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 31 9001 42.51800 21.88400 54.02100 0.000 0 0 1 9002 40.96700 21.30100 52.24400 0.000 0 0 1 9003 41.20000 21.83200 53.56100 0.000 0 0 1 9005 41.88800 19.97800 51.19100 1.610 777 0 1 9006 39.96100 20.07393 45.83290 2.109 479 0 1 9007 41.11078 20.02622 45.59173 2.476 817 0 1 9009 42.19600 20.29633 46.88828 2.116 1189 0 1 9010 42.33133 21.83166 51.76377 1.579 1649 0 1 9011 40.79700 20.54919 51.29002 1.703 446 0 1 9012 40.57920 19.89321 49.83915 1.669 480 0 1 9013 42.36270 20.03928 49.88436 1.872 455 0 1 9014 42.41679 19.92431 48.17457 2.002 1190 0 1 9016 43.38574 22.07155 55.00899 1.610 1649 0 1 9017 40.74907 21.79920 54.86760 1.937 2297 0 1 9020 41.85063 21.29845 52.85329 2.052 1649 0 1 9022 42.92198 20.61014 51.98700 1.810 1420 0 1 9028 39.21139 20.13579 46.83216 1.400 109 0 1 9029 41.49907 18.69088 46.83209 2.102 817 0 1 9030 40.08481 19.92880 46.93048 1.661 111 0 1 9031 40.59275 18.13837 45.44394 1.758 817 0 1 9032 40.98848 18.82924 49.73661 1.400 455 0 1 9033 38.63165 20.55626 50.53225 1.484 110 0 1 9034 40.91994 19.68322 48.24278 1.786 111 0 1 9042 40.18100 21.12000 50.94800 2.342 111 0 1 9046 41.88745 18.46800 48.13595 2.202 480 0 1 9048 40.10600 21.67600 55.10800 2.048 455 0 1 9053 43.21862 20.88670 53.19949 1.989 424 0 1 9056 41.36500 23.77300 53.05800 1.679 425 1 2 9057 40.18100 21.12000 50.94800 1.724 425 0 1 9058 43.32805 21.44564 52.10592 1.606 1420 0 1 9063 38.94348 21.63045 52.30002 1.447 447 0 1