329 1.00 0.00 LIG ATOM 7490 H3 LIG 1 75.918 44.373 29.903 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.760 45.355 29.687 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.401 44.181 28.960 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.402 43.855 27.888 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.560 42.987 27.044 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.718 45.975 26.903 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.414 49.027 29.077 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.755 47.979 27.707 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.075 48.593 28.704 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.334 46.058 28.419 1.00 0.00 LIG ATOM 7500 H8 LIG 1 70.808 47.410 29.385 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.552 44.679 30.535 1.00 0.00 LIG ATOM 7502 H10 LIG 1 69.910 45.327 30.277 1.00 0.00 LIG ATOM 7503 H11 LIG 1 72.444 47.327 33.103 1.00 0.00 LIG ATOM 7504 H12 LIG 1 74.545 48.126 32.476 1.00 0.00 LIG ATOM 7505 H13 LIG 1 74.662 48.791 30.857 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.353 45.944 31.719 1.00 0.00 LIG ATOM 7507 H15 LIG 1 76.487 47.213 31.270 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.966 46.215 27.141 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.886 44.939 27.658 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.869 44.058 26.471 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.714 43.428 28.106 1.00 0.00 LIG ATOM 7512 H20 LIG 1 77.935 45.303 30.764 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.166 46.303 29.322 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.501 43.316 29.622 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.365 44.456 28.524 1.00 0.00 LIG ATOM 7516 H24 LIG 1 76.711 45.601 25.875 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.730 46.339 27.100 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.048 46.836 26.940 1.00 0.00 LIG TER REMARK Energy: 8.60758 REMARK SimpleFitness: 8.60758 REMARK FullFitness: -2162.7031 REMARK InterFull: -16.4758 REMARK IntraFull: 30.6615 REMARK solvFull: -2479.49 REMARK surfFull: 302.601 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.49 REMARK deltaGcompsolvnonpol: 302.601 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.49335 REMARK deltaGligsolvnonpol: 11.001 REMARK deltaGvdw: -16.4758 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0176883 REMARK Cluster: 25 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 73.455 48.127 28.945 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.646 47.246 30.180 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.215 46.892 30.599 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.113 46.442 32.038 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.616 47.542 32.920 1.00 0.00 LIG ATOM 7477 O1 LIG 1 72.165 47.734 34.042 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.866 48.205 32.512 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.349 48.014 31.272 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.742 48.448 30.959 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.584 47.230 30.652 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.965 46.431 29.519 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.976 47.056 28.625 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.525 46.013 29.868 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.590 45.409 30.779 1.00 0.00 LIG ATOM 7486 C12 LIG 1 73.940 45.085 28.793 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.845 43.906 28.459 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.224 44.401 28.086 1.00 0.00 LIG ATOM 7489 C15 LIG 1 76.758 45.170 29.268 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.656 44.551 30.168 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.241 45.287 28.999 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.612 43.915 28.457 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.296 43.366 27.990 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.162 42.282 27.438 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.211 45.158 26.756 1.00 0.00 LIG ATOM 7496 H4 LIG 1 72.913 49.041 29.204 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.863 47.611 28.187 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.396 48.429 28.481 1.00 0.00 LIG ATOM 7499 H7 LIG 1 71.776 46.137 29.945 1.00 0.00 LIG ATOM 7500 H8 LIG 1 71.588 47.783 30.480 1.00 0.00 LIG ATOM 7501 H9 LIG 1 72.698 45.537 32.220 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.067 46.250 32.292 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.418 48.742 33.272 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.195 48.997 31.792 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.746 49.122 30.100 1.00 0.00 LIG ATOM 7506 H14 LIG 1 76.671 46.598 31.541 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.592 47.557 30.383 1.00 0.00 LIG ATOM 7508 H16 LIG 1 73.737 45.647 27.880 1.00 0.00 LIG ATOM 7509 H17 LIG 1 72.983 44.680 29.126 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.417 43.323 27.638 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.910 43.241 29.325 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.810 45.532 29.899 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.438 46.063 28.254 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.002 43.271 29.250 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.320 43.988 27.628 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.849 44.502 25.959 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.206 45.502 26.456 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.559 46.033 26.781 1.00 0.00 LIG TER REMARK Energy: 12.1932 REMARK SimpleFitness: 12.1932 REMARK FullFitness: -2158.1309 REMARK InterFull: -18.0479 REMARK IntraFull: 35.3699 REMARK solvFull: -2477.67 REMARK surfFull: 302.217 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2477.67 REMARK deltaGcompsolvnonpol: 302.217 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.4506 REMARK deltaGligsolvnonpol: 10.9236 REMARK deltaGvdw: -18.0479 REMARK deltaGelec: 0.0 REMARK deltaG: -6.086642 REMARK Cluster: 25 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 73.281 48.164 29.911 1.00 0.00 LIG ATOM 7473 C2 LIG 1 73.903 47.109 30.829 1.00 0.00 LIG ATOM 7474 C3 LIG 1 72.772 46.159 31.251 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.752 46.840 32.136 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.432 47.437 33.332 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.808 47.709 34.347 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.826 47.916 33.193 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.482 47.809 32.027 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.791 48.518 31.841 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.820 47.733 31.049 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.212 47.200 29.750 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.897 48.085 29.196 1.00 0.00 LIG ATOM 7484 C11 LIG 1 74.995 46.339 30.060 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.553 46.054 29.103 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.430 45.046 30.760 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.800 44.516 30.360 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.217 44.935 28.963 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.138 46.448 28.779 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.716 46.599 27.781 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.574 46.949 28.709 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.343 45.815 28.080 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.671 44.655 28.719 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.149 43.528 28.732 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.427 44.184 27.894 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.021 48.816 29.445 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.716 47.686 29.107 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.596 48.824 30.451 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.148 45.308 31.825 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.270 45.756 30.366 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.026 46.103 32.492 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.216 47.627 31.602 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.243 48.446 34.040 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.224 48.807 32.805 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.596 49.440 31.293 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.221 46.930 31.671 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.652 48.404 30.827 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.685 44.276 30.548 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.424 45.177 31.845 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.804 43.427 30.450 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.536 44.877 31.085 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.993 47.128 29.702 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.664 47.866 28.123 1.00 0.00 LIG ATOM 7514 H22 LIG 1 80.411 45.840 28.310 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.175 45.769 27.001 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.373 44.471 27.897 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.486 43.105 28.068 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.823 44.378 26.892 1.00 0.00 LIG TER REMARK Energy: 12.8714 REMARK SimpleFitness: 12.8714 REMARK FullFitness: -2157.0427 REMARK InterFull: -18.6253 REMARK IntraFull: 36.7387 REMARK solvFull: -2477.43 REMARK surfFull: 302.274 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2477.43 REMARK deltaGcompsolvnonpol: 302.274 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45475 REMARK deltaGligsolvnonpol: 10.8896 REMARK deltaGvdw: -18.6253 REMARK deltaGelec: 0.0 REMARK deltaG: -6.1177163 REMARK Cluster: 25 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 73.421 48.083 29.908 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.155 47.061 30.774 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.128 46.008 31.199 1.00 0.00 LIG ATOM 7475 C4 LIG 1 72.030 46.598 32.064 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.605 47.352 33.233 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.915 47.678 34.188 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.996 47.850 33.144 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.693 47.746 32.007 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.010 48.454 31.914 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.046 47.740 31.074 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.438 47.397 29.716 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.068 48.343 29.313 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.269 46.438 29.911 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.835 46.264 28.923 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.759 45.075 30.413 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.144 44.664 29.926 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.543 45.326 28.618 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.368 46.842 28.632 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.895 47.095 27.677 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.762 47.454 28.590 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.611 46.442 27.863 1.00 0.00 LIG ATOM 7493 C18 LIG 1 79.012 45.176 28.360 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.583 44.095 28.309 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.808 44.698 27.442 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.105 48.788 29.435 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.879 47.570 29.109 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.702 48.676 30.481 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.600 45.216 31.787 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.689 45.535 30.315 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.415 45.786 32.459 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.384 47.272 31.495 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.379 48.388 34.004 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.431 48.635 32.909 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.823 49.429 31.459 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.407 46.850 31.601 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.896 48.416 30.960 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.044 44.311 30.092 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.769 45.052 31.507 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.188 43.575 29.828 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.876 44.920 30.697 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.182 47.586 29.589 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.767 48.425 28.088 1.00 0.00 LIG ATOM 7514 H22 LIG 1 80.668 46.519 28.124 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.465 46.502 26.781 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.730 44.836 27.524 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.001 43.624 27.387 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.125 45.137 26.492 1.00 0.00 LIG TER REMARK Energy: 14.7143 REMARK SimpleFitness: 14.7143 REMARK FullFitness: -2153.746 REMARK InterFull: -18.8061 REMARK IntraFull: 39.2981 REMARK solvFull: -2476.09 REMARK surfFull: 301.852 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.09 REMARK deltaGcompsolvnonpol: 301.852 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43801 REMARK deltaGligsolvnonpol: 10.883 REMARK deltaGvdw: -18.8061 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0931425 REMARK Cluster: 25 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 73.223 48.301 30.197 1.00 0.00 LIG ATOM 7473 C2 LIG 1 74.072 47.340 31.028 1.00 0.00 LIG ATOM 7474 C3 LIG 1 73.165 46.157 31.373 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.965 46.598 32.191 1.00 0.00 LIG ATOM 7476 C5 LIG 1 72.398 47.383 33.398 1.00 0.00 LIG ATOM 7477 O1 LIG 1 71.623 47.640 34.307 1.00 0.00 LIG ATOM 7478 C6 LIG 1 73.746 47.984 33.418 1.00 0.00 LIG ATOM 7479 C7 LIG 1 74.511 47.990 32.320 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.792 48.767 32.379 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.881 48.289 31.447 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.310 48.008 30.062 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.843 48.944 29.751 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.255 46.913 30.147 1.00 0.00 LIG ATOM 7485 H2 LIG 1 74.853 46.782 29.138 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.884 45.574 30.543 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.301 45.356 30.027 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.629 46.179 28.790 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.297 47.660 28.946 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.805 47.953 28.014 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.615 48.419 28.983 1.00 0.00 LIG ATOM 7492 C17 LIG 1 79.558 47.582 28.160 1.00 0.00 LIG ATOM 7493 C18 LIG 1 79.106 46.214 28.534 1.00 0.00 LIG ATOM 7494 O2 LIG 1 79.775 45.213 28.331 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.972 45.592 27.544 1.00 0.00 LIG ATOM 7496 H4 LIG 1 73.826 48.914 29.530 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.542 47.740 29.552 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.620 48.973 30.816 1.00 0.00 LIG ATOM 7499 H7 LIG 1 73.704 45.407 31.958 1.00 0.00 LIG ATOM 7500 H8 LIG 1 72.820 45.669 30.458 1.00 0.00 LIG ATOM 7501 H9 LIG 1 71.423 45.716 32.538 1.00 0.00 LIG ATOM 7502 H10 LIG 1 71.275 47.211 31.606 1.00 0.00 LIG ATOM 7503 H11 LIG 1 74.040 48.496 34.326 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.194 48.787 33.399 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.561 49.799 32.126 1.00 0.00 LIG ATOM 7506 H14 LIG 1 77.370 47.409 31.869 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.635 49.078 31.400 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.251 44.768 30.162 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.899 45.464 31.631 1.00 0.00 LIG ATOM 7510 H18 LIG 1 77.456 44.293 29.825 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.001 45.603 30.830 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.025 48.485 29.994 1.00 0.00 LIG ATOM 7513 H21 LIG 1 78.515 49.433 28.586 1.00 0.00 LIG ATOM 7514 H22 LIG 1 80.603 47.750 28.426 1.00 0.00 LIG ATOM 7515 H23 LIG 1 79.395 47.729 27.088 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.884 45.599 27.628 1.00 0.00 LIG ATOM 7517 H25 LIG 1 77.292 44.558 27.385 1.00 0.00 LIG ATOM 7518 H26 LIG 1 77.244 46.159 26.647 1.00 0.00 LIG TER REMARK Energy: 2.78123 REMARK SimpleFitness: 2.78123 REMARK FullFitness: -2165.526 REMARK InterFull: -31.1372 REMARK IntraFull: 30.8112 REMARK solvFull: -2467.07 REMARK surfFull: 301.87 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.07 REMARK deltaGcompsolvnonpol: 301.87 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44535 REMARK deltaGligsolvnonpol: 11.0769 REMARK deltaGvdw: -31.1372 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7238297 REMARK Cluster: 26 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 74.640 47.519 31.109 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.138 47.740 31.321 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.200 48.637 32.559 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.551 49.280 32.747 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.887 50.088 31.531 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.644 51.044 31.593 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.541 49.517 30.215 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.763 48.428 30.137 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.644 47.696 28.841 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.326 46.347 28.979 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.804 45.570 30.180 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.766 45.299 29.984 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.916 46.413 31.462 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.978 46.648 31.589 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.531 45.605 32.702 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.280 44.284 32.810 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.098 43.485 31.541 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.623 44.318 30.396 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.632 44.655 30.645 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.788 43.340 29.257 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.374 42.111 29.939 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.994 42.301 31.379 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.268 41.515 32.273 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.657 42.992 31.389 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.136 48.470 30.913 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.184 47.089 32.005 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.411 46.854 30.273 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.918 48.094 33.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.457 49.435 32.451 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.330 48.530 32.904 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.521 49.955 33.607 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.014 49.952 29.344 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.110 48.251 28.020 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.594 47.566 28.569 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.405 46.494 29.089 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.172 45.774 28.061 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.457 45.416 32.686 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.737 46.178 33.608 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.917 43.716 33.672 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.342 44.482 32.981 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.450 43.717 28.473 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.821 43.105 28.804 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.465 42.102 29.863 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.947 41.187 29.542 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.943 43.813 31.305 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.373 42.401 32.265 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.521 42.349 30.514 1.00 0.00 LIG TER REMARK Energy: 2.78123 REMARK SimpleFitness: 2.78123 REMARK FullFitness: -2165.526 REMARK InterFull: -31.1372 REMARK IntraFull: 30.8112 REMARK solvFull: -2467.07 REMARK surfFull: 301.87 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.07 REMARK deltaGcompsolvnonpol: 301.87 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44535 REMARK deltaGligsolvnonpol: 11.0769 REMARK deltaGvdw: -31.1372 REMARK deltaGelec: 0.0 REMARK deltaG: -6.7238297 REMARK Cluster: 26 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 74.640 47.519 31.109 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.138 47.740 31.321 1.00 0.00 LIG ATOM 7474 C3 LIG 1 76.200 48.637 32.559 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.551 49.280 32.747 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.887 50.088 31.531 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.644 51.044 31.593 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.541 49.517 30.215 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.763 48.428 30.137 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.644 47.696 28.841 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.326 46.347 28.979 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.804 45.570 30.180 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.766 45.299 29.984 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.916 46.413 31.462 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.978 46.648 31.589 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.531 45.605 32.702 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.280 44.284 32.810 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.098 43.485 31.541 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.623 44.318 30.396 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.632 44.655 30.645 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.788 43.340 29.257 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.374 42.111 29.939 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.994 42.301 31.379 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.268 41.515 32.273 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.657 42.992 31.389 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.136 48.470 30.913 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.184 47.089 32.005 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.411 46.854 30.273 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.918 48.094 33.463 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.457 49.435 32.451 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.330 48.530 32.904 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.521 49.955 33.607 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.014 49.952 29.344 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.110 48.251 28.020 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.594 47.566 28.569 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.405 46.494 29.089 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.172 45.774 28.061 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.457 45.416 32.686 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.737 46.178 33.608 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.917 43.716 33.672 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.342 44.482 32.981 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.450 43.717 28.473 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.821 43.105 28.804 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.465 42.102 29.863 1.00 0.00 LIG ATOM 7515 H23 LIG 1 77.947 41.187 29.542 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.943 43.813 31.305 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.373 42.401 32.265 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.521 42.349 30.514 1.00 0.00 LIG TER REMARK Energy: 3.23091 REMARK SimpleFitness: 3.23091 REMARK FullFitness: -2165.4395 REMARK InterFull: -24.41 REMARK IntraFull: 30.7725 REMARK solvFull: -2474.59 REMARK surfFull: 302.788 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.59 REMARK deltaGcompsolvnonpol: 302.788 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46955 REMARK deltaGligsolvnonpol: 11.0042 REMARK deltaGvdw: -24.41 REMARK deltaGelec: 0.0 REMARK deltaG: -6.452461 REMARK Cluster: 26 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 74.691 48.138 31.323 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.040 47.951 32.020 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.680 47.935 33.509 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.857 48.239 34.404 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.392 49.595 34.055 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.958 50.300 34.878 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.532 49.902 32.620 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.960 49.105 31.706 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.344 49.245 30.270 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.023 47.976 29.804 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.125 46.775 30.043 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.228 46.896 29.433 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.763 46.673 31.534 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.711 46.595 32.079 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.006 45.376 31.844 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.686 44.128 31.300 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.949 44.288 29.821 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.831 45.498 29.653 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.679 45.400 30.333 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.398 45.371 28.259 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.714 43.886 28.144 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.849 43.268 29.202 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.780 42.067 29.417 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.650 44.303 29.012 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.234 49.087 31.620 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.994 47.346 31.609 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.762 48.141 30.234 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.223 46.989 33.806 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.915 48.698 33.691 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.653 47.497 34.292 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.525 48.259 35.445 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.198 50.709 32.346 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.017 50.094 30.110 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.456 49.427 29.663 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.968 47.838 30.339 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.260 48.071 28.742 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.987 45.428 31.454 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.922 45.255 32.924 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.061 43.250 31.483 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.628 43.967 31.832 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.292 45.983 28.113 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.657 45.666 27.512 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.761 43.686 28.384 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.458 43.496 27.156 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.997 45.133 29.288 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.093 43.378 29.186 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.828 44.371 27.935 1.00 0.00 LIG TER REMARK Energy: 3.23006 REMARK SimpleFitness: 3.23006 REMARK FullFitness: -2165.4055 REMARK InterFull: -24.3528 REMARK IntraFull: 30.7994 REMARK solvFull: -2474.62 REMARK surfFull: 302.768 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.62 REMARK deltaGcompsolvnonpol: 302.768 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46918 REMARK deltaGligsolvnonpol: 11.0044 REMARK deltaGvdw: -24.3528 REMARK deltaGelec: 0.0 REMARK deltaG: -6.45082 REMARK Cluster: 26 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 74.690 48.163 31.329 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.034 47.970 32.032 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.666 47.958 33.519 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.840 48.257 34.420 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.385 49.610 34.072 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.949 50.313 34.897 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.534 49.914 32.637 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.963 49.118 31.721 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.356 49.253 30.287 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.028 47.978 29.825 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.120 46.784 30.062 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.227 46.912 29.448 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.753 46.687 31.552 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.698 46.606 32.099 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.987 45.396 31.863 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.656 44.142 31.320 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.922 44.299 29.842 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.816 45.500 29.677 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.660 45.395 30.361 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.390 45.366 28.286 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.695 43.879 28.177 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.813 43.269 29.226 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.728 42.069 29.438 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.625 44.327 29.031 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.236 49.114 31.625 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.988 47.374 31.609 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.766 48.169 30.239 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.203 47.016 33.816 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.904 48.725 33.696 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.633 47.511 34.313 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.502 48.281 35.459 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.206 50.717 32.365 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.036 50.097 30.129 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.473 49.441 29.674 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.969 47.834 30.364 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.270 48.070 28.763 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.968 45.454 31.475 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.905 45.277 32.944 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.023 43.269 31.503 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.596 43.972 31.854 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.289 45.972 28.142 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.654 45.665 27.534 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.738 43.672 28.431 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.449 43.489 27.186 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.979 45.163 29.307 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.059 43.407 29.201 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.807 44.395 27.954 1.00 0.00 LIG TER REMARK Energy: 3.24592 REMARK SimpleFitness: 3.24592 REMARK FullFitness: -2165.3757 REMARK InterFull: -24.2614 REMARK IntraFull: 30.8137 REMARK solvFull: -2474.69 REMARK surfFull: 302.762 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2474.69 REMARK deltaGcompsolvnonpol: 302.762 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46978 REMARK deltaGligsolvnonpol: 11.0049 REMARK deltaGvdw: -24.2614 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4470263 REMARK Cluster: 26 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 74.690 48.192 31.341 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.030 47.990 32.049 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.655 47.971 33.535 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.828 48.263 34.440 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.376 49.616 34.101 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.936 50.316 34.932 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.534 49.926 32.669 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.965 49.136 31.747 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.368 49.276 30.316 1.00 0.00 LIG ATOM 7481 C9 LIG 1 78.035 48.000 29.851 1.00 0.00 LIG ATOM 7482 C10 LIG 1 77.119 46.810 30.078 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.230 46.945 29.461 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.745 46.707 31.566 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.688 46.619 32.117 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.972 45.418 31.867 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.637 44.163 31.320 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.910 44.327 29.843 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.811 45.524 29.689 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.650 45.410 30.377 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.390 45.396 28.300 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.687 43.908 28.183 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.797 43.296 29.224 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.706 42.095 29.430 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.616 44.368 29.028 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.237 49.143 31.640 1.00 0.00 LIG ATOM 7497 H5 LIG 1 73.984 47.404 31.615 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.770 48.203 30.252 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.189 47.028 33.825 1.00 0.00 LIG ATOM 7500 H8 LIG 1 74.895 48.739 33.712 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.619 47.516 34.331 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.486 48.281 35.479 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.211 50.727 32.404 1.00 0.00 LIG ATOM 7504 H12 LIG 1 78.054 50.116 30.166 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.489 49.471 29.699 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.974 47.848 30.393 1.00 0.00 LIG ATOM 7507 H15 LIG 1 78.282 48.095 28.791 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.955 45.482 31.476 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.886 45.293 32.946 1.00 0.00 LIG ATOM 7510 H18 LIG 1 75.998 43.292 31.496 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.574 43.986 31.856 1.00 0.00 LIG ATOM 7512 H20 LIG 1 79.293 45.997 28.165 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.659 45.703 27.547 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.727 43.693 28.440 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.443 43.526 27.188 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.973 45.205 29.307 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.045 43.449 29.188 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.802 44.444 27.952 1.00 0.00 LIG TER REMARK Energy: 3.77336 REMARK SimpleFitness: 3.77336 REMARK FullFitness: -2165.355 REMARK InterFull: -26.7356 REMARK IntraFull: 30.8225 REMARK solvFull: -2471.91 REMARK surfFull: 302.468 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.91 REMARK deltaGcompsolvnonpol: 302.468 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45851 REMARK deltaGligsolvnonpol: 11.0309 REMARK deltaGvdw: -26.7356 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5419097 REMARK Cluster: 26 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 74.606 47.577 31.479 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.058 47.669 31.950 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.931 47.971 33.447 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.203 48.523 34.042 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.562 49.787 33.324 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.202 50.672 33.871 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.434 49.783 31.853 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.781 48.785 31.240 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.882 48.633 29.757 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.598 47.337 29.429 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.936 46.150 30.111 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.938 46.027 29.687 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.862 46.388 31.629 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.893 46.537 31.971 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.366 45.148 32.373 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.124 43.881 32.010 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.090 43.681 30.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.736 44.888 29.880 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.706 45.052 30.353 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.039 44.456 28.464 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.551 43.032 28.637 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.005 42.630 29.975 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.167 41.530 30.482 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.679 43.356 30.020 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.094 48.533 31.624 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.061 46.827 32.058 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.504 47.317 30.424 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.606 47.095 34.011 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.142 48.717 33.586 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.032 47.813 33.960 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.035 48.767 35.093 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.968 50.546 31.301 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.430 49.465 29.305 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.885 48.636 29.309 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.641 47.401 29.753 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.604 47.197 28.345 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.302 45.001 32.178 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.472 45.293 33.450 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.683 43.020 32.520 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.159 43.964 32.355 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.782 45.095 27.980 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.131 44.467 27.854 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.643 43.009 28.682 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.178 42.371 27.851 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.977 44.173 30.200 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.296 42.475 30.544 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.648 43.129 28.951 1.00 0.00 LIG TER REMARK Energy: 3.77336 REMARK SimpleFitness: 3.77336 REMARK FullFitness: -2165.355 REMARK InterFull: -26.7356 REMARK IntraFull: 30.8225 REMARK solvFull: -2471.91 REMARK surfFull: 302.468 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2471.91 REMARK deltaGcompsolvnonpol: 302.468 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45851 REMARK deltaGligsolvnonpol: 11.0309 REMARK deltaGvdw: -26.7356 REMARK deltaGelec: 0.0 REMARK deltaG: -6.5419097 REMARK Cluster: 26 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 74.606 47.577 31.479 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.058 47.669 31.950 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.931 47.971 33.447 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.203 48.523 34.042 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.562 49.787 33.324 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.202 50.672 33.871 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.434 49.783 31.853 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.781 48.785 31.240 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.882 48.633 29.757 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.598 47.337 29.429 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.936 46.150 30.111 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.938 46.027 29.687 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.862 46.388 31.629 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.893 46.537 31.971 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.366 45.148 32.373 1.00 0.00 LIG ATOM 7487 C13 LIG 1 77.124 43.881 32.010 1.00 0.00 LIG ATOM 7488 C14 LIG 1 77.090 43.681 30.514 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.736 44.888 29.880 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.706 45.052 30.353 1.00 0.00 LIG ATOM 7491 C16 LIG 1 78.039 44.456 28.464 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.551 43.032 28.637 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.005 42.630 29.975 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.167 41.530 30.482 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.679 43.356 30.020 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.094 48.533 31.624 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.061 46.827 32.058 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.504 47.317 30.424 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.606 47.095 34.011 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.142 48.717 33.586 1.00 0.00 LIG ATOM 7501 H9 LIG 1 78.032 47.813 33.960 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.035 48.767 35.093 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.968 50.546 31.301 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.430 49.465 29.305 1.00 0.00 LIG ATOM 7505 H13 LIG 1 75.885 48.636 29.309 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.641 47.401 29.753 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.604 47.197 28.345 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.302 45.001 32.178 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.472 45.293 33.450 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.683 43.020 32.520 1.00 0.00 LIG ATOM 7511 H19 LIG 1 78.159 43.964 32.355 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.782 45.095 27.980 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.131 44.467 27.854 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.643 43.009 28.682 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.178 42.371 27.851 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.977 44.173 30.200 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.296 42.475 30.544 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.648 43.129 28.951 1.00 0.00 LIG TER REMARK Energy: 3.78306 REMARK SimpleFitness: 3.78306 REMARK FullFitness: -2164.932 REMARK InterFull: -25.9003 REMARK IntraFull: 30.9794 REMARK solvFull: -2472.44 REMARK surfFull: 302.429 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.44 REMARK deltaGcompsolvnonpol: 302.429 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46409 REMARK deltaGligsolvnonpol: 11.0319 REMARK deltaGvdw: -25.9003 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4987707 REMARK Cluster: 26 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 74.616 47.847 31.464 1.00 0.00 LIG ATOM 7473 C2 LIG 1 76.048 47.864 32.007 1.00 0.00 LIG ATOM 7474 C3 LIG 1 75.862 48.139 33.501 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.127 48.613 34.172 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.584 49.872 33.502 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.243 50.707 34.101 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.525 49.909 32.027 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.856 48.957 31.358 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.024 48.830 29.880 1.00 0.00 LIG ATOM 7481 C9 LIG 1 77.680 47.504 29.546 1.00 0.00 LIG ATOM 7482 C10 LIG 1 76.929 46.341 30.177 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.944 46.275 29.715 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.810 46.556 31.695 1.00 0.00 LIG ATOM 7485 H2 LIG 1 77.833 46.656 32.075 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.237 45.326 32.401 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.946 44.031 32.037 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.946 43.859 30.537 1.00 0.00 LIG ATOM 7489 C15 LIG 1 77.670 45.043 29.949 1.00 0.00 LIG ATOM 7490 H3 LIG 1 78.630 45.151 30.457 1.00 0.00 LIG ATOM 7491 C16 LIG 1 77.999 44.623 28.536 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.440 43.175 28.697 1.00 0.00 LIG ATOM 7493 C18 LIG 1 77.822 42.772 30.004 1.00 0.00 LIG ATOM 7494 O2 LIG 1 77.901 41.651 30.487 1.00 0.00 LIG ATOM 7495 C19 LIG 1 75.535 43.617 29.994 1.00 0.00 LIG ATOM 7496 H4 LIG 1 74.125 48.809 31.640 1.00 0.00 LIG ATOM 7497 H5 LIG 1 74.024 47.084 31.975 1.00 0.00 LIG ATOM 7498 H6 LIG 1 74.558 47.651 30.391 1.00 0.00 LIG ATOM 7499 H7 LIG 1 75.463 47.270 34.026 1.00 0.00 LIG ATOM 7500 H8 LIG 1 75.109 48.925 33.620 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.921 47.863 34.116 1.00 0.00 LIG ATOM 7502 H10 LIG 1 76.916 48.844 35.218 1.00 0.00 LIG ATOM 7503 H11 LIG 1 78.120 50.656 31.518 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.637 49.642 29.473 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.053 48.896 29.384 1.00 0.00 LIG ATOM 7506 H14 LIG 1 78.714 47.503 29.905 1.00 0.00 LIG ATOM 7507 H15 LIG 1 77.719 47.391 28.459 1.00 0.00 LIG ATOM 7508 H16 LIG 1 75.173 45.228 32.176 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.317 45.449 33.483 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.448 43.183 32.517 1.00 0.00 LIG ATOM 7511 H19 LIG 1 77.973 44.058 32.416 1.00 0.00 LIG ATOM 7512 H20 LIG 1 78.787 45.237 28.092 1.00 0.00 LIG ATOM 7513 H21 LIG 1 77.116 44.686 27.893 1.00 0.00 LIG ATOM 7514 H22 LIG 1 79.528 43.102 28.781 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.069 42.547 27.883 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.869 44.465 30.169 1.00 0.00 LIG ATOM 7517 H25 LIG 1 75.092 42.747 30.488 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.529 43.413 28.919 1.00 0.00 LIG TER REMARK Energy: 5.25678 REMARK SimpleFitness: 5.25678 REMARK FullFitness: -2165.3752 REMARK InterFull: -30.0399 REMARK IntraFull: 30.9446 REMARK solvFull: -2467.71 REMARK surfFull: 301.43 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.71 REMARK deltaGcompsolvnonpol: 301.43 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.44047 REMARK deltaGligsolvnonpol: 11.0998 REMARK deltaGvdw: -30.0399 REMARK deltaGelec: 0.0 REMARK deltaG: -6.703276 REMARK Cluster: 27 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 78.325 46.034 29.374 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.584 47.283 29.849 1.00 0.00 LIG ATOM 7474 C3 LIG 1 78.450 48.438 29.345 1.00 0.00 LIG ATOM 7475 C4 LIG 1 78.067 49.756 29.970 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.189 49.668 31.457 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.382 50.662 32.142 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.788 48.403 32.102 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.473 47.336 31.352 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.743 46.198 31.981 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.325 46.193 31.442 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.312 46.156 29.921 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.724 45.194 29.613 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.133 47.312 29.324 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.661 48.236 29.674 1.00 0.00 LIG ATOM 7486 C12 LIG 1 76.030 47.353 27.793 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.593 47.325 27.292 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.863 46.147 27.895 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.905 46.309 29.394 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.581 47.326 29.648 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.826 45.385 29.910 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.690 45.590 28.919 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.385 46.134 27.705 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.837 46.351 26.635 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.392 44.816 27.355 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.344 46.024 29.765 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.413 46.023 28.285 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.846 45.102 29.678 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.412 48.520 28.257 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.496 48.231 29.596 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.037 50.012 29.730 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.734 50.546 29.614 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.625 48.421 33.173 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.712 46.286 33.072 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.241 45.251 31.759 1.00 0.00 LIG ATOM 7506 H14 LIG 1 74.795 47.087 31.787 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.794 45.328 31.847 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.573 46.516 27.352 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.498 48.263 27.410 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.577 47.266 26.200 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.093 48.257 27.570 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.518 45.627 30.930 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.168 44.346 29.893 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.980 46.338 29.281 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.183 44.650 28.688 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.452 44.667 27.573 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.276 44.781 26.268 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.852 43.956 27.761 1.00 0.00 LIG TER REMARK Energy: 5.46854 REMARK SimpleFitness: 5.46854 REMARK FullFitness: -2165.196 REMARK InterFull: -30.2277 REMARK IntraFull: 31.2686 REMARK solvFull: -2467.58 REMARK surfFull: 301.343 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.58 REMARK deltaGcompsolvnonpol: 301.343 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.43823 REMARK deltaGligsolvnonpol: 11.0938 REMARK deltaGvdw: -30.2277 REMARK deltaGelec: 0.0 REMARK deltaG: -6.720893 REMARK Cluster: 27 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 78.190 45.974 29.509 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.517 47.291 29.896 1.00 0.00 LIG ATOM 7474 C3 LIG 1 78.434 48.359 29.300 1.00 0.00 LIG ATOM 7475 C4 LIG 1 78.131 49.738 29.831 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.259 49.755 31.320 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.495 50.788 31.928 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.800 48.564 32.059 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.425 47.462 31.393 1.00 0.00 LIG ATOM 7480 C8 LIG 1 76.642 46.417 32.114 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.221 46.446 31.584 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.200 46.281 30.073 1.00 0.00 LIG ATOM 7483 H1 LIG 1 75.575 45.281 29.852 1.00 0.00 LIG ATOM 7484 C11 LIG 1 76.064 47.350 29.381 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.639 48.318 29.665 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.948 47.285 27.849 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.511 47.241 27.352 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.757 46.136 28.056 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.800 46.438 29.533 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.513 47.485 29.687 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.690 45.606 30.130 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.565 45.748 29.117 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.281 46.133 27.856 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.750 46.229 26.761 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.259 44.750 27.643 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.221 45.956 29.862 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.240 45.862 28.424 1.00 0.00 LIG ATOM 7498 H6 LIG 1 77.687 45.092 29.911 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.385 48.364 28.209 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.472 48.116 29.554 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.115 50.029 29.578 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.835 50.463 29.414 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.646 48.671 33.125 1.00 0.00 LIG ATOM 7504 H12 LIG 1 76.624 46.593 33.195 1.00 0.00 LIG ATOM 7505 H13 LIG 1 77.086 45.430 31.966 1.00 0.00 LIG ATOM 7506 H14 LIG 1 74.743 47.394 31.852 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.648 45.649 32.062 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.473 46.411 27.463 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.430 48.157 27.403 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.491 47.086 26.270 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.029 48.204 27.545 1.00 0.00 LIG ATOM 7512 H20 LIG 1 72.387 45.959 31.120 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.997 44.560 30.220 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.884 46.558 29.394 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.022 44.809 28.986 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.321 44.609 27.854 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.121 44.606 26.567 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.717 43.944 28.146 1.00 0.00 LIG TER REMARK Energy: 5.39278 REMARK SimpleFitness: 5.39278 REMARK FullFitness: -2165.0847 REMARK InterFull: -30.7315 REMARK IntraFull: 31.6339 REMARK solvFull: -2467.05 REMARK surfFull: 301.063 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2467.05 REMARK deltaGcompsolvnonpol: 301.063 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45572 REMARK deltaGligsolvnonpol: 11.0619 REMARK deltaGvdw: -30.7315 REMARK deltaGelec: 0.0 REMARK deltaG: -6.758515 REMARK Cluster: 27 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 77.583 45.795 30.314 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.056 47.226 30.391 1.00 0.00 LIG ATOM 7474 C3 LIG 1 78.125 48.053 29.674 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.991 49.530 29.946 1.00 0.00 LIG ATOM 7476 C5 LIG 1 78.095 49.776 31.418 1.00 0.00 LIG ATOM 7477 O1 LIG 1 78.516 50.832 31.864 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.412 48.824 32.314 1.00 0.00 LIG ATOM 7479 C7 LIG 1 76.905 47.684 31.821 1.00 0.00 LIG ATOM 7480 C8 LIG 1 75.957 46.886 32.654 1.00 0.00 LIG ATOM 7481 C9 LIG 1 74.586 46.937 32.007 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.661 46.463 30.564 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.969 45.419 30.587 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.653 47.324 29.762 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.307 48.359 29.849 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.634 47.015 28.256 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.234 46.944 27.669 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.397 45.991 28.487 1.00 0.00 LIG ATOM 7489 C15 LIG 1 73.321 46.549 29.887 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.048 47.609 29.836 1.00 0.00 LIG ATOM 7491 C16 LIG 1 72.160 45.828 30.527 1.00 0.00 LIG ATOM 7492 C17 LIG 1 71.130 45.777 29.414 1.00 0.00 LIG ATOM 7493 C18 LIG 1 71.947 45.967 28.168 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.514 45.878 27.030 1.00 0.00 LIG ATOM 7495 C19 LIG 1 73.887 44.546 28.359 1.00 0.00 LIG ATOM 7496 H4 LIG 1 78.522 45.720 30.847 1.00 0.00 LIG ATOM 7497 H5 LIG 1 77.777 45.500 29.280 1.00 0.00 LIG ATOM 7498 H6 LIG 1 76.924 45.047 30.755 1.00 0.00 LIG ATOM 7499 H7 LIG 1 78.118 47.874 28.597 1.00 0.00 LIG ATOM 7500 H8 LIG 1 79.112 47.731 30.021 1.00 0.00 LIG ATOM 7501 H9 LIG 1 77.028 49.902 29.599 1.00 0.00 LIG ATOM 7502 H10 LIG 1 78.794 50.076 29.445 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.232 49.142 33.333 1.00 0.00 LIG ATOM 7504 H12 LIG 1 75.886 47.273 33.677 1.00 0.00 LIG ATOM 7505 H13 LIG 1 76.298 45.852 32.735 1.00 0.00 LIG ATOM 7506 H14 LIG 1 74.196 47.959 32.034 1.00 0.00 LIG ATOM 7507 H15 LIG 1 73.898 46.310 32.580 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.149 46.076 28.049 1.00 0.00 LIG ATOM 7509 H17 LIG 1 76.184 47.786 27.712 1.00 0.00 LIG ATOM 7510 H18 LIG 1 74.278 46.617 26.626 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.783 47.941 27.674 1.00 0.00 LIG ATOM 7512 H20 LIG 1 71.775 46.348 31.409 1.00 0.00 LIG ATOM 7513 H21 LIG 1 72.451 44.818 30.827 1.00 0.00 LIG ATOM 7514 H22 LIG 1 70.419 46.602 29.501 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.611 44.816 29.394 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.918 44.418 28.696 1.00 0.00 LIG ATOM 7517 H25 LIG 1 73.848 44.229 27.313 1.00 0.00 LIG ATOM 7518 H26 LIG 1 73.273 43.842 28.928 1.00 0.00 LIG TER REMARK Energy: 3.79175 REMARK SimpleFitness: 3.79175 REMARK FullFitness: -2164.0532 REMARK InterFull: -25.6909 REMARK IntraFull: 30.7236 REMARK solvFull: -2469.95 REMARK surfFull: 300.864 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.95 REMARK deltaGcompsolvnonpol: 300.864 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48602 REMARK deltaGligsolvnonpol: 11.0379 REMARK deltaGvdw: -25.6909 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4738464 REMARK Cluster: 27 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 78.400 47.269 30.145 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.336 47.742 31.134 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.612 49.240 31.290 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.984 49.821 32.535 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.545 49.118 33.728 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.739 49.696 34.786 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.633 47.647 33.648 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.486 47.037 32.461 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.285 45.559 32.418 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.881 45.285 31.923 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.637 45.922 30.570 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.296 45.437 29.847 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.912 47.432 30.620 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.201 47.857 31.336 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.587 48.075 29.269 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.175 47.774 28.787 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.956 46.280 28.757 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.190 45.763 30.155 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.597 46.366 30.854 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.563 44.388 30.161 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.275 44.585 29.373 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.544 45.828 28.577 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.783 46.288 27.739 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.782 45.611 27.656 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.400 47.398 30.569 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.365 47.860 29.226 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.291 46.218 29.869 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.287 49.804 30.415 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.695 49.390 31.352 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.895 49.716 32.531 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.243 50.878 32.613 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.706 47.100 34.580 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.412 45.104 33.406 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.017 45.089 31.758 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.155 45.689 32.633 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.723 44.205 31.869 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.301 47.752 28.510 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.685 49.156 29.347 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.452 48.246 29.459 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.016 48.202 27.793 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.363 44.022 31.172 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.213 43.665 29.660 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.426 44.769 30.038 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.076 43.737 28.712 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.514 46.030 26.682 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.609 44.532 27.597 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.856 45.762 27.788 1.00 0.00 LIG TER REMARK Energy: 3.79175 REMARK SimpleFitness: 3.79175 REMARK FullFitness: -2164.0532 REMARK InterFull: -25.6909 REMARK IntraFull: 30.7236 REMARK solvFull: -2469.95 REMARK surfFull: 300.864 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.95 REMARK deltaGcompsolvnonpol: 300.864 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48602 REMARK deltaGligsolvnonpol: 11.0379 REMARK deltaGvdw: -25.6909 REMARK deltaGelec: 0.0 REMARK deltaG: -6.4738464 REMARK Cluster: 27 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 78.400 47.269 30.145 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.336 47.742 31.134 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.612 49.240 31.290 1.00 0.00 LIG ATOM 7475 C4 LIG 1 76.984 49.821 32.535 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.545 49.118 33.728 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.739 49.696 34.786 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.633 47.647 33.648 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.486 47.037 32.461 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.285 45.559 32.418 1.00 0.00 LIG ATOM 7481 C9 LIG 1 75.881 45.285 31.923 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.637 45.922 30.570 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.296 45.437 29.847 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.912 47.432 30.620 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.201 47.857 31.336 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.587 48.075 29.269 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.175 47.774 28.787 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.956 46.280 28.757 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.190 45.763 30.155 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.597 46.366 30.854 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.563 44.388 30.161 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.275 44.585 29.373 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.544 45.828 28.577 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.783 46.288 27.739 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.782 45.611 27.656 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.400 47.398 30.569 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.365 47.860 29.226 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.291 46.218 29.869 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.287 49.804 30.415 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.695 49.390 31.352 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.895 49.716 32.531 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.243 50.878 32.613 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.706 47.100 34.580 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.412 45.104 33.406 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.017 45.089 31.758 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.155 45.689 32.633 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.723 44.205 31.869 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.301 47.752 28.510 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.685 49.156 29.347 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.452 48.246 29.459 1.00 0.00 LIG ATOM 7511 H19 LIG 1 74.016 48.202 27.793 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.363 44.022 31.172 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.213 43.665 29.660 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.426 44.769 30.038 1.00 0.00 LIG ATOM 7515 H23 LIG 1 72.076 43.737 28.712 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.514 46.030 26.682 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.609 44.532 27.597 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.856 45.762 27.788 1.00 0.00 LIG TER REMARK Energy: 3.6226 REMARK SimpleFitness: 3.6226 REMARK FullFitness: -2163.3506 REMARK InterFull: -25.1862 REMARK IntraFull: 30.9985 REMARK solvFull: -2469.69 REMARK surfFull: 300.527 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.69 REMARK deltaGcompsolvnonpol: 300.527 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46596 REMARK deltaGligsolvnonpol: 11.1045 REMARK deltaGvdw: -25.1862 REMARK deltaGelec: 0.0 REMARK deltaG: -6.449598 REMARK Cluster: 27 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 78.360 47.308 30.206 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.383 47.814 31.264 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.677 49.310 31.368 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.086 49.930 32.612 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.658 49.256 33.817 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.842 49.857 34.863 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.790 47.787 33.762 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.624 47.146 32.594 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.447 45.668 32.593 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.008 45.386 32.225 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.625 46.003 30.894 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.185 45.494 30.107 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.922 47.508 30.880 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.277 47.963 31.639 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.491 48.108 29.540 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.020 47.855 29.239 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.735 46.372 29.292 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.134 45.872 30.658 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.649 46.499 31.417 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.474 44.518 30.769 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.091 44.762 30.177 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.295 45.980 29.325 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.431 46.480 28.620 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.378 45.644 28.110 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.392 47.430 30.546 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.257 47.879 29.281 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.215 46.253 29.962 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.330 49.851 30.487 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.763 49.450 31.395 1.00 0.00 LIG ATOM 7501 H9 LIG 1 75.997 49.848 32.635 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.368 50.981 32.655 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.910 47.261 34.701 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.659 45.232 33.575 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.125 45.190 31.883 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.354 45.805 32.995 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.847 44.305 32.204 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.103 47.706 28.729 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.647 49.184 29.541 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.402 48.379 29.974 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.762 48.255 28.255 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.411 44.165 31.801 1.00 0.00 LIG ATOM 7513 H21 LIG 1 74.020 43.771 30.187 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.367 44.998 30.961 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.750 43.918 29.572 1.00 0.00 LIG ATOM 7516 H24 LIG 1 74.036 46.084 27.169 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.117 44.582 28.075 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.467 45.715 28.124 1.00 0.00 LIG TER REMARK Energy: 3.60412 REMARK SimpleFitness: 3.60412 REMARK FullFitness: -2163.284 REMARK InterFull: -25.2022 REMARK IntraFull: 31.0213 REMARK solvFull: -2469.62 REMARK surfFull: 300.517 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.62 REMARK deltaGcompsolvnonpol: 300.517 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46344 REMARK deltaGligsolvnonpol: 11.1084 REMARK deltaGvdw: -25.2022 REMARK deltaGelec: 0.0 REMARK deltaG: -6.448308 REMARK Cluster: 27 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 78.366 47.305 30.200 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.392 47.815 31.258 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.694 49.309 31.363 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.104 49.933 32.606 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.662 49.253 33.813 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.841 49.853 34.862 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.786 47.783 33.758 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.625 47.144 32.589 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.446 45.665 32.586 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.008 45.384 32.213 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.624 46.010 30.887 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.177 45.500 30.096 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.929 47.514 30.872 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.285 47.973 31.630 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.499 48.115 29.533 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.024 47.875 29.241 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.729 46.393 29.298 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.131 45.891 30.663 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.657 46.527 31.422 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.459 44.543 30.783 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.078 44.793 30.191 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.286 46.014 29.343 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.419 46.538 28.662 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.356 45.655 28.114 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.399 47.419 30.542 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.270 47.880 29.275 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.214 46.252 29.952 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.354 49.853 30.481 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.781 49.444 31.394 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.013 49.863 32.625 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.400 50.980 32.654 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.899 47.255 34.697 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.656 45.228 33.567 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.123 45.187 31.875 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.353 45.795 32.987 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.848 44.303 32.183 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.102 47.705 28.722 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.668 49.190 29.533 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.415 48.408 29.978 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.763 48.277 28.258 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.393 44.195 31.816 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.997 43.787 30.204 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.352 45.027 30.974 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.740 43.949 29.584 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.987 46.078 27.175 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.107 44.589 28.101 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.445 45.736 28.103 1.00 0.00 LIG TER REMARK Energy: 3.60412 REMARK SimpleFitness: 3.60412 REMARK FullFitness: -2163.284 REMARK InterFull: -25.2022 REMARK IntraFull: 31.0213 REMARK solvFull: -2469.62 REMARK surfFull: 300.517 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.62 REMARK deltaGcompsolvnonpol: 300.517 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46344 REMARK deltaGligsolvnonpol: 11.1084 REMARK deltaGvdw: -25.2022 REMARK deltaGelec: 0.0 REMARK deltaG: -6.448308 REMARK Cluster: 27 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 78.366 47.305 30.200 1.00 0.00 LIG ATOM 7473 C2 LIG 1 77.392 47.815 31.258 1.00 0.00 LIG ATOM 7474 C3 LIG 1 77.694 49.309 31.363 1.00 0.00 LIG ATOM 7475 C4 LIG 1 77.104 49.933 32.606 1.00 0.00 LIG ATOM 7476 C5 LIG 1 77.662 49.253 33.813 1.00 0.00 LIG ATOM 7477 O1 LIG 1 77.841 49.853 34.862 1.00 0.00 LIG ATOM 7478 C6 LIG 1 77.786 47.783 33.758 1.00 0.00 LIG ATOM 7479 C7 LIG 1 77.625 47.144 32.589 1.00 0.00 LIG ATOM 7480 C8 LIG 1 77.446 45.665 32.586 1.00 0.00 LIG ATOM 7481 C9 LIG 1 76.008 45.384 32.213 1.00 0.00 LIG ATOM 7482 C10 LIG 1 75.624 46.010 30.887 1.00 0.00 LIG ATOM 7483 H1 LIG 1 76.177 45.500 30.096 1.00 0.00 LIG ATOM 7484 C11 LIG 1 75.929 47.514 30.872 1.00 0.00 LIG ATOM 7485 H2 LIG 1 75.285 47.973 31.630 1.00 0.00 LIG ATOM 7486 C12 LIG 1 75.499 48.115 29.533 1.00 0.00 LIG ATOM 7487 C13 LIG 1 74.024 47.875 29.241 1.00 0.00 LIG ATOM 7488 C14 LIG 1 73.729 46.393 29.298 1.00 0.00 LIG ATOM 7489 C15 LIG 1 74.131 45.891 30.663 1.00 0.00 LIG ATOM 7490 H3 LIG 1 73.657 46.527 31.422 1.00 0.00 LIG ATOM 7491 C16 LIG 1 73.459 44.543 30.783 1.00 0.00 LIG ATOM 7492 C17 LIG 1 72.078 44.793 30.191 1.00 0.00 LIG ATOM 7493 C18 LIG 1 72.286 46.014 29.343 1.00 0.00 LIG ATOM 7494 O2 LIG 1 71.419 46.538 28.662 1.00 0.00 LIG ATOM 7495 C19 LIG 1 74.356 45.655 28.114 1.00 0.00 LIG ATOM 7496 H4 LIG 1 79.399 47.419 30.542 1.00 0.00 LIG ATOM 7497 H5 LIG 1 78.270 47.880 29.275 1.00 0.00 LIG ATOM 7498 H6 LIG 1 78.214 46.252 29.952 1.00 0.00 LIG ATOM 7499 H7 LIG 1 77.354 49.853 30.481 1.00 0.00 LIG ATOM 7500 H8 LIG 1 78.781 49.444 31.394 1.00 0.00 LIG ATOM 7501 H9 LIG 1 76.013 49.863 32.625 1.00 0.00 LIG ATOM 7502 H10 LIG 1 77.400 50.980 32.654 1.00 0.00 LIG ATOM 7503 H11 LIG 1 77.899 47.255 34.697 1.00 0.00 LIG ATOM 7504 H12 LIG 1 77.656 45.228 33.567 1.00 0.00 LIG ATOM 7505 H13 LIG 1 78.123 45.187 31.875 1.00 0.00 LIG ATOM 7506 H14 LIG 1 75.353 45.795 32.987 1.00 0.00 LIG ATOM 7507 H15 LIG 1 75.848 44.303 32.183 1.00 0.00 LIG ATOM 7508 H16 LIG 1 76.102 47.705 28.722 1.00 0.00 LIG ATOM 7509 H17 LIG 1 75.668 49.190 29.533 1.00 0.00 LIG ATOM 7510 H18 LIG 1 73.415 48.408 29.978 1.00 0.00 LIG ATOM 7511 H19 LIG 1 73.763 48.277 28.258 1.00 0.00 LIG ATOM 7512 H20 LIG 1 73.393 44.195 31.816 1.00 0.00 LIG ATOM 7513 H21 LIG 1 73.997 43.787 30.204 1.00 0.00 LIG ATOM 7514 H22 LIG 1 71.352 45.027 30.974 1.00 0.00 LIG ATOM 7515 H23 LIG 1 71.740 43.949 29.584 1.00 0.00 LIG ATOM 7516 H24 LIG 1 73.987 46.078 27.175 1.00 0.00 LIG ATOM 7517 H25 LIG 1 74.107 44.589 28.101 1.00 0.00 LIG ATOM 7518 H26 LIG 1 75.445 45.736 28.103 1.00 0.00 LIG TER REMARK Energy: 5.40067 REMARK SimpleFitness: 5.40067 REMARK FullFitness: -2164.5432 REMARK InterFull: -21.2204 REMARK IntraFull: 27.9443 REMARK solvFull: -2475.58 REMARK surfFull: 304.313 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.58 REMARK deltaGcompsolvnonpol: 304.313 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47952 REMARK deltaGligsolvnonpol: 10.7476 REMARK deltaGvdw: -21.2204 REMARK deltaGelec: 0.0 REMARK deltaG: -6.042163 REMARK Cluster: 28 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 64.621 48.727 69.364 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.157 49.612 68.208 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.007 50.490 68.702 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.709 49.726 68.865 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.328 49.097 67.560 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.165 48.860 67.271 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.412 48.524 66.742 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.695 48.725 67.077 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.768 48.033 66.304 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.792 49.021 65.810 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.385 49.784 66.971 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.874 49.074 67.641 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.281 50.544 67.706 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.832 51.215 66.967 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.863 51.454 68.800 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.970 52.369 68.289 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.037 51.550 67.599 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.373 50.811 66.466 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.799 51.528 65.867 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.514 50.350 65.592 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.456 51.543 65.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.049 52.311 66.806 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.605 53.328 67.193 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.809 50.679 68.592 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.863 47.983 69.629 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.812 49.323 70.260 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.538 48.184 69.122 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.847 51.307 67.991 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.263 50.946 69.662 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.913 50.417 69.155 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.793 48.943 69.623 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.124 47.890 65.913 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.363 47.490 65.443 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.257 47.294 66.944 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.327 49.723 65.112 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.571 48.480 65.268 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.256 50.852 69.621 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.081 52.086 69.227 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.402 52.936 69.118 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.547 53.096 67.590 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.194 50.084 64.581 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.006 49.481 66.034 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.298 52.168 64.701 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.498 51.223 65.655 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.169 49.952 69.097 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.263 51.307 69.363 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.621 50.123 68.115 1.00 0.00 LIG TER REMARK Energy: 5.40067 REMARK SimpleFitness: 5.40067 REMARK FullFitness: -2164.5432 REMARK InterFull: -21.2204 REMARK IntraFull: 27.9443 REMARK solvFull: -2475.58 REMARK surfFull: 304.313 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.58 REMARK deltaGcompsolvnonpol: 304.313 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.47952 REMARK deltaGligsolvnonpol: 10.7476 REMARK deltaGvdw: -21.2204 REMARK deltaGelec: 0.0 REMARK deltaG: -6.042163 REMARK Cluster: 28 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 64.621 48.727 69.364 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.157 49.612 68.208 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.007 50.490 68.702 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.709 49.726 68.865 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.328 49.097 67.560 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.165 48.860 67.271 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.412 48.524 66.742 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.695 48.725 67.077 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.768 48.033 66.304 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.792 49.021 65.810 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.385 49.784 66.971 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.874 49.074 67.641 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.281 50.544 67.706 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.832 51.215 66.967 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.863 51.454 68.800 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.970 52.369 68.289 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.037 51.550 67.599 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.373 50.811 66.466 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.799 51.528 65.867 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.514 50.350 65.592 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.456 51.543 65.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.049 52.311 66.806 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.605 53.328 67.193 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.809 50.679 68.592 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.863 47.983 69.629 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.812 49.323 70.260 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.538 48.184 69.122 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.847 51.307 67.991 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.263 50.946 69.662 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.913 50.417 69.155 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.793 48.943 69.623 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.124 47.890 65.913 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.363 47.490 65.443 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.257 47.294 66.944 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.327 49.723 65.112 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.571 48.480 65.268 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.256 50.852 69.621 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.081 52.086 69.227 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.402 52.936 69.118 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.547 53.096 67.590 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.194 50.084 64.581 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.006 49.481 66.034 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.298 52.168 64.701 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.498 51.223 65.655 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.169 49.952 69.097 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.263 51.307 69.363 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.621 50.123 68.115 1.00 0.00 LIG TER REMARK Energy: 5.39577 REMARK SimpleFitness: 5.39577 REMARK FullFitness: -2164.5376 REMARK InterFull: -21.2066 REMARK IntraFull: 27.9511 REMARK solvFull: -2475.59 REMARK surfFull: 304.308 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.59 REMARK deltaGcompsolvnonpol: 304.308 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48007 REMARK deltaGligsolvnonpol: 10.7484 REMARK deltaGvdw: -21.2066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0419827 REMARK Cluster: 28 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 64.629 48.696 69.358 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.159 49.591 68.211 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.009 50.461 68.719 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.712 49.694 68.876 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.329 49.079 67.565 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.165 48.845 67.277 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.412 48.514 66.740 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.695 48.713 67.074 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.767 48.028 66.293 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.789 49.021 65.805 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.777 66.970 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.875 49.065 67.634 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.279 50.530 67.713 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.826 51.205 66.979 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.861 51.434 68.811 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.965 52.354 68.303 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.033 51.543 67.604 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.810 66.468 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.789 51.530 65.876 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.506 50.358 65.587 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.444 51.553 65.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.040 52.312 66.812 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.595 53.328 67.203 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.809 50.667 68.588 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.873 47.950 69.620 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.824 49.285 70.257 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.546 48.156 69.107 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.846 51.286 68.017 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.267 50.907 69.682 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.917 50.381 69.175 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.799 48.903 69.625 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.122 47.888 65.906 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.360 47.493 65.429 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.257 47.284 66.927 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.322 49.726 65.112 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.568 48.484 65.258 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.258 50.828 69.627 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.079 52.062 69.244 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.399 52.917 69.134 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.539 53.086 67.610 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.182 50.096 64.576 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.002 49.486 66.022 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.279 52.183 64.705 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.488 51.237 65.648 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.172 49.938 69.094 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.268 51.291 69.361 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.619 50.113 68.105 1.00 0.00 LIG TER REMARK Energy: 5.39577 REMARK SimpleFitness: 5.39577 REMARK FullFitness: -2164.5376 REMARK InterFull: -21.2066 REMARK IntraFull: 27.9511 REMARK solvFull: -2475.59 REMARK surfFull: 304.308 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.59 REMARK deltaGcompsolvnonpol: 304.308 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48007 REMARK deltaGligsolvnonpol: 10.7484 REMARK deltaGvdw: -21.2066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0419827 REMARK Cluster: 28 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 64.629 48.696 69.358 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.159 49.591 68.211 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.009 50.461 68.719 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.712 49.694 68.876 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.329 49.079 67.565 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.165 48.845 67.277 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.412 48.514 66.740 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.695 48.713 67.074 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.767 48.028 66.293 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.789 49.021 65.805 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.777 66.970 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.875 49.065 67.634 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.279 50.530 67.713 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.826 51.205 66.979 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.861 51.434 68.811 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.965 52.354 68.303 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.033 51.543 67.604 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.810 66.468 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.789 51.530 65.876 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.506 50.358 65.587 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.444 51.553 65.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.040 52.312 66.812 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.595 53.328 67.203 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.809 50.667 68.588 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.873 47.950 69.620 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.824 49.285 70.257 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.546 48.156 69.107 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.846 51.286 68.017 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.267 50.907 69.682 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.917 50.381 69.175 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.799 48.903 69.625 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.122 47.888 65.906 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.360 47.493 65.429 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.257 47.284 66.927 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.322 49.726 65.112 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.568 48.484 65.258 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.258 50.828 69.627 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.079 52.062 69.244 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.399 52.917 69.134 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.539 53.086 67.610 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.182 50.096 64.576 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.002 49.486 66.022 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.279 52.183 64.705 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.488 51.237 65.648 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.172 49.938 69.094 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.268 51.291 69.361 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.619 50.113 68.105 1.00 0.00 LIG TER REMARK Energy: 5.39577 REMARK SimpleFitness: 5.39577 REMARK FullFitness: -2164.5376 REMARK InterFull: -21.2066 REMARK IntraFull: 27.9511 REMARK solvFull: -2475.59 REMARK surfFull: 304.308 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.59 REMARK deltaGcompsolvnonpol: 304.308 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48007 REMARK deltaGligsolvnonpol: 10.7484 REMARK deltaGvdw: -21.2066 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0419827 REMARK Cluster: 28 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 64.629 48.696 69.358 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.159 49.591 68.211 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.009 50.461 68.719 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.712 49.694 68.876 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.329 49.079 67.565 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.165 48.845 67.277 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.412 48.514 66.740 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.695 48.713 67.074 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.767 48.028 66.293 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.789 49.021 65.805 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.777 66.970 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.875 49.065 67.634 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.279 50.530 67.713 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.826 51.205 66.979 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.861 51.434 68.811 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.965 52.354 68.303 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.033 51.543 67.604 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.810 66.468 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.789 51.530 65.876 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.506 50.358 65.587 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.444 51.553 65.583 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.040 52.312 66.812 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.595 53.328 67.203 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.809 50.667 68.588 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.873 47.950 69.620 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.824 49.285 70.257 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.546 48.156 69.107 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.846 51.286 68.017 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.267 50.907 69.682 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.917 50.381 69.175 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.799 48.903 69.625 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.122 47.888 65.906 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.360 47.493 65.429 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.257 47.284 66.927 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.322 49.726 65.112 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.568 48.484 65.258 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.258 50.828 69.627 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.079 52.062 69.244 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.399 52.917 69.134 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.539 53.086 67.610 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.182 50.096 64.576 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.002 49.486 66.022 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.279 52.183 64.705 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.488 51.237 65.648 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.172 49.938 69.094 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.268 51.291 69.361 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.619 50.113 68.105 1.00 0.00 LIG TER REMARK Energy: 5.39852 REMARK SimpleFitness: 5.39852 REMARK FullFitness: -2164.5217 REMARK InterFull: -21.205 REMARK IntraFull: 27.9543 REMARK solvFull: -2475.58 REMARK surfFull: 304.309 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.58 REMARK deltaGcompsolvnonpol: 304.309 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48008 REMARK deltaGligsolvnonpol: 10.7485 REMARK deltaGvdw: -21.205 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0411353 REMARK Cluster: 28 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 64.619 48.688 69.345 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.153 49.583 68.198 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.000 50.452 68.701 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.703 49.683 68.851 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.327 49.071 67.537 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.164 48.838 67.241 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.414 48.508 66.716 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.696 48.706 67.057 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.772 48.023 66.281 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.795 49.017 65.799 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.774 66.967 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.873 49.062 67.633 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.274 50.524 67.706 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.824 51.199 66.970 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.850 51.429 68.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.955 52.351 68.304 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.027 51.542 67.610 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.808 66.471 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.791 51.527 65.875 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.512 50.358 65.595 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.448 51.554 65.595 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.036 52.313 66.822 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.586 53.332 67.214 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.801 50.667 68.597 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.862 47.941 69.603 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.810 49.276 70.247 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.537 48.148 69.098 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.840 51.278 68.000 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.253 50.896 69.667 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.905 50.369 69.148 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.787 48.890 69.598 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.129 47.883 65.880 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.370 47.488 65.415 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.259 47.279 66.916 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.331 49.723 65.104 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.577 48.482 65.255 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.244 50.822 69.624 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.065 52.055 69.237 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.384 52.914 69.138 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.530 53.082 67.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.193 50.097 64.582 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.006 49.487 66.031 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.288 52.184 64.717 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.492 51.239 65.667 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.163 49.937 69.098 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.255 51.291 69.372 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.614 50.116 68.117 1.00 0.00 LIG TER REMARK Energy: 5.39852 REMARK SimpleFitness: 5.39852 REMARK FullFitness: -2164.5217 REMARK InterFull: -21.205 REMARK IntraFull: 27.9543 REMARK solvFull: -2475.58 REMARK surfFull: 304.309 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.58 REMARK deltaGcompsolvnonpol: 304.309 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48008 REMARK deltaGligsolvnonpol: 10.7485 REMARK deltaGvdw: -21.205 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0411353 REMARK Cluster: 28 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 64.619 48.688 69.345 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.153 49.583 68.198 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.000 50.452 68.701 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.703 49.683 68.851 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.327 49.071 67.537 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.164 48.838 67.241 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.414 48.508 66.716 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.696 48.706 67.057 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.772 48.023 66.281 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.795 49.017 65.799 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.774 66.967 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.873 49.062 67.633 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.274 50.524 67.706 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.824 51.199 66.970 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.850 51.429 68.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.955 52.351 68.304 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.027 51.542 67.610 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.808 66.471 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.791 51.527 65.875 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.512 50.358 65.595 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.448 51.554 65.595 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.036 52.313 66.822 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.586 53.332 67.214 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.801 50.667 68.597 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.862 47.941 69.603 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.810 49.276 70.247 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.537 48.148 69.098 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.840 51.278 68.000 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.253 50.896 69.667 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.905 50.369 69.148 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.787 48.890 69.598 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.129 47.883 65.880 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.370 47.488 65.415 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.259 47.279 66.916 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.331 49.723 65.104 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.577 48.482 65.255 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.244 50.822 69.624 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.065 52.055 69.237 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.384 52.914 69.138 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.530 53.082 67.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.193 50.097 64.582 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.006 49.487 66.031 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.288 52.184 64.717 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.492 51.239 65.667 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.163 49.937 69.098 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.255 51.291 69.372 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.614 50.116 68.117 1.00 0.00 LIG TER REMARK Energy: 5.39852 REMARK SimpleFitness: 5.39852 REMARK FullFitness: -2164.5217 REMARK InterFull: -21.205 REMARK IntraFull: 27.9543 REMARK solvFull: -2475.58 REMARK surfFull: 304.309 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.58 REMARK deltaGcompsolvnonpol: 304.309 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.48008 REMARK deltaGligsolvnonpol: 10.7485 REMARK deltaGvdw: -21.205 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0411353 REMARK Cluster: 28 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 64.619 48.688 69.345 1.00 0.00 LIG ATOM 7473 C2 LIG 1 64.153 49.583 68.198 1.00 0.00 LIG ATOM 7474 C3 LIG 1 63.000 50.452 68.701 1.00 0.00 LIG ATOM 7475 C4 LIG 1 61.703 49.683 68.851 1.00 0.00 LIG ATOM 7476 C5 LIG 1 61.327 49.071 67.537 1.00 0.00 LIG ATOM 7477 O1 LIG 1 60.164 48.838 67.241 1.00 0.00 LIG ATOM 7478 C6 LIG 1 62.414 48.508 66.716 1.00 0.00 LIG ATOM 7479 C7 LIG 1 63.696 48.706 67.057 1.00 0.00 LIG ATOM 7480 C8 LIG 1 64.772 48.023 66.281 1.00 0.00 LIG ATOM 7481 C9 LIG 1 65.795 49.017 65.799 1.00 0.00 LIG ATOM 7482 C10 LIG 1 66.383 49.774 66.967 1.00 0.00 LIG ATOM 7483 H1 LIG 1 66.873 49.062 67.633 1.00 0.00 LIG ATOM 7484 C11 LIG 1 65.274 50.524 67.706 1.00 0.00 LIG ATOM 7485 H2 LIG 1 64.824 51.199 66.970 1.00 0.00 LIG ATOM 7486 C12 LIG 1 65.850 51.429 68.807 1.00 0.00 LIG ATOM 7487 C13 LIG 1 66.955 52.351 68.304 1.00 0.00 LIG ATOM 7488 C14 LIG 1 68.027 51.542 67.610 1.00 0.00 LIG ATOM 7489 C15 LIG 1 67.367 50.808 66.471 1.00 0.00 LIG ATOM 7490 H3 LIG 1 66.791 51.527 65.875 1.00 0.00 LIG ATOM 7491 C16 LIG 1 68.512 50.358 65.595 1.00 0.00 LIG ATOM 7492 C17 LIG 1 69.448 51.554 65.595 1.00 0.00 LIG ATOM 7493 C18 LIG 1 69.036 52.313 66.822 1.00 0.00 LIG ATOM 7494 O2 LIG 1 69.586 53.332 67.214 1.00 0.00 LIG ATOM 7495 C19 LIG 1 68.801 50.667 68.597 1.00 0.00 LIG ATOM 7496 H4 LIG 1 63.862 47.941 69.603 1.00 0.00 LIG ATOM 7497 H5 LIG 1 64.810 49.276 70.247 1.00 0.00 LIG ATOM 7498 H6 LIG 1 65.537 48.148 69.098 1.00 0.00 LIG ATOM 7499 H7 LIG 1 62.840 51.278 68.000 1.00 0.00 LIG ATOM 7500 H8 LIG 1 63.253 50.896 69.667 1.00 0.00 LIG ATOM 7501 H9 LIG 1 60.905 50.369 69.148 1.00 0.00 LIG ATOM 7502 H10 LIG 1 61.787 48.890 69.598 1.00 0.00 LIG ATOM 7503 H11 LIG 1 62.129 47.883 65.880 1.00 0.00 LIG ATOM 7504 H12 LIG 1 64.370 47.488 65.415 1.00 0.00 LIG ATOM 7505 H13 LIG 1 65.259 47.279 66.916 1.00 0.00 LIG ATOM 7506 H14 LIG 1 65.331 49.723 65.104 1.00 0.00 LIG ATOM 7507 H15 LIG 1 66.577 48.482 65.255 1.00 0.00 LIG ATOM 7508 H16 LIG 1 66.244 50.822 69.624 1.00 0.00 LIG ATOM 7509 H17 LIG 1 65.065 52.055 69.237 1.00 0.00 LIG ATOM 7510 H18 LIG 1 67.384 52.914 69.138 1.00 0.00 LIG ATOM 7511 H19 LIG 1 66.530 53.082 67.609 1.00 0.00 LIG ATOM 7512 H20 LIG 1 68.193 50.097 64.582 1.00 0.00 LIG ATOM 7513 H21 LIG 1 69.006 49.487 66.031 1.00 0.00 LIG ATOM 7514 H22 LIG 1 69.288 52.184 64.717 1.00 0.00 LIG ATOM 7515 H23 LIG 1 70.492 51.239 65.667 1.00 0.00 LIG ATOM 7516 H24 LIG 1 68.163 49.937 69.098 1.00 0.00 LIG ATOM 7517 H25 LIG 1 69.255 51.291 69.372 1.00 0.00 LIG ATOM 7518 H26 LIG 1 69.614 50.116 68.117 1.00 0.00 LIG TER REMARK Energy: 8.02586 REMARK SimpleFitness: 8.02586 REMARK FullFitness: -2163.5034 REMARK InterFull: -16.9878 REMARK IntraFull: 30.5435 REMARK solvFull: -2481.02 REMARK surfFull: 303.961 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2481.02 REMARK deltaGcompsolvnonpol: 303.961 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45979 REMARK deltaGligsolvnonpol: 11.0667 REMARK deltaGvdw: -16.9878 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0393763 REMARK Cluster: 29 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 60.881 42.977 36.008 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.424 41.526 36.104 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.976 41.619 36.592 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.460 40.313 37.154 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.328 39.905 38.306 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.897 39.247 39.241 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.784 40.060 38.131 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.266 40.765 37.097 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.716 40.683 36.766 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.863 39.964 35.442 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.048 40.640 34.353 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.496 41.616 34.161 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.573 40.796 34.753 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.173 39.784 34.876 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.772 41.430 33.607 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.921 40.672 32.293 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.385 40.511 31.948 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.050 39.799 33.097 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.476 38.893 33.329 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.367 39.321 32.539 1.00 0.00 LIG ATOM 7492 C17 LIG 1 63.005 38.837 31.143 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.707 39.536 30.864 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.100 39.457 29.807 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.019 41.844 31.553 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.874 43.442 36.997 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.200 43.557 35.379 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.887 43.088 35.598 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.308 41.971 35.804 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.923 42.374 37.384 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.465 39.519 36.402 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.441 40.450 37.526 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.424 39.495 38.796 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.277 40.138 37.530 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.156 41.681 36.712 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.530 38.927 35.544 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.921 39.939 35.167 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.083 42.466 33.457 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.709 41.456 33.854 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.399 41.201 31.492 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.451 39.689 32.388 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.809 38.521 33.138 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.087 40.143 32.487 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.834 37.757 31.131 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.765 39.121 30.411 1.00 0.00 LIG ATOM 7516 H24 LIG 1 61.962 42.584 32.354 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.497 42.261 30.687 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.072 41.747 31.273 1.00 0.00 LIG TER REMARK Energy: 8.02586 REMARK SimpleFitness: 8.02586 REMARK FullFitness: -2163.5034 REMARK InterFull: -16.9878 REMARK IntraFull: 30.5435 REMARK solvFull: -2481.02 REMARK surfFull: 303.961 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2481.02 REMARK deltaGcompsolvnonpol: 303.961 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45979 REMARK deltaGligsolvnonpol: 11.0667 REMARK deltaGvdw: -16.9878 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0393763 REMARK Cluster: 29 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 60.881 42.977 36.008 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.424 41.526 36.104 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.976 41.619 36.592 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.460 40.313 37.154 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.328 39.905 38.306 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.897 39.247 39.241 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.784 40.060 38.131 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.266 40.765 37.097 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.716 40.683 36.766 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.863 39.964 35.442 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.048 40.640 34.353 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.496 41.616 34.161 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.573 40.796 34.753 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.173 39.784 34.876 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.772 41.430 33.607 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.921 40.672 32.293 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.385 40.511 31.948 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.050 39.799 33.097 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.476 38.893 33.329 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.367 39.321 32.539 1.00 0.00 LIG ATOM 7492 C17 LIG 1 63.005 38.837 31.143 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.707 39.536 30.864 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.100 39.457 29.807 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.019 41.844 31.553 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.874 43.442 36.997 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.200 43.557 35.379 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.887 43.088 35.598 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.308 41.971 35.804 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.923 42.374 37.384 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.465 39.519 36.402 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.441 40.450 37.526 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.424 39.495 38.796 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.277 40.138 37.530 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.156 41.681 36.712 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.530 38.927 35.544 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.921 39.939 35.167 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.083 42.466 33.457 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.709 41.456 33.854 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.399 41.201 31.492 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.451 39.689 32.388 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.809 38.521 33.138 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.087 40.143 32.487 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.834 37.757 31.131 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.765 39.121 30.411 1.00 0.00 LIG ATOM 7516 H24 LIG 1 61.962 42.584 32.354 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.497 42.261 30.687 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.072 41.747 31.273 1.00 0.00 LIG TER REMARK Energy: 8.04512 REMARK SimpleFitness: 8.04512 REMARK FullFitness: -2163.456 REMARK InterFull: -17.0218 REMARK IntraFull: 30.5597 REMARK solvFull: -2480.96 REMARK surfFull: 303.966 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.966 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46113 REMARK deltaGligsolvnonpol: 11.0619 REMARK deltaGvdw: -17.0218 REMARK deltaGelec: 0.0 REMARK deltaG: -6.037907 REMARK Cluster: 29 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 60.928 42.991 35.993 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.438 41.551 36.082 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.987 41.677 36.555 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.438 40.385 37.120 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.287 39.965 38.281 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.833 39.324 39.217 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.748 40.083 38.117 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.254 40.772 37.083 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.705 40.656 36.764 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.846 39.934 35.441 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.059 40.630 34.345 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.532 41.596 34.159 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.583 40.821 34.731 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.157 39.819 34.847 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.811 41.478 33.577 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.956 40.718 32.264 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.419 40.522 31.934 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.053 39.791 33.089 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.454 38.899 33.312 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.363 39.281 32.543 1.00 0.00 LIG ATOM 7492 C17 LIG 1 63.003 38.807 31.143 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.727 39.539 30.851 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.129 39.477 29.788 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.091 41.839 31.547 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.921 43.453 36.983 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.266 43.587 35.359 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.941 43.081 35.594 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.334 42.038 35.759 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.943 42.437 37.342 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.432 39.588 36.371 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.420 40.547 37.482 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.370 39.506 38.789 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.247 40.098 37.533 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.168 41.643 36.714 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.487 38.906 35.540 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.906 39.884 35.176 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.152 42.505 33.433 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.747 41.531 33.812 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.455 41.262 31.458 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.460 39.747 32.351 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.780 38.469 33.146 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.104 40.085 32.500 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.806 37.732 31.128 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.778 39.073 30.419 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.042 42.581 32.346 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.592 42.268 30.673 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.145 41.715 31.281 1.00 0.00 LIG TER REMARK Energy: 8.04512 REMARK SimpleFitness: 8.04512 REMARK FullFitness: -2163.456 REMARK InterFull: -17.0218 REMARK IntraFull: 30.5597 REMARK solvFull: -2480.96 REMARK surfFull: 303.966 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.966 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46113 REMARK deltaGligsolvnonpol: 11.0619 REMARK deltaGvdw: -17.0218 REMARK deltaGelec: 0.0 REMARK deltaG: -6.037907 REMARK Cluster: 29 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 60.928 42.991 35.993 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.438 41.551 36.082 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.987 41.677 36.555 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.438 40.385 37.120 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.287 39.965 38.281 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.833 39.324 39.217 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.748 40.083 38.117 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.254 40.772 37.083 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.705 40.656 36.764 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.846 39.934 35.441 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.059 40.630 34.345 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.532 41.596 34.159 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.583 40.821 34.731 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.157 39.819 34.847 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.811 41.478 33.577 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.956 40.718 32.264 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.419 40.522 31.934 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.053 39.791 33.089 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.454 38.899 33.312 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.363 39.281 32.543 1.00 0.00 LIG ATOM 7492 C17 LIG 1 63.003 38.807 31.143 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.727 39.539 30.851 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.129 39.477 29.788 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.091 41.839 31.547 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.921 43.453 36.983 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.266 43.587 35.359 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.941 43.081 35.594 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.334 42.038 35.759 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.943 42.437 37.342 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.432 39.588 36.371 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.420 40.547 37.482 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.370 39.506 38.789 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.247 40.098 37.533 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.168 41.643 36.714 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.487 38.906 35.540 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.906 39.884 35.176 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.152 42.505 33.433 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.747 41.531 33.812 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.455 41.262 31.458 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.460 39.747 32.351 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.780 38.469 33.146 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.104 40.085 32.500 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.806 37.732 31.128 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.778 39.073 30.419 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.042 42.581 32.346 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.592 42.268 30.673 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.145 41.715 31.281 1.00 0.00 LIG TER REMARK Energy: 8.04512 REMARK SimpleFitness: 8.04512 REMARK FullFitness: -2163.456 REMARK InterFull: -17.0218 REMARK IntraFull: 30.5597 REMARK solvFull: -2480.96 REMARK surfFull: 303.966 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.966 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46113 REMARK deltaGligsolvnonpol: 11.0619 REMARK deltaGvdw: -17.0218 REMARK deltaGelec: 0.0 REMARK deltaG: -6.037907 REMARK Cluster: 29 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 60.928 42.991 35.993 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.438 41.551 36.082 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.987 41.677 36.555 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.438 40.385 37.120 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.287 39.965 38.281 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.833 39.324 39.217 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.748 40.083 38.117 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.254 40.772 37.083 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.705 40.656 36.764 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.846 39.934 35.441 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.059 40.630 34.345 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.532 41.596 34.159 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.583 40.821 34.731 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.157 39.819 34.847 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.811 41.478 33.577 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.956 40.718 32.264 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.419 40.522 31.934 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.053 39.791 33.089 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.454 38.899 33.312 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.363 39.281 32.543 1.00 0.00 LIG ATOM 7492 C17 LIG 1 63.003 38.807 31.143 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.727 39.539 30.851 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.129 39.477 29.788 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.091 41.839 31.547 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.921 43.453 36.983 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.266 43.587 35.359 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.941 43.081 35.594 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.334 42.038 35.759 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.943 42.437 37.342 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.432 39.588 36.371 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.420 40.547 37.482 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.370 39.506 38.789 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.247 40.098 37.533 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.168 41.643 36.714 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.487 38.906 35.540 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.906 39.884 35.176 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.152 42.505 33.433 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.747 41.531 33.812 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.455 41.262 31.458 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.460 39.747 32.351 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.780 38.469 33.146 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.104 40.085 32.500 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.806 37.732 31.128 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.778 39.073 30.419 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.042 42.581 32.346 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.592 42.268 30.673 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.145 41.715 31.281 1.00 0.00 LIG TER REMARK Energy: 8.04949 REMARK SimpleFitness: 8.04949 REMARK FullFitness: -2163.4495 REMARK InterFull: -17.0247 REMARK IntraFull: 30.5633 REMARK solvFull: -2480.96 REMARK surfFull: 303.972 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.972 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46219 REMARK deltaGligsolvnonpol: 11.064 REMARK deltaGvdw: -17.0247 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0377493 REMARK Cluster: 29 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 60.940 42.995 35.984 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.446 41.556 36.074 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.996 41.685 36.548 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.446 40.394 37.111 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.292 39.978 38.276 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.836 39.344 39.215 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.753 40.091 38.111 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.260 40.776 37.075 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.710 40.653 36.754 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.845 39.926 35.433 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.062 40.626 34.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.540 41.589 34.150 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.588 40.826 34.722 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.156 39.826 34.839 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.819 41.487 33.569 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.958 40.727 32.255 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.420 40.520 31.925 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.050 39.786 33.081 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.445 38.899 33.305 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.356 39.266 32.535 1.00 0.00 LIG ATOM 7492 C17 LIG 1 62.991 38.792 31.136 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.721 39.535 30.843 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.121 39.474 29.781 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.100 41.833 31.537 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.943 43.454 36.975 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.275 43.593 35.357 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.949 43.081 35.575 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.343 42.048 35.752 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.953 42.446 37.335 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.446 39.595 36.365 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.425 40.554 37.469 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.374 39.514 38.785 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.251 40.096 37.524 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.177 41.639 36.699 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.477 38.901 35.535 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.904 39.866 35.167 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.166 42.513 33.425 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.755 41.548 33.804 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.462 41.276 31.449 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.455 39.760 32.341 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.769 38.453 33.138 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.101 40.066 32.489 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.784 37.719 31.124 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.768 39.048 30.411 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.057 42.575 32.337 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.602 42.265 30.665 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.153 41.702 31.269 1.00 0.00 LIG TER REMARK Energy: 8.04949 REMARK SimpleFitness: 8.04949 REMARK FullFitness: -2163.4495 REMARK InterFull: -17.0247 REMARK IntraFull: 30.5633 REMARK solvFull: -2480.96 REMARK surfFull: 303.972 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.972 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46219 REMARK deltaGligsolvnonpol: 11.064 REMARK deltaGvdw: -17.0247 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0377493 REMARK Cluster: 29 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 60.940 42.995 35.984 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.446 41.556 36.074 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.996 41.685 36.548 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.446 40.394 37.111 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.292 39.978 38.276 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.836 39.344 39.215 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.753 40.091 38.111 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.260 40.776 37.075 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.710 40.653 36.754 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.845 39.926 35.433 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.062 40.626 34.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.540 41.589 34.150 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.588 40.826 34.722 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.156 39.826 34.839 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.819 41.487 33.569 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.958 40.727 32.255 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.420 40.520 31.925 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.050 39.786 33.081 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.445 38.899 33.305 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.356 39.266 32.535 1.00 0.00 LIG ATOM 7492 C17 LIG 1 62.991 38.792 31.136 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.721 39.535 30.843 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.121 39.474 29.781 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.100 41.833 31.537 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.943 43.454 36.975 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.275 43.593 35.357 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.949 43.081 35.575 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.343 42.048 35.752 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.953 42.446 37.335 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.446 39.595 36.365 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.425 40.554 37.469 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.374 39.514 38.785 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.251 40.096 37.524 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.177 41.639 36.699 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.477 38.901 35.535 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.904 39.866 35.167 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.166 42.513 33.425 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.755 41.548 33.804 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.462 41.276 31.449 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.455 39.760 32.341 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.769 38.453 33.138 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.101 40.066 32.489 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.784 37.719 31.124 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.768 39.048 30.411 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.057 42.575 32.337 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.602 42.265 30.665 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.153 41.702 31.269 1.00 0.00 LIG TER REMARK Energy: 8.04949 REMARK SimpleFitness: 8.04949 REMARK FullFitness: -2163.4495 REMARK InterFull: -17.0247 REMARK IntraFull: 30.5633 REMARK solvFull: -2480.96 REMARK surfFull: 303.972 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2480.96 REMARK deltaGcompsolvnonpol: 303.972 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46219 REMARK deltaGligsolvnonpol: 11.064 REMARK deltaGvdw: -17.0247 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0377493 REMARK Cluster: 29 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 60.940 42.995 35.984 1.00 0.00 LIG ATOM 7473 C2 LIG 1 60.446 41.556 36.074 1.00 0.00 LIG ATOM 7474 C3 LIG 1 58.996 41.685 36.548 1.00 0.00 LIG ATOM 7475 C4 LIG 1 58.446 40.394 37.111 1.00 0.00 LIG ATOM 7476 C5 LIG 1 59.292 39.978 38.276 1.00 0.00 LIG ATOM 7477 O1 LIG 1 58.836 39.344 39.215 1.00 0.00 LIG ATOM 7478 C6 LIG 1 60.753 40.091 38.111 1.00 0.00 LIG ATOM 7479 C7 LIG 1 61.260 40.776 37.075 1.00 0.00 LIG ATOM 7480 C8 LIG 1 62.710 40.653 36.754 1.00 0.00 LIG ATOM 7481 C9 LIG 1 62.845 39.926 35.433 1.00 0.00 LIG ATOM 7482 C10 LIG 1 62.062 40.626 34.337 1.00 0.00 LIG ATOM 7483 H1 LIG 1 62.540 41.589 34.150 1.00 0.00 LIG ATOM 7484 C11 LIG 1 60.588 40.826 34.722 1.00 0.00 LIG ATOM 7485 H2 LIG 1 60.156 39.826 34.839 1.00 0.00 LIG ATOM 7486 C12 LIG 1 59.819 41.487 33.569 1.00 0.00 LIG ATOM 7487 C13 LIG 1 59.958 40.727 32.255 1.00 0.00 LIG ATOM 7488 C14 LIG 1 61.420 40.520 31.925 1.00 0.00 LIG ATOM 7489 C15 LIG 1 62.050 39.786 33.081 1.00 0.00 LIG ATOM 7490 H3 LIG 1 61.445 38.899 33.305 1.00 0.00 LIG ATOM 7491 C16 LIG 1 63.356 39.266 32.535 1.00 0.00 LIG ATOM 7492 C17 LIG 1 62.991 38.792 31.136 1.00 0.00 LIG ATOM 7493 C18 LIG 1 61.721 39.535 30.843 1.00 0.00 LIG ATOM 7494 O2 LIG 1 61.121 39.474 29.781 1.00 0.00 LIG ATOM 7495 C19 LIG 1 62.100 41.833 31.537 1.00 0.00 LIG ATOM 7496 H4 LIG 1 60.943 43.454 36.975 1.00 0.00 LIG ATOM 7497 H5 LIG 1 60.275 43.593 35.357 1.00 0.00 LIG ATOM 7498 H6 LIG 1 61.949 43.081 35.575 1.00 0.00 LIG ATOM 7499 H7 LIG 1 58.343 42.048 35.752 1.00 0.00 LIG ATOM 7500 H8 LIG 1 58.953 42.446 37.335 1.00 0.00 LIG ATOM 7501 H9 LIG 1 58.446 39.595 36.365 1.00 0.00 LIG ATOM 7502 H10 LIG 1 57.425 40.554 37.469 1.00 0.00 LIG ATOM 7503 H11 LIG 1 61.374 39.514 38.785 1.00 0.00 LIG ATOM 7504 H12 LIG 1 63.251 40.096 37.524 1.00 0.00 LIG ATOM 7505 H13 LIG 1 63.177 41.639 36.699 1.00 0.00 LIG ATOM 7506 H14 LIG 1 62.477 38.901 35.535 1.00 0.00 LIG ATOM 7507 H15 LIG 1 63.904 39.866 35.167 1.00 0.00 LIG ATOM 7508 H16 LIG 1 60.166 42.513 33.425 1.00 0.00 LIG ATOM 7509 H17 LIG 1 58.755 41.548 33.804 1.00 0.00 LIG ATOM 7510 H18 LIG 1 59.462 41.276 31.449 1.00 0.00 LIG ATOM 7511 H19 LIG 1 59.455 39.760 32.341 1.00 0.00 LIG ATOM 7512 H20 LIG 1 63.769 38.453 33.138 1.00 0.00 LIG ATOM 7513 H21 LIG 1 64.101 40.066 32.489 1.00 0.00 LIG ATOM 7514 H22 LIG 1 62.784 37.719 31.124 1.00 0.00 LIG ATOM 7515 H23 LIG 1 63.768 39.048 30.411 1.00 0.00 LIG ATOM 7516 H24 LIG 1 62.057 42.575 32.337 1.00 0.00 LIG ATOM 7517 H25 LIG 1 61.602 42.265 30.665 1.00 0.00 LIG ATOM 7518 H26 LIG 1 63.153 41.702 31.269 1.00 0.00 LIG TER REMARK Energy: 7.47448 REMARK SimpleFitness: 7.47448 REMARK FullFitness: -2162.791 REMARK InterFull: -16.1718 REMARK IntraFull: 30.5737 REMARK solvFull: -2479.5 REMARK surfFull: 302.307 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.5 REMARK deltaGcompsolvnonpol: 302.307 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46554 REMARK deltaGligsolvnonpol: 11.0363 REMARK deltaGvdw: -16.1718 REMARK deltaGelec: 0.0 REMARK deltaG: -6.022397 REMARK Cluster: 30 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 98.621 35.018 32.316 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.175 34.681 31.955 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.126 34.870 30.436 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.721 35.024 29.904 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.088 36.212 30.562 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.256 36.902 29.992 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.288 36.355 32.017 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.221 35.623 32.643 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.260 35.597 34.135 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.912 34.200 34.609 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.794 33.149 33.955 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.807 33.282 34.332 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.777 33.263 32.421 1.00 0.00 LIG ATOM 7485 H2 LIG 1 95.744 33.085 32.105 1.00 0.00 LIG ATOM 7486 C12 LIG 1 97.606 32.141 31.782 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.187 30.755 32.256 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.221 30.693 33.766 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.295 31.761 34.292 1.00 0.00 LIG ATOM 7490 H3 LIG 1 95.321 31.655 33.799 1.00 0.00 LIG ATOM 7491 C16 LIG 1 96.075 31.393 35.741 1.00 0.00 LIG ATOM 7492 C17 LIG 1 95.921 29.879 35.697 1.00 0.00 LIG ATOM 7493 C18 LIG 1 96.569 29.506 34.397 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.690 28.358 33.995 1.00 0.00 LIG ATOM 7495 C19 LIG 1 98.655 30.746 34.291 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.848 36.059 32.067 1.00 0.00 LIG ATOM 7497 H5 LIG 1 99.317 34.391 31.753 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.838 34.886 33.375 1.00 0.00 LIG ATOM 7499 H7 LIG 1 97.632 34.057 29.912 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.685 35.777 30.180 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.115 34.136 30.099 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.753 35.207 28.826 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.603 37.001 32.553 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.550 36.308 34.571 1.00 0.00 LIG ATOM 7505 H13 LIG 1 97.250 35.885 34.498 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.866 33.983 34.381 1.00 0.00 LIG ATOM 7507 H15 LIG 1 96.018 34.158 35.697 1.00 0.00 LIG ATOM 7508 H16 LIG 1 98.666 32.290 31.997 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.501 32.162 30.696 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.849 29.996 31.831 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.177 30.538 31.896 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.191 31.875 36.168 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.941 31.672 36.347 1.00 0.00 LIG ATOM 7514 H22 LIG 1 94.868 29.591 35.661 1.00 0.00 LIG ATOM 7515 H23 LIG 1 96.429 29.399 36.538 1.00 0.00 LIG ATOM 7516 H24 LIG 1 99.234 29.916 33.878 1.00 0.00 LIG ATOM 7517 H25 LIG 1 98.706 30.655 35.379 1.00 0.00 LIG ATOM 7518 H26 LIG 1 99.169 31.670 34.017 1.00 0.00 LIG TER REMARK Energy: 7.5705 REMARK SimpleFitness: 7.5705 REMARK FullFitness: -2162.655 REMARK InterFull: -16.2201 REMARK IntraFull: 30.6981 REMARK solvFull: -2479.32 REMARK surfFull: 302.187 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.32 REMARK deltaGcompsolvnonpol: 302.187 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46719 REMARK deltaGligsolvnonpol: 11.0326 REMARK deltaGvdw: -16.2201 REMARK deltaGelec: 0.0 REMARK deltaG: -6.026855 REMARK Cluster: 30 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 98.531 35.118 32.517 1.00 0.00 LIG ATOM 7473 C2 LIG 1 97.095 34.787 32.121 1.00 0.00 LIG ATOM 7474 C3 LIG 1 97.081 35.002 30.604 1.00 0.00 LIG ATOM 7475 C4 LIG 1 95.690 35.168 30.039 1.00 0.00 LIG ATOM 7476 C5 LIG 1 95.035 36.336 30.711 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.221 37.043 30.135 1.00 0.00 LIG ATOM 7478 C6 LIG 1 95.206 36.457 32.173 1.00 0.00 LIG ATOM 7479 C7 LIG 1 96.127 35.716 32.806 1.00 0.00 LIG ATOM 7480 C8 LIG 1 96.139 35.670 34.299 1.00 0.00 LIG ATOM 7481 C9 LIG 1 95.799 34.264 34.751 1.00 0.00 LIG ATOM 7482 C10 LIG 1 96.691 33.224 34.089 1.00 0.00 LIG ATOM 7483 H1 LIG 1 97.700 33.351 34.481 1.00 0.00 LIG ATOM 7484 C11 LIG 1 96.687 33.364 32.557 1.00 0.00 LIG ATOM 7485 H2 LIG 1 95.655 33.196 32.232 1.00 0.00 LIG ATOM 7486 C12 LIG 1 97.510 32.248 31.899 1.00 0.00 LIG ATOM 7487 C13 LIG 1 97.081 30.857 32.348 1.00 0.00 LIG ATOM 7488 C14 LIG 1 97.112 30.770 33.857 1.00 0.00 LIG ATOM 7489 C15 LIG 1 96.188 31.832 34.399 1.00 0.00 LIG ATOM 7490 H3 LIG 1 95.216 31.737 33.900 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.958 31.438 35.839 1.00 0.00 LIG ATOM 7492 C17 LIG 1 95.795 29.927 35.765 1.00 0.00 LIG ATOM 7493 C18 LIG 1 96.456 29.573 34.464 1.00 0.00 LIG ATOM 7494 O2 LIG 1 96.581 28.432 34.047 1.00 0.00 LIG ATOM 7495 C19 LIG 1 98.546 30.810 34.384 1.00 0.00 LIG ATOM 7496 H4 LIG 1 98.776 36.151 32.255 1.00 0.00 LIG ATOM 7497 H5 LIG 1 99.241 34.474 31.991 1.00 0.00 LIG ATOM 7498 H6 LIG 1 98.713 35.011 33.585 1.00 0.00 LIG ATOM 7499 H7 LIG 1 97.602 34.202 30.076 1.00 0.00 LIG ATOM 7500 H8 LIG 1 97.642 35.915 30.378 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.084 34.271 30.189 1.00 0.00 LIG ATOM 7502 H10 LIG 1 95.753 35.383 28.969 1.00 0.00 LIG ATOM 7503 H11 LIG 1 94.514 37.097 32.706 1.00 0.00 LIG ATOM 7504 H12 LIG 1 95.412 36.366 34.731 1.00 0.00 LIG ATOM 7505 H13 LIG 1 97.117 35.966 34.685 1.00 0.00 LIG ATOM 7506 H14 LIG 1 94.755 34.044 34.513 1.00 0.00 LIG ATOM 7507 H15 LIG 1 95.896 34.207 35.839 1.00 0.00 LIG ATOM 7508 H16 LIG 1 98.571 32.387 32.115 1.00 0.00 LIG ATOM 7509 H17 LIG 1 97.402 32.289 30.814 1.00 0.00 LIG ATOM 7510 H18 LIG 1 97.739 30.102 31.911 1.00 0.00 LIG ATOM 7511 H19 LIG 1 96.070 30.653 31.983 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.075 31.916 36.271 1.00 0.00 LIG ATOM 7513 H21 LIG 1 96.823 31.700 36.455 1.00 0.00 LIG ATOM 7514 H22 LIG 1 94.740 29.646 35.712 1.00 0.00 LIG ATOM 7515 H23 LIG 1 96.291 29.428 36.601 1.00 0.00 LIG ATOM 7516 H24 LIG 1 99.126 29.989 33.955 1.00 0.00 LIG ATOM 7517 H25 LIG 1 98.594 30.698 35.470 1.00 0.00 LIG ATOM 7518 H26 LIG 1 99.060 31.740 34.131 1.00 0.00 LIG TER REMARK Energy: 4.76142 REMARK SimpleFitness: 4.76142 REMARK FullFitness: -2162.5498 REMARK InterFull: -24.7679 REMARK IntraFull: 31.6712 REMARK solvFull: -2469.85 REMARK surfFull: 300.397 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2469.85 REMARK deltaGcompsolvnonpol: 300.397 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.50882 REMARK deltaGligsolvnonpol: 10.9537 REMARK deltaGvdw: -24.7679 REMARK deltaGelec: 0.0 REMARK deltaG: -6.415238 REMARK Cluster: 31 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 72.011 47.366 29.149 1.00 0.00 LIG ATOM 7473 C2 LIG 1 72.318 46.198 30.087 1.00 0.00 LIG ATOM 7474 C3 LIG 1 71.635 44.996 29.422 1.00 0.00 LIG ATOM 7475 C4 LIG 1 71.262 43.904 30.399 1.00 0.00 LIG ATOM 7476 C5 LIG 1 70.327 44.490 31.410 1.00 0.00 LIG ATOM 7477 O1 LIG 1 69.392 43.860 31.883 1.00 0.00 LIG ATOM 7478 C6 LIG 1 70.754 45.757 32.027 1.00 0.00 LIG ATOM 7479 C7 LIG 1 71.720 46.483 31.445 1.00 0.00 LIG ATOM 7480 C8 LIG 1 72.339 47.613 32.198 1.00 0.00 LIG ATOM 7481 C9 LIG 1 73.818 47.376 32.369 1.00 0.00 LIG ATOM 7482 C10 LIG 1 74.462 47.207 31.009 1.00 0.00 LIG ATOM 7483 H1 LIG 1 74.298 48.130 30.452 1.00 0.00 LIG ATOM 7484 C11 LIG 1 73.842 46.006 30.275 1.00 0.00 LIG ATOM 7485 H2 LIG 1 73.991 45.135 30.921 1.00 0.00 LIG ATOM 7486 C12 LIG 1 74.593 45.695 28.968 1.00 0.00 LIG ATOM 7487 C13 LIG 1 76.105 45.619 29.134 1.00 0.00 LIG ATOM 7488 C14 LIG 1 76.609 46.877 29.801 1.00 0.00 LIG ATOM 7489 C15 LIG 1 75.943 46.961 31.150 1.00 0.00 LIG ATOM 7490 H3 LIG 1 76.061 46.001 31.667 1.00 0.00 LIG ATOM 7491 C16 LIG 1 76.768 47.969 31.918 1.00 0.00 LIG ATOM 7492 C17 LIG 1 78.197 47.630 31.525 1.00 0.00 LIG ATOM 7493 C18 LIG 1 78.031 46.863 30.246 1.00 0.00 LIG ATOM 7494 O2 LIG 1 78.959 46.481 29.550 1.00 0.00 LIG ATOM 7495 C19 LIG 1 76.446 48.102 28.898 1.00 0.00 LIG ATOM 7496 H4 LIG 1 70.934 47.560 29.117 1.00 0.00 LIG ATOM 7497 H5 LIG 1 72.323 47.139 28.127 1.00 0.00 LIG ATOM 7498 H6 LIG 1 72.496 48.298 29.447 1.00 0.00 LIG ATOM 7499 H7 LIG 1 72.236 44.574 28.616 1.00 0.00 LIG ATOM 7500 H8 LIG 1 70.715 45.344 28.945 1.00 0.00 LIG ATOM 7501 H9 LIG 1 72.140 43.497 30.908 1.00 0.00 LIG ATOM 7502 H10 LIG 1 70.741 43.099 29.875 1.00 0.00 LIG ATOM 7503 H11 LIG 1 70.348 46.003 33.001 1.00 0.00 LIG ATOM 7504 H12 LIG 1 71.885 47.739 33.187 1.00 0.00 LIG ATOM 7505 H13 LIG 1 72.188 48.547 31.654 1.00 0.00 LIG ATOM 7506 H14 LIG 1 73.994 46.483 32.975 1.00 0.00 LIG ATOM 7507 H15 LIG 1 74.252 48.227 32.900 1.00 0.00 LIG ATOM 7508 H16 LIG 1 74.361 46.443 28.209 1.00 0.00 LIG ATOM 7509 H17 LIG 1 74.261 44.736 28.565 1.00 0.00 LIG ATOM 7510 H18 LIG 1 76.584 45.487 28.161 1.00 0.00 LIG ATOM 7511 H19 LIG 1 76.363 44.746 29.741 1.00 0.00 LIG ATOM 7512 H20 LIG 1 76.620 47.895 32.999 1.00 0.00 LIG ATOM 7513 H21 LIG 1 76.517 48.988 31.611 1.00 0.00 LIG ATOM 7514 H22 LIG 1 78.666 46.981 32.269 1.00 0.00 LIG ATOM 7515 H23 LIG 1 78.792 48.532 31.363 1.00 0.00 LIG ATOM 7516 H24 LIG 1 75.403 48.293 28.636 1.00 0.00 LIG ATOM 7517 H25 LIG 1 76.994 47.953 27.963 1.00 0.00 LIG ATOM 7518 H26 LIG 1 76.838 49.015 29.355 1.00 0.00 LIG TER REMARK Energy: 6.58116 REMARK SimpleFitness: 6.58116 REMARK FullFitness: -2162.2751 REMARK InterFull: -20.0019 REMARK IntraFull: 30.5049 REMARK solvFull: -2476.3 REMARK surfFull: 303.522 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.3 REMARK deltaGcompsolvnonpol: 303.522 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45825 REMARK deltaGligsolvnonpol: 11.0504 REMARK deltaGvdw: -20.0019 REMARK deltaGelec: 0.0 REMARK deltaG: -6.075729 REMARK Cluster: 32 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 85.041 69.184 62.677 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.103 68.086 62.735 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.577 67.011 61.780 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.244 65.672 61.988 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.002 65.218 63.395 1.00 0.00 LIG ATOM 7477 O1 LIG 1 85.977 64.033 63.689 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.129 66.236 64.456 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.226 67.535 64.134 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.659 68.518 65.169 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.026 69.051 64.787 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.012 69.642 63.387 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.363 70.519 63.403 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.505 68.616 62.360 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.205 67.774 62.389 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.588 69.176 60.937 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.962 69.731 60.581 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.399 70.738 61.618 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.407 70.038 62.956 1.00 0.00 LIG ATOM 7490 H3 LIG 1 89.977 69.107 62.863 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.226 70.939 63.849 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.378 71.368 62.950 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.832 71.159 61.570 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.422 71.475 60.547 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.557 72.013 61.541 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.086 68.818 63.064 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.868 69.499 61.645 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.308 70.072 63.253 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.677 67.315 60.737 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.502 66.888 61.950 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.321 65.727 61.811 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.805 64.935 61.310 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.264 65.881 65.470 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.719 68.059 66.162 1.00 0.00 LIG ATOM 7505 H13 LIG 1 85.940 69.337 65.246 1.00 0.00 LIG ATOM 7506 H14 LIG 1 88.765 68.245 64.832 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.329 69.809 65.515 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.843 69.963 60.804 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.351 68.398 60.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.941 70.194 59.591 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.675 68.907 60.522 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.586 70.428 64.746 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.640 71.807 64.164 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.247 70.718 63.085 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.645 72.416 63.109 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.497 71.824 61.718 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.646 72.457 60.545 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.879 72.773 62.258 1.00 0.00 LIG TER REMARK Energy: 6.58116 REMARK SimpleFitness: 6.58116 REMARK FullFitness: -2162.2751 REMARK InterFull: -20.0019 REMARK IntraFull: 30.5049 REMARK solvFull: -2476.3 REMARK surfFull: 303.522 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.3 REMARK deltaGcompsolvnonpol: 303.522 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45825 REMARK deltaGligsolvnonpol: 11.0504 REMARK deltaGvdw: -20.0019 REMARK deltaGelec: 0.0 REMARK deltaG: -6.075729 REMARK Cluster: 32 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 85.041 69.184 62.677 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.103 68.086 62.735 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.577 67.011 61.780 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.244 65.672 61.988 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.002 65.218 63.395 1.00 0.00 LIG ATOM 7477 O1 LIG 1 85.977 64.033 63.689 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.129 66.236 64.456 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.226 67.535 64.134 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.659 68.518 65.169 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.026 69.051 64.787 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.012 69.642 63.387 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.363 70.519 63.403 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.505 68.616 62.360 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.205 67.774 62.389 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.588 69.176 60.937 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.962 69.731 60.581 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.399 70.738 61.618 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.407 70.038 62.956 1.00 0.00 LIG ATOM 7490 H3 LIG 1 89.977 69.107 62.863 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.226 70.939 63.849 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.378 71.368 62.950 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.832 71.159 61.570 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.422 71.475 60.547 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.557 72.013 61.541 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.086 68.818 63.064 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.868 69.499 61.645 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.308 70.072 63.253 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.677 67.315 60.737 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.502 66.888 61.950 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.321 65.727 61.811 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.805 64.935 61.310 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.264 65.881 65.470 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.719 68.059 66.162 1.00 0.00 LIG ATOM 7505 H13 LIG 1 85.940 69.337 65.246 1.00 0.00 LIG ATOM 7506 H14 LIG 1 88.765 68.245 64.832 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.329 69.809 65.515 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.843 69.963 60.804 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.351 68.398 60.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.941 70.194 59.591 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.675 68.907 60.522 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.586 70.428 64.746 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.640 71.807 64.164 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.247 70.718 63.085 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.645 72.416 63.109 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.497 71.824 61.718 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.646 72.457 60.545 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.879 72.773 62.258 1.00 0.00 LIG TER REMARK Energy: 6.58116 REMARK SimpleFitness: 6.58116 REMARK FullFitness: -2162.2751 REMARK InterFull: -20.0019 REMARK IntraFull: 30.5049 REMARK solvFull: -2476.3 REMARK surfFull: 303.522 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2476.3 REMARK deltaGcompsolvnonpol: 303.522 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45825 REMARK deltaGligsolvnonpol: 11.0504 REMARK deltaGvdw: -20.0019 REMARK deltaGelec: 0.0 REMARK deltaG: -6.075729 REMARK Cluster: 32 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 85.041 69.184 62.677 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.103 68.086 62.735 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.577 67.011 61.780 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.244 65.672 61.988 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.002 65.218 63.395 1.00 0.00 LIG ATOM 7477 O1 LIG 1 85.977 64.033 63.689 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.129 66.236 64.456 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.226 67.535 64.134 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.659 68.518 65.169 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.026 69.051 64.787 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.012 69.642 63.387 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.363 70.519 63.403 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.505 68.616 62.360 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.205 67.774 62.389 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.588 69.176 60.937 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.962 69.731 60.581 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.399 70.738 61.618 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.407 70.038 62.956 1.00 0.00 LIG ATOM 7490 H3 LIG 1 89.977 69.107 62.863 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.226 70.939 63.849 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.378 71.368 62.950 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.832 71.159 61.570 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.422 71.475 60.547 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.557 72.013 61.541 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.086 68.818 63.064 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.868 69.499 61.645 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.308 70.072 63.253 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.677 67.315 60.737 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.502 66.888 61.950 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.321 65.727 61.811 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.805 64.935 61.310 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.264 65.881 65.470 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.719 68.059 66.162 1.00 0.00 LIG ATOM 7505 H13 LIG 1 85.940 69.337 65.246 1.00 0.00 LIG ATOM 7506 H14 LIG 1 88.765 68.245 64.832 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.329 69.809 65.515 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.843 69.963 60.804 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.351 68.398 60.210 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.941 70.194 59.591 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.675 68.907 60.522 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.586 70.428 64.746 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.640 71.807 64.164 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.247 70.718 63.085 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.645 72.416 63.109 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.497 71.824 61.718 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.646 72.457 60.545 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.879 72.773 62.258 1.00 0.00 LIG TER REMARK Energy: 6.44484 REMARK SimpleFitness: 6.44484 REMARK FullFitness: -2162.22 REMARK InterFull: -20.2546 REMARK IntraFull: 30.4846 REMARK solvFull: -2475.97 REMARK surfFull: 303.52 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.97 REMARK deltaGcompsolvnonpol: 303.52 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45686 REMARK deltaGligsolvnonpol: 11.047 REMARK deltaGvdw: -20.2546 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0793877 REMARK Cluster: 32 REMARK ClusterRank: 3 ATOM 7472 C1 LIG 1 85.150 69.163 62.805 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.228 68.079 62.805 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.686 67.017 61.844 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.373 65.682 62.004 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.178 65.198 63.407 1.00 0.00 LIG ATOM 7477 O1 LIG 1 86.169 64.006 63.676 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.332 66.194 64.485 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.404 67.500 64.186 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.859 68.466 65.228 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.204 69.028 64.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.135 69.649 63.426 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.477 70.517 63.481 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.609 68.637 62.394 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.321 67.805 62.383 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.640 69.229 60.981 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.997 69.803 60.594 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.458 70.793 61.638 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.510 70.072 62.962 1.00 0.00 LIG ATOM 7490 H3 LIG 1 90.088 69.150 62.841 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.343 70.969 63.848 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.465 71.425 62.925 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.887 71.224 61.556 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.451 71.547 60.522 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.606 72.063 61.609 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.212 68.774 63.213 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.942 69.500 61.787 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.422 70.040 63.396 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.749 67.343 60.805 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.618 66.877 62.044 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.445 65.756 61.800 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.925 64.953 61.324 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.505 65.820 65.487 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.960 67.988 66.208 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.131 69.272 65.347 1.00 0.00 LIG ATOM 7506 H14 LIG 1 88.956 68.232 64.815 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.521 69.774 65.546 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.884 70.011 60.888 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.386 68.463 60.245 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.939 70.288 59.616 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.716 68.988 60.494 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.733 70.449 64.726 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.757 71.825 64.193 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.347 70.788 63.030 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.720 72.475 63.090 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.553 71.862 61.818 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.659 72.524 60.619 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.945 72.814 62.329 1.00 0.00 LIG TER REMARK Energy: 6.44484 REMARK SimpleFitness: 6.44484 REMARK FullFitness: -2162.22 REMARK InterFull: -20.2546 REMARK IntraFull: 30.4846 REMARK solvFull: -2475.97 REMARK surfFull: 303.52 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.97 REMARK deltaGcompsolvnonpol: 303.52 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45686 REMARK deltaGligsolvnonpol: 11.047 REMARK deltaGvdw: -20.2546 REMARK deltaGelec: 0.0 REMARK deltaG: -6.0793877 REMARK Cluster: 32 REMARK ClusterRank: 4 ATOM 7472 C1 LIG 1 85.150 69.163 62.805 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.228 68.079 62.805 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.686 67.017 61.844 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.373 65.682 62.004 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.178 65.198 63.407 1.00 0.00 LIG ATOM 7477 O1 LIG 1 86.169 64.006 63.676 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.332 66.194 64.485 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.404 67.500 64.186 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.859 68.466 65.228 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.204 69.028 64.812 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.135 69.649 63.426 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.477 70.517 63.481 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.609 68.637 62.394 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.321 67.805 62.383 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.640 69.229 60.981 1.00 0.00 LIG ATOM 7487 C13 LIG 1 88.997 69.803 60.594 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.458 70.793 61.638 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.510 70.072 62.962 1.00 0.00 LIG ATOM 7490 H3 LIG 1 90.088 69.150 62.841 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.343 70.969 63.848 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.465 71.425 62.925 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.887 71.224 61.556 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.451 71.547 60.522 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.606 72.063 61.609 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.212 68.774 63.213 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.942 69.500 61.787 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.422 70.040 63.396 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.749 67.343 60.805 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.618 66.877 62.044 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.445 65.756 61.800 1.00 0.00 LIG ATOM 7502 H10 LIG 1 85.925 64.953 61.324 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.505 65.820 65.487 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.960 67.988 66.208 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.131 69.272 65.347 1.00 0.00 LIG ATOM 7506 H14 LIG 1 88.956 68.232 64.815 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.521 69.774 65.546 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.884 70.011 60.888 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.386 68.463 60.245 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.939 70.288 59.616 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.716 68.988 60.494 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.733 70.449 64.726 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.757 71.825 64.193 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.347 70.788 63.030 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.720 72.475 63.090 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.553 71.862 61.818 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.659 72.524 60.619 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.945 72.814 62.329 1.00 0.00 LIG TER REMARK Energy: 6.37573 REMARK SimpleFitness: 6.37573 REMARK FullFitness: -2162.142 REMARK InterFull: -20.4856 REMARK IntraFull: 30.5344 REMARK solvFull: -2475.71 REMARK surfFull: 303.519 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.71 REMARK deltaGcompsolvnonpol: 303.519 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45665 REMARK deltaGligsolvnonpol: 11.0494 REMARK deltaGvdw: -20.4856 REMARK deltaGelec: 0.0 REMARK deltaG: -6.08566 REMARK Cluster: 32 REMARK ClusterRank: 5 ATOM 7472 C1 LIG 1 85.296 69.182 62.897 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.384 68.111 62.848 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.827 67.061 61.883 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.530 65.731 62.006 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.365 65.220 63.402 1.00 0.00 LIG ATOM 7477 O1 LIG 1 86.363 64.024 63.651 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.546 66.198 64.492 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.601 67.509 64.214 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.081 68.459 65.260 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.409 69.038 64.815 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.290 69.690 63.447 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.623 70.548 63.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.747 68.693 62.410 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.467 67.868 62.362 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.732 69.310 61.007 1.00 0.00 LIG ATOM 7487 C13 LIG 1 89.072 69.904 60.592 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.554 70.878 61.643 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.647 70.138 62.955 1.00 0.00 LIG ATOM 7490 H3 LIG 1 90.229 69.224 62.807 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.495 71.028 63.832 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.597 71.484 62.887 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.978 71.319 61.532 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.518 71.650 60.488 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.690 72.140 61.660 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.374 68.776 63.324 1.00 0.00 LIG ATOM 7497 H5 LIG 1 85.056 69.534 61.891 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.576 70.052 63.494 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.866 67.404 60.849 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.766 66.907 62.106 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.597 65.820 61.784 1.00 0.00 LIG ATOM 7502 H10 LIG 1 86.077 65.009 61.321 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.749 65.807 65.481 1.00 0.00 LIG ATOM 7504 H12 LIG 1 87.215 67.963 66.226 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.351 69.257 65.415 1.00 0.00 LIG ATOM 7506 H14 LIG 1 89.164 68.247 64.774 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.746 69.767 65.557 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.966 70.086 60.948 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.466 68.556 60.264 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.982 70.407 59.626 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.797 69.100 60.455 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.902 70.502 64.699 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.916 71.882 64.192 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.468 70.827 62.954 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.878 72.525 63.065 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.645 71.925 61.892 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.714 72.620 60.677 1.00 0.00 LIG ATOM 7518 H26 LIG 1 89.041 72.881 62.385 1.00 0.00 LIG TER REMARK Energy: 6.37573 REMARK SimpleFitness: 6.37573 REMARK FullFitness: -2162.142 REMARK InterFull: -20.4856 REMARK IntraFull: 30.5344 REMARK solvFull: -2475.71 REMARK surfFull: 303.519 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.71 REMARK deltaGcompsolvnonpol: 303.519 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45665 REMARK deltaGligsolvnonpol: 11.0494 REMARK deltaGvdw: -20.4856 REMARK deltaGelec: 0.0 REMARK deltaG: -6.08566 REMARK Cluster: 32 REMARK ClusterRank: 6 ATOM 7472 C1 LIG 1 85.296 69.182 62.897 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.384 68.111 62.848 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.827 67.061 61.883 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.530 65.731 62.006 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.365 65.220 63.402 1.00 0.00 LIG ATOM 7477 O1 LIG 1 86.363 64.024 63.651 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.546 66.198 64.492 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.601 67.509 64.214 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.081 68.459 65.260 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.409 69.038 64.815 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.290 69.690 63.447 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.623 70.548 63.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.747 68.693 62.410 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.467 67.868 62.362 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.732 69.310 61.007 1.00 0.00 LIG ATOM 7487 C13 LIG 1 89.072 69.904 60.592 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.554 70.878 61.643 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.647 70.138 62.955 1.00 0.00 LIG ATOM 7490 H3 LIG 1 90.229 69.224 62.807 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.495 71.028 63.832 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.597 71.484 62.887 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.978 71.319 61.532 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.518 71.650 60.488 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.690 72.140 61.660 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.374 68.776 63.324 1.00 0.00 LIG ATOM 7497 H5 LIG 1 85.056 69.534 61.891 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.576 70.052 63.494 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.866 67.404 60.849 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.766 66.907 62.106 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.597 65.820 61.784 1.00 0.00 LIG ATOM 7502 H10 LIG 1 86.077 65.009 61.321 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.749 65.807 65.481 1.00 0.00 LIG ATOM 7504 H12 LIG 1 87.215 67.963 66.226 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.351 69.257 65.415 1.00 0.00 LIG ATOM 7506 H14 LIG 1 89.164 68.247 64.774 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.746 69.767 65.557 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.966 70.086 60.948 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.466 68.556 60.264 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.982 70.407 59.626 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.797 69.100 60.455 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.902 70.502 64.699 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.916 71.882 64.192 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.468 70.827 62.954 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.878 72.525 63.065 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.645 71.925 61.892 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.714 72.620 60.677 1.00 0.00 LIG ATOM 7518 H26 LIG 1 89.041 72.881 62.385 1.00 0.00 LIG TER REMARK Energy: 6.37573 REMARK SimpleFitness: 6.37573 REMARK FullFitness: -2162.142 REMARK InterFull: -20.4856 REMARK IntraFull: 30.5344 REMARK solvFull: -2475.71 REMARK surfFull: 303.519 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2475.71 REMARK deltaGcompsolvnonpol: 303.519 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.45665 REMARK deltaGligsolvnonpol: 11.0494 REMARK deltaGvdw: -20.4856 REMARK deltaGelec: 0.0 REMARK deltaG: -6.08566 REMARK Cluster: 32 REMARK ClusterRank: 7 ATOM 7472 C1 LIG 1 85.296 69.182 62.897 1.00 0.00 LIG ATOM 7473 C2 LIG 1 86.384 68.111 62.848 1.00 0.00 LIG ATOM 7474 C3 LIG 1 85.827 67.061 61.883 1.00 0.00 LIG ATOM 7475 C4 LIG 1 86.530 65.731 62.006 1.00 0.00 LIG ATOM 7476 C5 LIG 1 86.365 65.220 63.402 1.00 0.00 LIG ATOM 7477 O1 LIG 1 86.363 64.024 63.651 1.00 0.00 LIG ATOM 7478 C6 LIG 1 86.546 66.198 64.492 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.601 67.509 64.214 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.081 68.459 65.260 1.00 0.00 LIG ATOM 7481 C9 LIG 1 88.409 69.038 64.815 1.00 0.00 LIG ATOM 7482 C10 LIG 1 88.290 69.690 63.447 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.623 70.548 63.541 1.00 0.00 LIG ATOM 7484 C11 LIG 1 87.747 68.693 62.410 1.00 0.00 LIG ATOM 7485 H2 LIG 1 88.467 67.868 62.362 1.00 0.00 LIG ATOM 7486 C12 LIG 1 87.732 69.310 61.007 1.00 0.00 LIG ATOM 7487 C13 LIG 1 89.072 69.904 60.592 1.00 0.00 LIG ATOM 7488 C14 LIG 1 89.554 70.878 61.643 1.00 0.00 LIG ATOM 7489 C15 LIG 1 89.647 70.138 62.955 1.00 0.00 LIG ATOM 7490 H3 LIG 1 90.229 69.224 62.807 1.00 0.00 LIG ATOM 7491 C16 LIG 1 90.495 71.028 63.832 1.00 0.00 LIG ATOM 7492 C17 LIG 1 91.597 71.484 62.887 1.00 0.00 LIG ATOM 7493 C18 LIG 1 90.978 71.319 61.532 1.00 0.00 LIG ATOM 7494 O2 LIG 1 91.518 71.650 60.488 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.690 72.140 61.660 1.00 0.00 LIG ATOM 7496 H4 LIG 1 84.374 68.776 63.324 1.00 0.00 LIG ATOM 7497 H5 LIG 1 85.056 69.534 61.891 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.576 70.052 63.494 1.00 0.00 LIG ATOM 7499 H7 LIG 1 85.866 67.404 60.849 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.766 66.907 62.106 1.00 0.00 LIG ATOM 7501 H9 LIG 1 87.597 65.820 61.784 1.00 0.00 LIG ATOM 7502 H10 LIG 1 86.077 65.009 61.321 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.749 65.807 65.481 1.00 0.00 LIG ATOM 7504 H12 LIG 1 87.215 67.963 66.226 1.00 0.00 LIG ATOM 7505 H13 LIG 1 86.351 69.257 65.415 1.00 0.00 LIG ATOM 7506 H14 LIG 1 89.164 68.247 64.774 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.746 69.767 65.557 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.966 70.086 60.948 1.00 0.00 LIG ATOM 7509 H17 LIG 1 87.466 68.556 60.264 1.00 0.00 LIG ATOM 7510 H18 LIG 1 88.982 70.407 59.626 1.00 0.00 LIG ATOM 7511 H19 LIG 1 89.797 69.100 60.455 1.00 0.00 LIG ATOM 7512 H20 LIG 1 90.902 70.502 64.699 1.00 0.00 LIG ATOM 7513 H21 LIG 1 89.916 71.882 64.192 1.00 0.00 LIG ATOM 7514 H22 LIG 1 92.468 70.827 62.954 1.00 0.00 LIG ATOM 7515 H23 LIG 1 91.878 72.525 63.065 1.00 0.00 LIG ATOM 7516 H24 LIG 1 87.645 71.925 61.892 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.714 72.620 60.677 1.00 0.00 LIG ATOM 7518 H26 LIG 1 89.041 72.881 62.385 1.00 0.00 LIG TER REMARK Energy: 13.9902 REMARK SimpleFitness: 13.9902 REMARK FullFitness: -2152.9866 REMARK InterFull: -8.94998 REMARK IntraFull: 33.9605 REMARK solvFull: -2479.27 REMARK surfFull: 301.273 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.27 REMARK deltaGcompsolvnonpol: 301.273 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46279 REMARK deltaGligsolvnonpol: 10.8128 REMARK deltaGvdw: -8.94998 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4019794 REMARK Cluster: 33 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 93.075 33.054 38.745 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.347 33.488 38.039 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.092 34.364 39.022 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.559 35.781 39.091 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.640 36.394 37.736 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.927 37.569 37.571 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.137 35.574 36.624 1.00 0.00 LIG ATOM 7479 C7 LIG 1 93.967 34.257 36.816 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.382 33.401 35.766 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.354 32.354 35.297 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.670 31.462 36.465 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.746 30.981 36.791 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.260 32.320 37.583 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.115 32.787 37.098 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.857 31.492 38.725 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.684 30.292 38.279 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.009 29.495 37.186 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.720 30.448 36.063 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.633 31.012 35.837 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.474 29.558 34.868 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.547 28.487 35.007 1.00 0.00 LIG ATOM 7493 C18 LIG 1 96.882 28.524 36.469 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.516 27.656 37.048 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.818 28.677 37.681 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.356 33.874 38.831 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.301 32.721 39.759 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.580 32.238 38.218 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.128 34.397 38.708 1.00 0.00 LIG ATOM 7500 H8 LIG 1 95.081 33.914 40.018 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.174 36.378 39.768 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.523 35.810 39.435 1.00 0.00 LIG ATOM 7503 H11 LIG 1 93.878 36.073 35.698 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.075 34.020 34.941 1.00 0.00 LIG ATOM 7505 H13 LIG 1 92.472 32.917 36.128 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.269 32.819 34.914 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.910 31.774 34.485 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.080 31.155 39.392 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.501 32.123 39.341 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.903 29.648 39.134 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.644 30.663 37.913 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.560 30.094 33.919 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.476 29.112 34.919 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.443 28.741 34.434 1.00 0.00 LIG ATOM 7515 H23 LIG 1 96.167 27.503 34.721 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.943 29.294 37.860 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.073 28.175 38.619 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.504 27.899 36.978 1.00 0.00 LIG TER REMARK Energy: 13.9916 REMARK SimpleFitness: 13.9916 REMARK FullFitness: -2152.9624 REMARK InterFull: -8.98583 REMARK IntraFull: 33.9996 REMARK solvFull: -2479.25 REMARK surfFull: 301.274 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.25 REMARK deltaGcompsolvnonpol: 301.274 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46201 REMARK deltaGligsolvnonpol: 10.812 REMARK deltaGvdw: -8.98583 REMARK deltaGelec: 0.0 REMARK deltaG: -5.4040256 REMARK Cluster: 33 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 93.076 33.053 38.747 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.347 33.485 38.039 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.092 34.363 39.020 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.560 35.780 39.085 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.642 36.389 37.727 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.931 37.563 37.558 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.138 35.566 36.618 1.00 0.00 LIG ATOM 7479 C7 LIG 1 93.967 34.249 36.814 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.380 33.391 35.767 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.351 32.341 35.301 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.669 31.453 36.472 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.746 30.973 36.801 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.260 32.315 37.586 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.115 32.780 37.099 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.858 31.491 38.731 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.685 30.290 38.287 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.011 29.488 37.197 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.719 30.439 36.072 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.632 31.003 35.844 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.474 29.545 34.879 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.548 28.476 35.020 1.00 0.00 LIG ATOM 7493 C18 LIG 1 96.885 28.518 36.481 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.521 27.652 37.062 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.822 28.669 37.694 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.358 33.874 38.832 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.302 32.722 39.762 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.580 32.236 38.223 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.129 34.395 38.706 1.00 0.00 LIG ATOM 7500 H8 LIG 1 95.081 33.916 40.016 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.175 36.380 39.760 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.523 35.811 39.428 1.00 0.00 LIG ATOM 7503 H11 LIG 1 93.879 36.062 35.690 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.075 34.007 34.939 1.00 0.00 LIG ATOM 7505 H13 LIG 1 92.470 32.909 36.131 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.265 32.803 34.913 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.904 31.757 34.493 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.082 31.156 39.399 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.503 32.124 39.343 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.904 29.648 39.144 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.645 30.660 37.920 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.559 30.079 33.929 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.477 29.099 34.932 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.443 28.728 34.445 1.00 0.00 LIG ATOM 7515 H23 LIG 1 96.169 27.490 34.738 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.943 29.283 37.864 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.076 28.177 38.637 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.514 27.884 36.996 1.00 0.00 LIG TER REMARK Energy: 13.9918 REMARK SimpleFitness: 13.9918 REMARK FullFitness: -2152.9622 REMARK InterFull: -9.01097 REMARK IntraFull: 34.024 REMARK solvFull: -2479.25 REMARK surfFull: 301.275 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2479.25 REMARK deltaGcompsolvnonpol: 301.275 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.46247 REMARK deltaGligsolvnonpol: 10.8106 REMARK deltaGvdw: -9.01097 REMARK deltaGelec: 0.0 REMARK deltaG: -5.406148 REMARK Cluster: 33 REMARK ClusterRank: 2 ATOM 7472 C1 LIG 1 93.074 33.054 38.745 1.00 0.00 LIG ATOM 7473 C2 LIG 1 94.347 33.485 38.040 1.00 0.00 LIG ATOM 7474 C3 LIG 1 95.092 34.362 39.022 1.00 0.00 LIG ATOM 7475 C4 LIG 1 94.558 35.779 39.089 1.00 0.00 LIG ATOM 7476 C5 LIG 1 94.641 36.390 37.733 1.00 0.00 LIG ATOM 7477 O1 LIG 1 94.929 37.565 37.566 1.00 0.00 LIG ATOM 7478 C6 LIG 1 94.139 35.569 36.621 1.00 0.00 LIG ATOM 7479 C7 LIG 1 93.968 34.252 36.816 1.00 0.00 LIG ATOM 7480 C8 LIG 1 93.383 33.395 35.766 1.00 0.00 LIG ATOM 7481 C9 LIG 1 94.354 32.345 35.300 1.00 0.00 LIG ATOM 7482 C10 LIG 1 94.668 31.454 36.471 1.00 0.00 LIG ATOM 7483 H1 LIG 1 93.744 30.976 36.797 1.00 0.00 LIG ATOM 7484 C11 LIG 1 95.259 32.315 37.586 1.00 0.00 LIG ATOM 7485 H2 LIG 1 96.115 32.780 37.102 1.00 0.00 LIG ATOM 7486 C12 LIG 1 95.856 31.490 38.731 1.00 0.00 LIG ATOM 7487 C13 LIG 1 96.680 30.286 38.288 1.00 0.00 LIG ATOM 7488 C14 LIG 1 96.006 29.487 37.196 1.00 0.00 LIG ATOM 7489 C15 LIG 1 95.717 30.439 36.071 1.00 0.00 LIG ATOM 7490 H3 LIG 1 96.631 31.002 35.845 1.00 0.00 LIG ATOM 7491 C16 LIG 1 95.471 29.547 34.878 1.00 0.00 LIG ATOM 7492 C17 LIG 1 96.541 28.474 35.019 1.00 0.00 LIG ATOM 7493 C18 LIG 1 96.879 28.516 36.480 1.00 0.00 LIG ATOM 7494 O2 LIG 1 97.516 27.651 37.060 1.00 0.00 LIG ATOM 7495 C19 LIG 1 94.814 28.669 37.691 1.00 0.00 LIG ATOM 7496 H4 LIG 1 92.357 33.876 38.831 1.00 0.00 LIG ATOM 7497 H5 LIG 1 93.299 32.721 39.760 1.00 0.00 LIG ATOM 7498 H6 LIG 1 92.578 32.239 38.219 1.00 0.00 LIG ATOM 7499 H7 LIG 1 96.128 34.395 38.709 1.00 0.00 LIG ATOM 7500 H8 LIG 1 95.080 33.914 40.018 1.00 0.00 LIG ATOM 7501 H9 LIG 1 95.174 36.378 39.765 1.00 0.00 LIG ATOM 7502 H10 LIG 1 93.522 35.809 39.432 1.00 0.00 LIG ATOM 7503 H11 LIG 1 93.881 36.066 35.694 1.00 0.00 LIG ATOM 7504 H12 LIG 1 93.078 34.012 34.939 1.00 0.00 LIG ATOM 7505 H13 LIG 1 92.472 32.912 36.129 1.00 0.00 LIG ATOM 7506 H14 LIG 1 95.269 32.807 34.916 1.00 0.00 LIG ATOM 7507 H15 LIG 1 93.909 31.764 34.490 1.00 0.00 LIG ATOM 7508 H16 LIG 1 95.080 31.159 39.402 1.00 0.00 LIG ATOM 7509 H17 LIG 1 96.504 32.122 39.342 1.00 0.00 LIG ATOM 7510 H18 LIG 1 96.895 29.642 39.146 1.00 0.00 LIG ATOM 7511 H19 LIG 1 97.642 30.653 37.924 1.00 0.00 LIG ATOM 7512 H20 LIG 1 95.560 30.082 33.928 1.00 0.00 LIG ATOM 7513 H21 LIG 1 94.472 29.104 34.927 1.00 0.00 LIG ATOM 7514 H22 LIG 1 97.437 28.722 34.443 1.00 0.00 LIG ATOM 7515 H23 LIG 1 96.157 27.489 34.739 1.00 0.00 LIG ATOM 7516 H24 LIG 1 93.935 29.284 37.859 1.00 0.00 LIG ATOM 7517 H25 LIG 1 95.065 28.176 38.634 1.00 0.00 LIG ATOM 7518 H26 LIG 1 94.507 27.884 36.992 1.00 0.00 LIG TER REMARK Energy: 58.6598 REMARK SimpleFitness: 58.6598 REMARK FullFitness: -2106.887 REMARK InterFull: 3.60746 REMARK IntraFull: 62.4794 REMARK solvFull: -2473.88 REMARK surfFull: 300.906 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.88 REMARK deltaGcompsolvnonpol: 300.906 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -7.41529 REMARK deltaGligsolvnonpol: 11.3174 REMARK deltaGvdw: 3.60746 REMARK deltaGelec: 0.0 REMARK deltaG: -3.96953 REMARK Cluster: 34 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 86.573 55.880 46.000 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.321 55.129 46.349 1.00 0.00 LIG ATOM 7474 C3 LIG 1 84.237 55.838 45.555 1.00 0.00 LIG ATOM 7475 C4 LIG 1 83.369 56.694 46.438 1.00 0.00 LIG ATOM 7476 C5 LIG 1 82.871 55.848 47.544 1.00 0.00 LIG ATOM 7477 O1 LIG 1 81.686 55.660 47.773 1.00 0.00 LIG ATOM 7478 C6 LIG 1 83.909 55.328 48.410 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.068 55.052 47.817 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.104 54.349 48.588 1.00 0.00 LIG ATOM 7481 C9 LIG 1 86.064 52.917 48.276 1.00 0.00 LIG ATOM 7482 C10 LIG 1 86.390 52.849 46.830 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.410 53.192 46.660 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.417 53.666 45.967 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.419 53.226 46.086 1.00 0.00 LIG ATOM 7486 C12 LIG 1 85.801 53.497 44.531 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.642 52.042 44.280 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.555 51.209 45.074 1.00 0.00 LIG ATOM 7489 C15 LIG 1 86.217 51.425 46.493 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.155 51.221 46.671 1.00 0.00 LIG ATOM 7491 C16 LIG 1 87.002 50.377 47.223 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.915 49.236 46.239 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.239 49.783 45.063 1.00 0.00 LIG ATOM 7494 O2 LIG 1 85.135 49.379 44.748 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.019 51.423 44.697 1.00 0.00 LIG ATOM 7496 H4 LIG 1 86.545 56.875 46.454 1.00 0.00 LIG ATOM 7497 H5 LIG 1 86.682 56.021 44.921 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.466 55.357 46.345 1.00 0.00 LIG ATOM 7499 H7 LIG 1 83.634 55.090 45.047 1.00 0.00 LIG ATOM 7500 H8 LIG 1 84.657 56.460 44.760 1.00 0.00 LIG ATOM 7501 H9 LIG 1 82.488 57.000 45.914 1.00 0.00 LIG ATOM 7502 H10 LIG 1 83.893 57.571 46.829 1.00 0.00 LIG ATOM 7503 H11 LIG 1 83.729 55.147 49.458 1.00 0.00 LIG ATOM 7504 H12 LIG 1 85.938 54.413 49.644 1.00 0.00 LIG ATOM 7505 H13 LIG 1 87.072 54.793 48.394 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.076 52.491 48.483 1.00 0.00 LIG ATOM 7507 H15 LIG 1 86.797 52.391 48.892 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.829 53.814 44.342 1.00 0.00 LIG ATOM 7509 H17 LIG 1 85.147 54.047 43.851 1.00 0.00 LIG ATOM 7510 H18 LIG 1 85.965 51.849 43.295 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.593 51.748 44.391 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.558 50.115 48.186 1.00 0.00 LIG ATOM 7513 H21 LIG 1 88.041 50.678 47.388 1.00 0.00 LIG ATOM 7514 H22 LIG 1 87.907 48.906 45.940 1.00 0.00 LIG ATOM 7515 H23 LIG 1 86.300 48.426 46.598 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.555 51.972 45.469 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.094 52.013 43.782 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.573 50.498 44.504 1.00 0.00 LIG TER REMARK Energy: 134.425 REMARK SimpleFitness: 134.425 REMARK FullFitness: -2035.6526 REMARK InterFull: 30.4604 REMARK IntraFull: 105.345 REMARK solvFull: -2472.47 REMARK surfFull: 301.012 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2472.47 REMARK deltaGcompsolvnonpol: 301.012 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -6.64686 REMARK deltaGligsolvnonpol: 11.9051 REMARK deltaGvdw: 30.4604 REMARK deltaGelec: 0.0 REMARK deltaG: -1.4355532 REMARK Cluster: 34 REMARK ClusterRank: 1 ATOM 7472 C1 LIG 1 86.145 55.829 46.484 1.00 0.00 LIG ATOM 7473 C2 LIG 1 85.195 54.766 47.015 1.00 0.00 LIG ATOM 7474 C3 LIG 1 83.827 55.375 46.885 1.00 0.00 LIG ATOM 7475 C4 LIG 1 82.809 54.420 47.464 1.00 0.00 LIG ATOM 7476 C5 LIG 1 83.271 53.524 48.497 1.00 0.00 LIG ATOM 7477 O1 LIG 1 82.690 52.514 48.865 1.00 0.00 LIG ATOM 7478 C6 LIG 1 84.281 54.132 49.283 1.00 0.00 LIG ATOM 7479 C7 LIG 1 85.282 54.491 48.477 1.00 0.00 LIG ATOM 7480 C8 LIG 1 86.539 53.947 48.850 1.00 0.00 LIG ATOM 7481 C9 LIG 1 86.431 52.477 48.521 1.00 0.00 LIG ATOM 7482 C10 LIG 1 86.459 52.514 47.024 1.00 0.00 LIG ATOM 7483 H1 LIG 1 87.421 52.936 46.762 1.00 0.00 LIG ATOM 7484 C11 LIG 1 85.394 53.389 46.343 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.468 52.827 46.418 1.00 0.00 LIG ATOM 7486 C12 LIG 1 85.635 53.417 44.854 1.00 0.00 LIG ATOM 7487 C13 LIG 1 85.721 51.985 44.346 1.00 0.00 LIG ATOM 7488 C14 LIG 1 86.720 51.139 45.071 1.00 0.00 LIG ATOM 7489 C15 LIG 1 86.234 51.165 46.471 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.152 51.040 46.451 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.690 49.901 47.119 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.209 49.010 45.994 1.00 0.00 LIG ATOM 7493 C18 LIG 1 86.813 49.672 44.851 1.00 0.00 LIG ATOM 7494 O2 LIG 1 87.845 49.182 44.428 1.00 0.00 LIG ATOM 7495 C19 LIG 1 88.115 51.627 44.819 1.00 0.00 LIG ATOM 7496 H4 LIG 1 86.174 56.699 47.147 1.00 0.00 LIG ATOM 7497 H5 LIG 1 85.828 56.173 45.495 1.00 0.00 LIG ATOM 7498 H6 LIG 1 87.161 55.438 46.387 1.00 0.00 LIG ATOM 7499 H7 LIG 1 83.608 55.591 45.836 1.00 0.00 LIG ATOM 7500 H8 LIG 1 83.778 56.331 47.419 1.00 0.00 LIG ATOM 7501 H9 LIG 1 82.679 53.700 46.676 1.00 0.00 LIG ATOM 7502 H10 LIG 1 81.867 54.904 47.737 1.00 0.00 LIG ATOM 7503 H11 LIG 1 84.322 53.730 50.269 1.00 0.00 LIG ATOM 7504 H12 LIG 1 86.882 54.199 49.850 1.00 0.00 LIG ATOM 7505 H13 LIG 1 87.242 54.425 48.198 1.00 0.00 LIG ATOM 7506 H14 LIG 1 85.539 51.969 48.902 1.00 0.00 LIG ATOM 7507 H15 LIG 1 87.285 51.920 48.906 1.00 0.00 LIG ATOM 7508 H16 LIG 1 86.559 53.949 44.617 1.00 0.00 LIG ATOM 7509 H17 LIG 1 84.820 53.939 44.344 1.00 0.00 LIG ATOM 7510 H18 LIG 1 86.068 52.033 43.343 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.734 51.514 44.361 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.179 49.692 48.060 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.777 49.882 47.258 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.138 49.083 45.830 1.00 0.00 LIG ATOM 7515 H23 LIG 1 86.508 47.974 46.019 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.187 52.690 44.994 1.00 0.00 LIG ATOM 7517 H25 LIG 1 88.424 51.460 43.785 1.00 0.00 LIG ATOM 7518 H26 LIG 1 88.819 51.129 45.483 1.00 0.00 LIG TER REMARK Energy: 104.49 REMARK SimpleFitness: 104.49 REMARK FullFitness: -2062.3098 REMARK InterFull: 10.156 REMARK IntraFull: 100.381 REMARK solvFull: -2473.74 REMARK surfFull: 300.893 REMARK extraFull: 0.0 REMARK deltaGcompsolvpol: -2473.74 REMARK deltaGcompsolvnonpol: 300.893 REMARK deltaGprotsolvpol: -2479.74 REMARK deltaGprotsolvnonpol: 301.568 REMARK deltaGligsolvpol: -6.65953 REMARK deltaGligsolvnonpol: 11.4948 REMARK deltaGvdw: 10.156 REMARK deltaGelec: 0.0 REMARK deltaG: -3.405741 REMARK Cluster: 35 REMARK ClusterRank: 0 ATOM 7472 C1 LIG 1 85.176 55.661 43.303 1.00 0.00 LIG ATOM 7473 C2 LIG 1 84.933 55.541 44.783 1.00 0.00 LIG ATOM 7474 C3 LIG 1 83.716 56.447 44.927 1.00 0.00 LIG ATOM 7475 C4 LIG 1 83.297 56.772 46.345 1.00 0.00 LIG ATOM 7476 C5 LIG 1 84.448 56.569 47.232 1.00 0.00 LIG ATOM 7477 O1 LIG 1 84.317 55.952 48.276 1.00 0.00 LIG ATOM 7478 C6 LIG 1 85.780 56.885 46.681 1.00 0.00 LIG ATOM 7479 C7 LIG 1 86.002 56.223 45.533 1.00 0.00 LIG ATOM 7480 C8 LIG 1 87.247 55.487 45.331 1.00 0.00 LIG ATOM 7481 C9 LIG 1 87.154 54.428 46.407 1.00 0.00 LIG ATOM 7482 C10 LIG 1 86.203 53.484 45.817 1.00 0.00 LIG ATOM 7483 H1 LIG 1 86.758 53.290 44.911 1.00 0.00 LIG ATOM 7484 C11 LIG 1 84.873 54.059 45.321 1.00 0.00 LIG ATOM 7485 H2 LIG 1 84.132 53.997 46.123 1.00 0.00 LIG ATOM 7486 C12 LIG 1 84.576 53.007 44.278 1.00 0.00 LIG ATOM 7487 C13 LIG 1 84.540 51.584 44.835 1.00 0.00 LIG ATOM 7488 C14 LIG 1 85.839 51.152 45.499 1.00 0.00 LIG ATOM 7489 C15 LIG 1 85.964 52.186 46.561 1.00 0.00 LIG ATOM 7490 H3 LIG 1 85.031 52.272 47.129 1.00 0.00 LIG ATOM 7491 C16 LIG 1 86.963 51.578 47.493 1.00 0.00 LIG ATOM 7492 C17 LIG 1 86.601 50.126 47.587 1.00 0.00 LIG ATOM 7493 C18 LIG 1 85.912 49.891 46.287 1.00 0.00 LIG ATOM 7494 O2 LIG 1 85.850 48.788 45.768 1.00 0.00 LIG ATOM 7495 C19 LIG 1 87.052 50.983 44.576 1.00 0.00 LIG ATOM 7496 H4 LIG 1 85.460 56.678 43.012 1.00 0.00 LIG ATOM 7497 H5 LIG 1 84.237 55.433 42.803 1.00 0.00 LIG ATOM 7498 H6 LIG 1 85.944 54.980 42.926 1.00 0.00 LIG ATOM 7499 H7 LIG 1 82.884 56.089 44.332 1.00 0.00 LIG ATOM 7500 H8 LIG 1 83.952 57.410 44.457 1.00 0.00 LIG ATOM 7501 H9 LIG 1 82.503 56.121 46.706 1.00 0.00 LIG ATOM 7502 H10 LIG 1 82.958 57.807 46.442 1.00 0.00 LIG ATOM 7503 H11 LIG 1 86.574 57.083 47.389 1.00 0.00 LIG ATOM 7504 H12 LIG 1 88.131 56.084 45.293 1.00 0.00 LIG ATOM 7505 H13 LIG 1 87.330 55.021 44.351 1.00 0.00 LIG ATOM 7506 H14 LIG 1 86.867 54.748 47.414 1.00 0.00 LIG ATOM 7507 H15 LIG 1 88.088 53.905 46.485 1.00 0.00 LIG ATOM 7508 H16 LIG 1 85.364 53.041 43.532 1.00 0.00 LIG ATOM 7509 H17 LIG 1 83.657 53.225 43.756 1.00 0.00 LIG ATOM 7510 H18 LIG 1 83.742 51.644 45.561 1.00 0.00 LIG ATOM 7511 H19 LIG 1 84.242 50.837 44.109 1.00 0.00 LIG ATOM 7512 H20 LIG 1 86.989 52.065 48.471 1.00 0.00 LIG ATOM 7513 H21 LIG 1 87.946 51.607 47.032 1.00 0.00 LIG ATOM 7514 H22 LIG 1 85.918 49.941 48.411 1.00 0.00 LIG ATOM 7515 H23 LIG 1 87.497 49.515 47.678 1.00 0.00 LIG ATOM 7516 H24 LIG 1 88.009 51.100 45.089 1.00 0.00 LIG ATOM 7517 H25 LIG 1 87.044 51.717 43.772 1.00 0.00 LIG ATOM 7518 H26 LIG 1 87.083 49.996 44.112 1.00 0.00 LIG TER TER