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 42 9001 17.08000 94.43400 44.01100 0.000 0 0 0 9002 16.78000 95.21000 45.16500 0.000 0 0 0 9003 17.62600 96.44700 45.30200 0.000 0 0 0 9004 18.98200 96.12800 45.63000 0.000 0 0 0 9005 17.76000 97.33200 44.17800 0.000 0 0 0 9006 18.32300 98.51400 44.65700 0.000 0 0 0 9007 18.90300 96.73800 43.50600 0.000 0 0 0 9008 19.87500 96.44900 44.59700 0.000 0 0 0 9009 20.73100 95.21600 44.41100 0.000 0 0 0 9010 22.07500 95.42900 44.58200 0.000 0 0 0 9011 22.53300 96.53900 44.82200 0.000 0 0 0 9012 22.87700 94.37000 44.42000 0.000 0 0 0 9013 22.43200 93.08200 44.08800 0.000 0 0 0 9014 23.25900 92.15500 43.94500 0.000 0 0 0 9015 20.98900 92.89900 43.92400 0.000 0 0 0 9016 20.43300 91.45800 43.57700 0.000 0 0 0 9017 20.20500 93.95400 44.08100 0.000 0 0 0 9018 15.20491 94.51955 42.31519 1.471 808 0 0 9019 13.81607 92.49443 41.59257 1.400 257 0 0 9020 16.25288 94.88023 44.21679 1.774 1251 0 0 9021 16.74954 94.72146 43.31349 1.785 97 0 0 9022 21.38790 90.26700 44.76911 1.472 844 0 0 9023 20.20065 90.69187 43.73460 1.581 805 0 0 9024 18.24954 95.43134 44.43044 2.651 97 0 0 9025 16.30080 95.13250 46.04202 1.436 1251 0 0 9026 21.42712 97.50227 46.68286 1.437 403 0 0 9027 19.81916 97.03627 46.15300 1.602 370 0 0 9028 22.13257 98.94210 43.17852 1.401 1321 0 0 9029 25.28133 96.94369 43.91072 1.400 901 0 0 9030 18.97683 96.41805 44.67347 2.653 403 0 0 9031 18.32715 93.72544 43.63216 2.004 307 0 0 9032 20.69638 89.36414 42.99263 1.417 629 0 0 9033 21.76047 91.43893 43.31153 1.801 873 0 0 9034 21.24727 90.32272 43.02830 1.555 839 0 0 9035 21.70863 92.27090 43.98780 1.924 600 0 0 9036 21.39046 96.96959 44.82980 2.092 403 0 0 9037 24.36301 97.54702 43.91851 1.536 903 0 0 9038 23.67131 98.01845 43.92963 1.550 392 0 0 9039 20.07807 97.54417 43.57267 1.400 405 0 0 9040 20.96779 97.73640 43.88148 1.457 405 0 0 9041 17.63686 98.49170 45.99092 1.401 371 0 0 9042 16.81592 97.94492 44.23445 1.562 98 0 0