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 120 9001 27.93573 21.76547 201.79826 2.745 761 0 0 9002 26.50893 22.18000 200.89676 1.928 4037 0 0 9003 29.47159 21.95252 201.60257 1.525 727 0 0 9004 29.09492 22.35607 208.28987 2.405 468 0 0 9005 27.22831 21.70448 202.72986 2.800 4037 0 0 9006 28.28579 27.13245 212.88310 1.696 672 0 0 9007 24.35998 21.78294 204.92987 1.503 468 0 0 9008 29.79669 22.78374 207.77959 2.206 727 0 0 9009 26.42184 25.68584 212.13570 1.757 505 0 0 9010 28.22194 24.81300 211.15779 2.435 699 0 0 9011 28.07746 26.10000 212.04263 2.177 505 0 0 9012 24.06692 21.96536 200.33150 1.541 3604 0 0 9013 25.77171 21.99500 204.07930 2.385 4037 0 0 9014 28.57715 23.48461 209.18066 2.249 699 0 0 9015 26.93534 22.16137 203.98347 2.817 4037 0 0 9016 29.88147 26.19956 211.05865 1.825 699 0 0 9017 27.86854 22.08426 199.98610 1.846 3604 0 0 9018 28.37420 24.40373 210.04712 2.254 467 0 0 9019 28.99141 27.42924 211.88303 1.905 706 0 0 9020 28.59412 26.10000 211.23390 2.385 706 0 0 9021 28.35397 22.98582 206.48752 2.177 727 0 0 9022 28.78355 23.56640 207.28053 2.477 727 0 0 9023 26.63626 26.26792 211.11867 1.401 467 0 0 9024 29.67269 25.55324 209.55807 1.785 699 0 0 9025 27.60266 23.92672 198.51137 1.407 3604 0 0 9026 27.72393 22.99000 199.98804 1.849 3604 0 0 9027 30.59714 25.67527 208.82004 1.401 697 0 0 9028 28.29079 22.08075 206.14861 2.181 468 0 0 9029 30.74137 25.13570 207.96468 1.403 701 0 0 9030 28.13361 23.50002 203.37933 1.774 727 0 0 9031 29.44166 25.10212 208.64674 2.197 706 0 0 9032 27.69757 22.03242 205.39275 2.216 727 0 0 9033 28.81613 24.52862 208.05643 2.780 467 0 0 9034 30.78200 26.34992 210.82629 1.451 668 0 0 9035 26.98960 23.21195 200.43428 1.845 4037 0 0 9036 26.71144 23.37974 204.77817 2.321 468 0 0 9037 30.24117 27.16713 211.44867 1.401 669 0 0 9038 26.65198 24.29732 199.18216 1.400 3604 0 0 9039 27.61284 24.31184 199.24852 1.782 4033 0 0 9040 30.55100 25.06710 206.80716 1.485 701 0 0 9041 28.29701 25.79375 209.27699 2.200 706 0 0 9042 28.67473 24.09227 203.80437 1.412 735 0 0 9043 28.53168 24.30844 204.91464 1.716 735 0 0 9044 28.04952 24.57007 206.48195 2.622 468 0 0 9045 26.02965 24.28115 205.37119 1.989 468 0 0 9046 28.59177 24.47452 200.05573 1.611 738 0 0 9047 24.47140 23.23967 204.33530 1.554 4037 0 0 9048 29.45200 24.92563 205.80008 1.727 727 0 0 9049 29.23269 23.97112 201.41206 1.678 761 0 0 9050 24.91334 24.71014 205.32562 2.107 468 0 0 9051 26.80492 24.81300 206.15530 2.093 737 0 0 9052 29.24915 23.95269 202.22351 1.424 727 0 0 9053 27.73934 26.16915 208.43524 1.877 706 0 0 9054 20.74595 27.32607 202.63770 1.401 4000 0 0 9055 27.00137 26.72581 208.88803 1.428 706 0 0 9056 20.91065 26.76949 204.17700 1.586 4038 0 0 9057 28.56956 25.83653 206.89021 2.357 735 0 0 9058 24.72467 25.52269 205.68874 1.781 739 0 0 9059 25.50639 25.37117 205.83055 1.810 467 0 0 9060 29.36222 26.20553 206.33298 1.641 735 0 0 9061 21.88910 26.31960 204.98262 1.422 440 0 0 9062 27.15680 26.53942 207.67642 1.790 504 0 0 9063 25.12635 26.09188 206.08893 1.638 467 0 0 9064 21.57483 27.35700 204.93846 1.771 4038 0 0 9065 23.63091 25.45173 205.63258 1.791 438 0 0 9066 22.73889 26.39010 206.48140 1.676 440 0 0 9067 26.54656 26.43862 206.66505 1.914 467 0 0 9068 22.35220 28.00146 206.50345 1.495 2642 0 0 9069 30.88443 33.14137 205.83150 1.401 4087 0 0 9070 26.37303 35.09974 196.36324 1.403 4048 0 0 9071 23.55837 35.28628 203.06566 1.401 4029 0 0 9072 25.44791 36.28934 196.09726 1.401 2904 0 0 9073 23.44306 27.63600 205.51828 1.660 2642 0 0 9074 30.13481 33.06709 206.37367 1.400 2678 0 0 9075 24.05301 34.89220 201.48064 1.441 4029 0 0 9076 26.46119 36.11725 201.57788 1.401 2593 0 0 9077 26.35199 35.74967 197.18532 2.017 4049 0 0 9078 24.19385 27.71671 205.84093 1.402 739 0 0 9079 29.69201 33.22285 205.06326 1.515 2677 0 0 9080 25.12439 33.51199 200.59081 1.881 4052 0 0 9081 24.35625 34.19056 203.65482 1.400 4029 0 0 9082 25.44557 35.35155 202.36940 1.623 2593 0 0 9083 24.88075 34.79877 203.08862 1.950 2593 0 0 9084 29.36681 32.73219 206.48041 1.400 2678 0 0 9085 24.34205 34.40784 199.77043 2.048 2620 0 0 9086 25.18196 27.85050 206.26682 1.413 739 0 0 9087 28.97831 34.11315 202.73830 1.401 4087 0 0 9088 26.83741 33.45531 205.27634 1.580 2639 0 0 9089 25.28167 34.48627 199.92999 2.127 2620 0 0 9090 28.47945 32.18276 206.42400 1.545 2639 0 0 9091 25.27619 32.73965 202.05647 1.555 4055 0 0 9092 25.41600 36.19900 197.44901 0.000 0 0 0 9093 26.39800 36.79300 198.28500 0.000 0 0 0 9094 27.65885 33.07600 205.32669 1.806 2639 0 0 9095 24.74700 35.03400 197.84599 0.000 0 0 0 9096 27.91778 32.40205 204.62843 2.286 2639 0 0 9097 27.70381 28.38012 206.31142 1.533 2639 0 0 9098 26.72100 36.20300 199.54601 0.000 0 0 0 9099 26.38502 37.90018 198.60381 1.415 2620 0 0 9100 25.14202 32.69813 200.43169 1.401 4055 0 0 9101 25.04100 34.41300 199.10001 0.000 0 0 0 9102 27.90208 36.02724 200.81836 1.400 4078 0 0 9103 26.04800 35.01200 199.96300 0.000 0 0 0 9104 29.21144 35.08200 201.78273 1.536 2593 0 0 9105 26.09756 28.42966 206.22624 1.406 739 0 0 9106 23.80095 34.29960 198.79691 1.795 3994 0 0 9107 28.41200 32.99800 205.94400 0.000 0 0 0 9108 23.80569 34.66702 197.93822 1.897 2929 0 0 9109 26.38700 34.36300 201.28101 0.000 0 0 0 9110 27.77200 34.17700 201.68800 0.000 0 0 0 9111 25.37600 33.89000 202.18100 0.000 0 0 0 9112 27.24500 32.38000 205.14900 0.000 0 0 0 9113 28.05700 33.54200 202.93300 0.000 0 0 0 9114 25.64900 33.26600 203.40601 0.000 0 0 0 9115 26.99400 33.08600 203.79100 0.000 0 0 0 9116 27.42200 30.90700 204.81700 0.000 0 0 0 9117 24.79641 32.57073 204.21516 1.617 4028 0 0 9118 26.71099 29.11477 205.88608 1.500 739 0 0 9119 26.50543 30.97388 204.24257 1.738 4055 0 0 9120 28.39600 30.44500 204.27400 0.000 0 0 0