DOCK 5.2 ligand_atoms positive (1) negative (2) acceptor (3) donor (4) ester_o (5) amide_o (6) neutral (7) not_neutral (8) positive_or_donor (9) negative_or_acceptor (10) neutral_or_acceptor_or_donor (11) donacc (12) cluster 1 number of spheres in cluster 108 9001 52.19900 42.00000 24.64700 0.000 0 0 0 9002 50.75200 42.50900 26.23000 0.000 0 0 0 9003 50.54500 35.74700 27.92100 0.000 0 0 0 9004 48.71100 36.18800 26.77100 0.000 0 0 0 9005 51.45500 41.66100 25.51900 0.000 0 0 0 9006 51.21100 40.25100 25.85900 0.000 0 0 0 9007 51.56100 39.29500 24.91300 0.000 0 0 0 9008 51.30300 37.94000 25.19600 0.000 0 0 0 9009 50.64100 37.53800 26.37300 0.000 0 0 0 9010 50.39500 38.50800 27.37000 0.000 0 0 0 9011 50.64500 39.86900 27.09200 0.000 0 0 0 9012 50.13000 36.13900 26.65100 0.000 0 0 0 9013 50.57400 35.08900 25.65300 0.000 0 0 0 9014 51.62400 34.19300 25.97900 0.000 0 0 0 9015 51.95300 33.15000 25.08600 0.000 0 0 0 9016 51.30500 33.02000 23.84600 0.000 0 0 0 9017 50.34300 34.00600 23.45400 0.000 0 0 0 9018 49.95800 34.98100 24.40100 0.000 0 0 0 9019 49.66200 34.01800 22.09300 0.000 0 0 0 9020 50.28500 33.02800 21.09000 0.000 0 0 0 9021 50.84600 31.73600 21.67000 0.000 0 0 0 9022 51.66000 31.83800 22.95100 0.000 0 0 0 9023 49.53100 35.08900 28.63000 0.000 0 0 0 9024 48.27500 35.28900 27.77800 0.000 0 0 0 9025 49.79800 35.37100 21.38800 0.000 0 0 0 9026 48.14800 33.75200 22.30200 0.000 0 0 0 9027 51.35700 30.51200 23.67300 0.000 0 0 0 9028 53.16900 31.91300 22.60000 0.000 0 0 0 9029 46.87403 45.89704 32.28614 1.867 978 0 0 9030 45.15328 47.62470 29.56586 1.603 526 0 0 9031 47.39059 46.05195 30.35786 2.058 525 0 0 9032 48.35711 47.21521 29.78200 1.779 221 0 0 9033 46.66600 47.19045 29.12447 1.874 525 0 0 9034 47.64595 47.17903 28.86583 2.205 564 0 0 9035 46.92273 47.76016 28.33239 2.253 525 0 0 9036 54.07745 32.62233 21.89102 1.418 170 0 0 9037 53.07552 38.93508 24.55447 1.401 190 0 0 9038 53.58578 33.28760 25.25374 1.414 176 0 0 9039 52.27262 31.88551 22.29152 2.473 1523 0 0 9040 50.39568 36.75972 22.51244 1.482 537 0 0 9041 50.09754 34.42289 21.43242 2.326 772 0 0 9042 53.08553 32.40838 20.84988 1.400 748 0 0 9043 51.71275 33.28709 19.50708 1.417 772 0 0 9044 54.79854 32.90800 23.75051 1.400 169 0 0 9045 52.26628 41.67907 26.30613 1.401 218 0 0 9046 50.90362 34.68471 28.85200 1.618 1491 0 0 9047 50.95502 34.59327 28.04260 1.733 1491 0 0 9048 52.50253 34.10668 27.36482 1.528 1492 0 0 9049 52.05006 35.53006 26.21627 1.472 169 0 0 9050 52.28559 37.82188 25.76404 1.527 169 0 0 9051 48.61969 43.46624 29.21374 1.545 507 0 0 9052 48.20314 44.55426 30.92091 1.934 507 0 0 9053 48.58141 35.60559 29.67371 1.439 476 0 0 9054 50.27419 35.66301 29.07241 1.664 195 0 0 9055 48.77323 42.52150 27.43959 1.779 564 0 0 9056 49.18884 37.73377 27.07536 1.401 536 0 0 9057 48.14993 36.65918 27.47595 1.401 513 0 0 9058 49.30310 35.78876 27.79086 2.266 1457 0 0 9059 49.31424 36.72698 27.23982 1.883 536 0 0 9060 50.30326 37.79623 27.83869 1.622 195 0 0 9061 47.30531 43.97436 30.55051 1.554 525 0 0 9062 48.46952 35.24306 26.33428 1.418 1457 0 0 9063 48.38802 35.07650 25.40879 1.433 1457 0 0 9064 44.09585 47.45756 24.89348 1.475 548 0 0 9065 48.14483 43.96500 29.87768 1.611 507 0 0 9066 48.08010 44.83615 29.93503 1.703 221 0 0 9067 47.80465 46.53912 29.38570 2.010 221 0 0 9068 46.12588 47.76841 28.57369 2.071 109 0 0 9069 44.11483 47.35171 27.68900 1.722 526 0 0 9070 46.86447 47.07658 26.90304 1.628 564 0 0 9071 44.82871 47.04327 28.91876 1.450 525 0 0 9072 49.57970 42.40328 26.84997 1.617 218 0 0 9073 51.01170 38.45122 23.29958 1.585 635 0 0 9074 51.31683 40.41946 24.43500 1.600 635 0 0 9075 50.48016 36.18153 24.98940 1.675 169 0 0 9076 50.30119 36.31150 23.44717 1.448 169 0 0 9077 50.57600 36.26770 21.81484 1.462 169 0 0 9078 49.57971 35.82728 20.45635 1.409 772 0 0 9079 51.37389 41.77822 24.14604 1.412 531 0 0 9080 50.74992 32.57842 19.32780 1.400 772 0 0 9081 52.20040 32.56718 20.90857 1.643 170 0 0 9082 46.35650 32.50930 23.23273 1.400 1456 0 0 9083 48.13596 31.88766 23.07522 1.412 1456 0 0 9084 48.62771 32.54226 22.71622 1.919 1457 0 0 9085 46.90581 33.04775 22.54421 1.523 802 0 0 9086 49.18621 33.36718 20.76810 2.073 772 0 0 9087 47.97151 33.47956 20.33145 1.464 802 0 0 9088 48.17355 34.82814 20.02596 1.422 802 0 0 9089 47.88416 36.00948 19.60331 1.401 802 0 0 9090 48.62999 34.16253 20.70162 1.904 802 0 0 9091 51.00134 33.92213 20.38933 1.558 170 0 0 9092 46.24883 34.12136 23.38205 1.408 515 0 0 9093 47.65809 33.17715 21.99120 1.667 763 0 0 9094 46.45770 46.21852 30.70744 1.708 109 0 0 9095 45.49411 47.15687 30.11890 1.400 109 0 0 9096 47.39376 44.63226 32.21147 1.651 249 0 0 9097 51.68613 32.82114 25.96278 1.409 1492 0 0 9098 47.65424 33.01167 22.93857 1.898 763 0 0 9099 49.20982 35.36574 25.64155 1.666 536 0 0 9100 50.76879 34.35417 24.87129 1.729 169 0 0 9101 51.64659 31.13519 24.88471 1.699 1492 0 0 9102 49.54962 34.36932 23.20685 2.267 537 0 0 9103 47.67984 34.13927 23.51917 1.867 537 0 0 9104 48.96000 31.31586 22.97845 1.685 763 0 0 9105 51.13109 30.33857 25.31374 1.400 1457 0 0 9106 51.33178 29.97500 22.34898 1.659 747 0 0 9107 49.56038 30.01908 23.25326 1.534 1453 0 0 9108 52.73876 32.20330 23.55288 1.973 169 0 0