Calculation of Aqueous Proton-Dissociation Constants of Quinoline and Hydroxyquinolines: A Comparison of Solvation Models Brian J. Smith Biomolecular Research Institute, Parkville, Victoria 3052, Australia Supporting Information: Cartesian coordinates, atomic radii and charges in PDB format. HEADER atom type in columns 14-15 HEADER atom coordinates in columns 31-54 HEADER atom radii in columns 55-60 HEADER atom charges in columns 61-67 HEADER Quinoline ATOM 1 C MOL 1 2.380 -0.789 0.000 1.77 -0.101 ATOM 2 C MOL 1 2.422 0.624 0.000 1.77 -0.042 ATOM 3 C MOL 1 1.254 1.356 0.000 1.69 -0.345 ATOM 4 C MOL 1 0.000 0.700 0.000 1.70 0.609 ATOM 5 C MOL 1 -0.043 -0.728 0.000 1.70 -0.001 ATOM 6 C MOL 1 1.173 -1.455 0.000 1.74 -0.255 ATOM 7 C MOL 1 -1.315 -1.346 0.000 1.75 -0.024 ATOM 8 C MOL 1 -2.442 -0.557 0.000 1.79 -0.365 ATOM 9 C MOL 1 -2.294 0.849 0.000 1.80 0.418 ATOM 10 N MOL 1 -1.127 1.477 0.000 1.77 -0.725 ATOM 11 H MOL 1 3.309 -1.353 0.000 0.89 0.106 ATOM 12 H MOL 1 3.383 1.132 0.000 0.89 0.104 ATOM 13 H MOL 1 1.255 2.443 0.000 0.85 0.166 ATOM 14 H MOL 1 -3.178 1.486 0.000 0.85 0.039 ATOM 15 H MOL 1 -3.437 -0.995 0.000 0.91 0.145 ATOM 16 H MOL 1 -1.387 -2.433 0.000 0.90 0.124 ATOM 17 H MOL 1 1.140 -2.543 0.000 0.90 0.149 TER HEADER Quinoline(+) ATOM 1 C MOL 1 2.456 -0.618 0.000 1.90 -0.114 ATOM 2 C MOL 1 2.389 0.797 0.000 1.90 0.102 ATOM 3 C MOL 1 1.176 1.450 0.000 1.89 -0.409 ATOM 4 C MOL 1 0.000 0.675 0.000 1.90 0.487 ATOM 5 C MOL 1 0.042 -0.750 0.000 1.90 -0.007 ATOM 6 C MOL 1 1.310 -1.382 0.000 1.89 -0.153 ATOM 7 C MOL 1 -1.177 -1.461 0.000 1.85 0.086 ATOM 8 C MOL 1 -2.386 -0.791 0.000 1.88 -0.291 ATOM 9 C MOL 1 -2.395 0.605 0.000 1.89 0.310 ATOM 10 N MOL 1 -1.236 1.270 0.000 2.02 -0.545 ATOM 11 H MOL 1 3.427 -1.103 0.000 0.93 0.143 ATOM 12 H MOL 1 3.308 1.376 0.000 0.93 0.128 ATOM 13 H MOL 1 1.123 2.536 0.000 0.90 0.198 ATOM 14 H MOL 1 -1.267 2.292 0.000 1.01 0.422 ATOM 15 H MOL 1 -3.302 1.199 0.000 0.93 0.143 ATOM 16 H MOL 1 -3.330 -1.325 0.000 0.92 0.177 ATOM 17 H MOL 1 -1.156 -2.549 0.000 0.86 0.161 ATOM 18 H MOL 1 1.361 -2.467 0.000 0.91 0.162 TER HEADER 2-hydroxyquinoline ATOM 1 C MOL 1 -2.804 0.771 0.000 1.77 -0.149 ATOM 2 C MOL 1 -2.032 1.952 0.000 1.79 -0.052 ATOM 3 C MOL 1 -0.654 1.888 0.000 1.69 -0.302 ATOM 4 C MOL 1 0.000 0.636 0.000 1.70 0.571 ATOM 5 C MOL 1 -0.778 -0.558 0.000 1.70 -0.048 ATOM 6 C MOL 1 -2.189 -0.464 0.000 1.74 -0.172 ATOM 7 C MOL 1 -0.081 -1.796 0.000 1.76 -0.047 ATOM 8 C MOL 1 1.288 -1.807 0.000 1.74 -0.431 ATOM 9 C MOL 1 1.960 -0.556 0.000 1.70 0.895 ATOM 10 N MOL 1 1.372 0.617 0.000 1.76 -0.858 ATOM 11 H MOL 1 -0.038 2.783 0.000 0.84 0.160 ATOM 12 H MOL 1 -2.529 2.919 0.000 0.90 0.108 ATOM 13 H MOL 1 -3.889 0.837 0.000 0.89 0.113 ATOM 14 H MOL 1 -2.781 -1.378 0.000 0.91 0.131 ATOM 15 H MOL 1 -0.643 -2.729 0.000 0.87 0.142 ATOM 16 O MOL 1 3.319 -0.595 0.000 1.56 -0.711 ATOM 17 H MOL 1 1.867 -2.724 0.000 0.87 0.193 ATOM 18 H MOL 1 3.601 0.342 0.000 0.94 0.458 TER HEADER 2-hydroxyquinoline(+) ATOM 1 C MOL 1 -2.750 1.019 0.000 1.90 -0.141 ATOM 2 C MOL 1 -1.879 2.131 0.000 1.90 0.096 ATOM 3 C MOL 1 -0.509 1.960 0.000 1.87 -0.377 ATOM 4 C MOL 1 0.000 0.652 0.000 1.90 0.472 ATOM 5 C MOL 1 -0.854 -0.479 0.000 1.90 -0.067 ATOM 6 C MOL 1 -2.252 -0.267 0.000 1.87 -0.127 ATOM 7 C MOL 1 -0.264 -1.768 0.000 1.83 0.150 ATOM 8 C MOL 1 1.099 -1.933 0.000 1.87 -0.510 ATOM 9 C MOL 1 1.920 -0.789 0.000 1.86 0.833 ATOM 10 N MOL 1 1.362 0.423 0.000 1.99 -0.661 ATOM 11 H MOL 1 -3.824 1.183 0.000 0.93 0.149 ATOM 12 H MOL 1 -2.292 3.136 0.000 0.92 0.128 ATOM 13 H MOL 1 0.162 2.816 0.000 0.90 0.188 ATOM 14 H MOL 1 2.003 1.221 0.000 0.99 0.472 ATOM 15 H MOL 1 1.552 -2.919 0.000 0.91 0.210 ATOM 16 H MOL 1 -0.909 -2.645 0.000 0.86 0.163 ATOM 17 H MOL 1 -2.920 -1.125 0.000 0.91 0.157 ATOM 18 O MOL 1 3.251 -0.765 0.000 1.78 -0.628 ATOM 19 H MOL 1 3.626 -1.668 0.000 0.84 0.493 TER HEADER 2-hydroquinoline(-) ATOM 1 C MOL 1 -2.851 0.465 0.000 1.62 -0.214 ATOM 2 C MOL 1 -2.203 1.718 0.000 1.62 -0.075 ATOM 3 C MOL 1 -0.823 1.796 0.000 1.60 -0.316 ATOM 4 C MOL 1 0.000 0.634 0.000 1.60 0.596 ATOM 5 C MOL 1 -0.678 -0.632 0.000 1.60 -0.074 ATOM 6 C MOL 1 -2.086 -0.689 0.000 1.60 -0.166 ATOM 7 C MOL 1 0.156 -1.788 0.000 1.59 -0.121 ATOM 8 C MOL 1 1.509 -1.630 0.000 1.60 -0.448 ATOM 9 C MOL 1 2.154 -0.308 0.000 1.60 1.100 ATOM 10 N MOL 1 1.343 0.802 0.000 1.71 -0.968 ATOM 11 H MOL 1 -0.310 2.756 0.000 0.68 0.119 ATOM 12 H MOL 1 -2.796 2.633 0.000 0.68 0.072 ATOM 13 H MOL 1 -3.938 0.407 0.000 0.68 0.069 ATOM 14 H MOL 1 -2.570 -1.668 0.000 0.68 0.095 ATOM 15 H MOL 1 -0.301 -2.781 0.000 0.65 0.114 ATOM 16 O MOL 1 3.409 -0.233 0.000 1.47 -0.902 ATOM 17 H MOL 1 2.178 -2.490 0.000 0.67 0.118 TER HEADER 2-hydroxyquinoline(+/-) ATOM 1 C MOL 1 -2.789 0.808 0.000 1.80 -0.167 ATOM 2 C MOL 1 -2.010 1.975 0.000 1.80 -0.017 ATOM 3 C MOL 1 -0.625 1.899 0.000 1.80 -0.347 ATOM 4 C MOL 1 0.000 0.644 0.000 1.71 0.458 ATOM 5 C MOL 1 -0.770 -0.539 0.000 1.70 0.012 ATOM 6 C MOL 1 -2.172 -0.433 0.000 1.79 -0.173 ATOM 7 C MOL 1 -0.075 -1.797 0.000 1.77 -0.054 ATOM 8 C MOL 1 1.280 -1.857 0.000 1.75 -0.399 ATOM 9 C MOL 1 2.109 -0.654 0.000 1.70 1.010 ATOM 10 N MOL 1 1.377 0.528 0.000 1.91 -0.829 ATOM 11 H MOL 1 -0.021 2.804 0.000 0.91 0.165 ATOM 12 H MOL 1 -2.492 2.949 0.000 0.91 0.108 ATOM 13 H MOL 1 -3.873 0.879 0.000 0.91 0.119 ATOM 14 H MOL 1 -2.768 -1.344 0.000 0.89 0.140 ATOM 15 H MOL 1 -0.663 -2.714 0.000 0.85 0.134 ATOM 16 O MOL 1 3.342 -0.639 0.000 1.50 -0.736 ATOM 17 H MOL 1 1.814 -2.801 0.000 0.86 0.159 ATOM 18 H MOL 1 1.948 1.370 0.000 1.00 0.418 TER HEADER 3-hydroxyquinoline ATOM 1 C MOL 1 -2.068 1.966 0.000 1.78 -0.089 ATOM 2 C MOL 1 -2.813 0.766 0.000 1.77 -0.122 ATOM 3 C MOL 1 -2.168 -0.452 0.000 1.70 -0.235 ATOM 4 C MOL 1 -0.756 -0.511 0.000 1.70 0.460 ATOM 5 C MOL 1 0.000 0.701 0.000 1.70 0.117 ATOM 6 C MOL 1 -0.690 1.937 0.000 1.72 -0.244 ATOM 7 C MOL 1 1.411 0.604 0.000 1.74 -0.369 ATOM 8 C MOL 1 1.988 -0.646 0.000 1.70 0.314 ATOM 9 C MOL 1 1.155 -1.794 0.000 1.75 0.249 ATOM 10 N MOL 1 -0.165 -1.747 0.000 1.77 -0.661 ATOM 11 H MOL 1 1.626 -2.776 0.000 0.86 0.107 ATOM 12 H MOL 1 -2.712 -1.393 0.000 0.83 0.147 ATOM 13 H MOL 1 -3.900 0.807 0.000 0.89 0.117 ATOM 14 H MOL 1 -2.588 2.922 0.000 0.89 0.110 ATOM 15 H MOL 1 -0.118 2.864 0.000 0.90 0.137 ATOM 16 O MOL 1 3.334 -0.887 0.000 1.59 -0.681 ATOM 17 H MOL 1 2.020 1.509 0.000 0.88 0.180 ATOM 18 H MOL 1 3.803 -0.034 0.000 0.88 0.461 TER HEADER 3-hydroxyquinoline(+) ATOM 1 C MOL 1 -2.059 1.997 0.000 1.90 -0.068 ATOM 2 C MOL 1 -2.818 0.800 0.000 1.89 0.020 ATOM 3 C MOL 1 -2.196 -0.427 0.000 1.88 -0.320 ATOM 4 C MOL 1 -0.787 -0.464 0.000 1.90 0.371 ATOM 5 C MOL 1 0.000 0.726 0.000 1.90 0.141 ATOM 6 C MOL 1 -0.683 1.969 0.000 1.88 -0.217 ATOM 7 C MOL 1 1.405 0.621 0.000 1.82 -0.230 ATOM 8 C MOL 1 2.018 -0.625 0.000 1.80 0.326 ATOM 9 C MOL 1 1.217 -1.780 0.000 1.87 0.196 ATOM 10 N MOL 1 -0.112 -1.655 0.000 2.01 -0.546 ATOM 11 H MOL 1 -2.576 2.952 0.000 0.93 0.141 ATOM 12 H MOL 1 -3.903 0.853 0.000 0.93 0.141 ATOM 13 H MOL 1 -2.773 -1.350 0.000 0.90 0.187 ATOM 14 H MOL 1 -0.668 -2.513 0.000 0.99 0.439 ATOM 15 H MOL 1 2.007 1.529 0.000 0.87 0.205 ATOM 16 H MOL 1 -0.106 2.890 0.000 0.91 0.174 ATOM 17 O MOL 1 3.342 -0.860 0.000 1.75 -0.642 ATOM 18 H MOL 1 1.644 -2.777 0.000 0.89 0.194 ATOM 19 H MOL 1 3.849 -0.026 0.000 0.79 0.488 TER HEADER 3-hydroxyquinoline(-) ATOM 1 C MOL 1 -2.201 1.769 0.000 1.62 -0.135 ATOM 2 C MOL 1 -2.842 0.509 0.000 1.62 -0.193 ATOM 3 C MOL 1 -2.075 -0.642 0.000 1.60 -0.210 ATOM 4 C MOL 1 -0.666 -0.581 0.000 1.60 0.389 ATOM 5 C MOL 1 0.000 0.692 0.000 1.60 0.184 ATOM 6 C MOL 1 -0.824 1.855 0.000 1.60 -0.254 ATOM 7 C MOL 1 1.401 0.732 0.000 1.54 -0.596 ATOM 8 C MOL 1 2.179 -0.462 0.000 1.50 0.625 ATOM 9 C MOL 1 1.356 -1.670 0.000 1.60 0.172 ATOM 10 N MOL 1 0.035 -1.762 0.000 1.74 -0.684 ATOM 11 H MOL 1 1.909 -2.615 0.000 0.64 0.029 ATOM 12 H MOL 1 -2.529 -1.632 0.000 0.68 0.106 ATOM 13 H MOL 1 -3.929 0.448 0.000 0.67 0.077 ATOM 14 H MOL 1 -2.799 2.680 0.000 0.69 0.086 ATOM 15 H MOL 1 -0.339 2.832 0.000 0.67 0.100 ATOM 16 O MOL 1 3.445 -0.535 0.000 1.46 -0.875 ATOM 17 H MOL 1 1.922 1.691 0.000 0.65 0.179 TER HEADER 3-hydroxyquinoline(+/-) ATOM 1 C MOL 1 -2.179 1.816 0.000 1.81 -0.079 ATOM 2 C MOL 1 -2.842 0.560 0.000 1.82 -0.064 ATOM 3 C MOL 1 -2.111 -0.606 0.000 1.80 -0.291 ATOM 4 C MOL 1 -0.703 -0.532 0.000 1.78 0.306 ATOM 5 C MOL 1 0.000 0.715 0.000 1.70 0.192 ATOM 6 C MOL 1 -0.809 1.894 0.000 1.79 -0.240 ATOM 7 C MOL 1 1.393 0.735 0.000 1.68 -0.423 ATOM 8 C MOL 1 2.204 -0.464 0.000 1.60 0.601 ATOM 9 C MOL 1 1.409 -1.676 0.000 1.78 0.043 ATOM 10 N MOL 1 0.064 -1.660 0.000 1.99 -0.538 ATOM 11 H MOL 1 1.890 -2.649 0.000 0.85 0.136 ATOM 12 H MOL 1 -2.605 -1.577 0.000 0.90 0.142 ATOM 13 H MOL 1 -3.927 0.520 0.000 0.91 0.106 ATOM 14 H MOL 1 -2.770 2.728 0.000 0.90 0.106 ATOM 15 H MOL 1 -0.310 2.860 0.000 0.90 0.141 ATOM 16 O MOL 1 3.451 -0.505 0.000 1.48 -0.773 ATOM 17 H MOL 1 1.920 1.688 0.000 0.81 0.206 ATOM 18 H MOL 1 -0.423 -2.556 0.000 0.99 0.429 TER HEADER 4-hydroxyquinoline ATOM 1 C MOL 1 2.315 1.137 0.000 1.77 -0.180 ATOM 2 C MOL 1 2.722 -0.216 0.000 1.77 -0.019 ATOM 3 C MOL 1 1.782 -1.225 0.000 1.69 -0.305 ATOM 4 C MOL 1 0.400 -0.921 0.000 1.68 0.562 ATOM 5 C MOL 1 0.000 0.448 0.000 1.70 -0.140 ATOM 6 C MOL 1 0.977 1.471 0.000 1.70 -0.125 ATOM 7 C MOL 1 -1.395 0.713 0.000 1.70 0.539 ATOM 8 C MOL 1 -2.280 -0.341 0.000 1.77 -0.607 ATOM 9 C MOL 1 -1.770 -1.657 0.000 1.79 0.472 ATOM 10 N MOL 1 -0.483 -1.968 0.000 1.75 -0.748 ATOM 11 H MOL 1 -2.466 -2.495 0.000 0.86 0.045 ATOM 12 H MOL 1 -3.356 -0.176 0.000 0.88 0.182 ATOM 13 H MOL 1 2.064 -2.274 0.000 0.82 0.153 ATOM 14 H MOL 1 3.781 -0.459 0.000 0.91 0.104 ATOM 15 H MOL 1 3.066 1.923 0.000 0.90 0.116 ATOM 16 O MOL 1 -1.766 2.027 0.000 1.63 -0.667 ATOM 17 H MOL 1 0.659 2.509 0.000 0.87 0.156 ATOM 18 H MOL 1 -2.740 2.073 0.000 0.95 0.462 TER HEADER 4-hydroxyquinoline(+) ATOM 1 C MOL 1 2.292 1.225 0.000 1.90 -0.175 ATOM 2 C MOL 1 2.738 -0.116 0.000 1.90 0.111 ATOM 3 C MOL 1 1.836 -1.159 0.000 1.87 -0.387 ATOM 4 C MOL 1 0.460 -0.865 0.000 1.90 0.471 ATOM 5 C MOL 1 0.000 0.476 0.000 1.86 -0.137 ATOM 6 C MOL 1 0.946 1.526 0.000 1.88 -0.069 ATOM 7 C MOL 1 -1.405 0.709 0.000 1.80 0.651 ATOM 8 C MOL 1 -2.293 -0.363 0.000 1.86 -0.554 ATOM 9 C MOL 1 -1.793 -1.656 0.000 1.90 0.390 ATOM 10 N MOL 1 -0.474 -1.875 0.000 2.00 -0.610 ATOM 11 H MOL 1 3.023 2.028 0.000 0.93 0.151 ATOM 12 H MOL 1 3.803 -0.329 0.000 0.93 0.129 ATOM 13 H MOL 1 2.176 -2.193 0.000 0.90 0.192 ATOM 14 H MOL 1 -0.138 -2.838 0.000 1.00 0.431 ATOM 15 H MOL 1 0.600 2.554 0.000 0.91 0.180 ATOM 16 H MOL 1 -2.435 -2.531 0.000 0.91 0.141 ATOM 17 O MOL 1 -1.783 1.989 0.000 1.78 -0.631 ATOM 18 H MOL 1 -3.368 -0.214 0.000 0.89 0.214 ATOM 19 H MOL 1 -2.758 2.076 0.000 0.90 0.500 TER HEADER 4-hydroxyquinoline(-) ATOM 1 C MOL 1 2.373 0.993 0.000 1.62 -0.282 ATOM 2 C MOL 1 2.680 -0.385 0.000 1.62 0.001 ATOM 3 C MOL 1 1.663 -1.320 0.000 1.60 -0.395 ATOM 4 C MOL 1 0.297 -0.934 0.000 1.60 0.700 ATOM 5 C MOL 1 0.000 0.462 0.000 1.60 -0.357 ATOM 6 C MOL 1 1.052 1.399 0.000 1.62 -0.023 ATOM 7 C MOL 1 -1.393 0.935 0.000 1.50 0.868 ATOM 8 C MOL 1 -2.328 -0.142 0.000 1.56 -0.762 ATOM 9 C MOL 1 -1.912 -1.470 0.000 1.60 0.477 ATOM 10 N MOL 1 -0.649 -1.923 0.000 1.72 -0.919 ATOM 11 H MOL 1 -2.679 -2.253 0.000 0.66 0.010 ATOM 12 H MOL 1 -3.391 0.097 0.000 0.65 0.150 ATOM 13 H MOL 1 1.874 -2.388 0.000 0.67 0.126 ATOM 14 H MOL 1 3.720 -0.711 0.000 0.68 0.063 ATOM 15 H MOL 1 3.176 1.728 0.000 0.68 0.083 ATOM 16 O MOL 1 -1.688 2.164 0.000 1.48 -0.848 ATOM 17 H MOL 1 0.771 2.450 0.000 0.70 0.109 TER HEADER 4-hydroxyquinoline(+/-) ATOM 1 C MOL 1 2.329 1.159 0.000 1.79 -0.218 ATOM 2 C MOL 1 2.717 -0.191 0.000 1.80 0.053 ATOM 3 C MOL 1 1.764 -1.195 0.000 1.77 -0.405 ATOM 4 C MOL 1 0.400 -0.857 0.000 1.70 0.469 ATOM 5 C MOL 1 0.000 0.493 0.000 1.70 -0.213 ATOM 6 C MOL 1 0.986 1.492 0.000 1.72 -0.050 ATOM 7 C MOL 1 -1.432 0.871 0.000 1.65 0.770 ATOM 8 C MOL 1 -2.350 -0.252 0.000 1.68 -0.495 ATOM 9 C MOL 1 -1.900 -1.537 0.000 1.83 0.201 ATOM 10 N MOL 1 -0.571 -1.841 0.000 1.96 -0.630 ATOM 11 H MOL 1 -2.573 -2.390 0.000 0.91 0.121 ATOM 12 H MOL 1 -3.415 -0.048 0.000 0.84 0.165 ATOM 13 H MOL 1 2.064 -2.242 0.000 0.90 0.158 ATOM 14 H MOL 1 3.772 -0.454 0.000 0.93 0.099 ATOM 15 H MOL 1 3.086 1.939 0.000 0.89 0.119 ATOM 16 O MOL 1 -1.799 2.058 0.000 1.50 -0.684 ATOM 17 H MOL 1 0.648 2.525 0.000 0.82 0.144 ATOM 18 H MOL 1 -0.281 -2.812 0.000 1.05 0.393 TER HEADER 5-hydroxyquinoline ATOM 1 C MOL 1 -2.274 -0.406 0.000 1.77 -0.401 ATOM 2 C MOL 1 -1.775 -1.728 0.000 1.77 0.055 ATOM 3 C MOL 1 -0.420 -1.973 0.000 1.68 -0.459 ATOM 4 C MOL 1 0.490 -0.888 0.000 1.70 0.676 ATOM 5 C MOL 1 0.000 0.451 0.000 1.70 -0.236 ATOM 6 C MOL 1 -1.405 0.664 0.000 1.70 0.400 ATOM 7 C MOL 1 0.934 1.511 0.000 1.70 0.125 ATOM 8 C MOL 1 2.275 1.203 0.000 1.78 -0.438 ATOM 9 C MOL 1 2.670 -0.153 0.000 1.80 0.471 ATOM 10 N MOL 1 1.827 -1.175 0.000 1.76 -0.740 ATOM 11 H MOL 1 3.730 -0.409 0.000 0.85 0.030 ATOM 12 H MOL 1 3.030 1.985 0.000 0.89 0.146 ATOM 13 H MOL 1 0.584 2.539 0.000 0.85 0.129 ATOM 14 H MOL 1 -0.014 -2.980 0.000 0.83 0.184 ATOM 15 H MOL 1 -2.480 -2.556 0.000 0.91 0.108 ATOM 16 O MOL 1 -1.811 1.976 0.000 1.60 -0.660 ATOM 17 H MOL 1 -3.349 -0.235 0.000 0.89 0.156 ATOM 18 H MOL 1 -2.785 1.994 0.000 0.93 0.452 TER HEADER 5-hydroxyquinoine(+) ATOM 1 C MOL 1 -2.328 -0.222 0.000 1.89 -0.406 ATOM 2 C MOL 1 -1.928 -1.575 0.000 1.89 0.181 ATOM 3 C MOL 1 -0.599 -1.940 0.000 1.89 -0.515 ATOM 4 C MOL 1 0.361 -0.915 0.000 1.90 0.526 ATOM 5 C MOL 1 0.000 0.462 0.000 1.90 -0.191 ATOM 6 C MOL 1 -1.388 0.789 0.000 1.90 0.454 ATOM 7 C MOL 1 1.008 1.445 0.000 1.80 0.239 ATOM 8 C MOL 1 2.340 1.076 0.000 1.88 -0.393 ATOM 9 C MOL 1 2.675 -0.279 0.000 1.89 0.356 ATOM 10 N MOL 1 1.705 -1.198 0.000 2.02 -0.530 ATOM 11 H MOL 1 -3.389 0.019 0.000 0.90 0.188 ATOM 12 H MOL 1 -2.693 -2.345 0.000 0.91 0.139 ATOM 13 H MOL 1 -0.302 -2.986 0.000 0.90 0.218 ATOM 14 H MOL 1 1.975 -2.184 0.000 1.00 0.408 ATOM 15 H MOL 1 3.696 -0.645 0.000 0.92 0.134 ATOM 16 H MOL 1 3.133 1.815 0.000 0.92 0.191 ATOM 17 O MOL 1 -1.662 2.115 0.000 1.77 -0.649 ATOM 18 H MOL 1 0.721 2.492 0.000 0.91 0.158 ATOM 19 H MOL 1 -2.628 2.263 0.000 0.86 0.490 TER HEADER 4-hyroxyquinoline(-) ATOM 1 C MOL 1 -2.333 -0.203 0.000 1.60 -0.609 ATOM 2 C MOL 1 -1.923 -1.540 0.000 1.62 0.154 ATOM 3 C MOL 1 -0.587 -1.924 0.000 1.58 -0.683 ATOM 4 C MOL 1 0.397 -0.915 0.000 1.60 0.827 ATOM 5 C MOL 1 0.000 0.462 0.000 1.60 -0.467 ATOM 6 C MOL 1 -1.413 0.884 0.000 1.60 0.785 ATOM 7 C MOL 1 1.005 1.440 0.000 1.59 0.221 ATOM 8 C MOL 1 2.333 1.061 0.000 1.60 -0.546 ATOM 9 C MOL 1 2.632 -0.315 0.000 1.62 0.487 ATOM 10 N MOL 1 1.724 -1.284 0.000 1.73 -0.837 ATOM 11 H MOL 1 3.676 -0.643 0.000 0.67 -0.011 ATOM 12 H MOL 1 3.138 1.794 0.000 0.68 0.114 ATOM 13 H MOL 1 0.683 2.479 0.000 0.66 0.086 ATOM 14 H MOL 1 -0.276 -2.965 0.000 0.65 0.154 ATOM 15 H MOL 1 -2.691 -2.317 0.000 0.66 0.059 ATOM 16 O MOL 1 -1.735 2.112 0.000 1.48 -0.862 ATOM 17 H MOL 1 -3.394 0.045 0.000 0.65 0.127 TER HEADER 4-hydroxyquinoline(+/-) ATOM 1 C MOL 1 2.329 1.159 0.000 1.79 -0.218 ATOM 2 C MOL 1 2.717 -0.191 0.000 1.80 0.053 ATOM 3 C MOL 1 1.764 -1.195 0.000 1.77 -0.405 ATOM 4 C MOL 1 0.400 -0.857 0.000 1.70 0.469 ATOM 5 C MOL 1 0.000 0.493 0.000 1.70 -0.213 ATOM 6 C MOL 1 0.986 1.492 0.000 1.72 -0.050 ATOM 7 C MOL 1 -1.432 0.871 0.000 1.65 0.770 ATOM 8 C MOL 1 -2.350 -0.252 0.000 1.68 -0.495 ATOM 9 C MOL 1 -1.900 -1.537 0.000 1.83 0.201 ATOM 10 N MOL 1 -0.571 -1.841 0.000 1.96 -0.630 ATOM 11 H MOL 1 -2.573 -2.390 0.000 0.91 0.121 ATOM 12 H MOL 1 -3.415 -0.048 0.000 0.84 0.165 ATOM 13 H MOL 1 2.064 -2.242 0.000 0.90 0.158 ATOM 14 H MOL 1 3.772 -0.454 0.000 0.93 0.099 ATOM 15 H MOL 1 3.086 1.939 0.000 0.89 0.119 ATOM 16 O MOL 1 -1.799 2.058 0.000 1.50 -0.684 ATOM 17 H MOL 1 0.648 2.525 0.000 0.82 0.144 ATOM 18 H MOL 1 -0.281 -2.812 0.000 1.05 0.393 TER HEADER 5-hydroxyquinoline ATOM 1 C MOL 1 -2.274 -0.406 0.000 1.77 -0.401 ATOM 2 C MOL 1 -1.775 -1.728 0.000 1.77 0.055 ATOM 3 C MOL 1 -0.420 -1.973 0.000 1.68 -0.459 ATOM 4 C MOL 1 0.490 -0.888 0.000 1.70 0.676 ATOM 5 C MOL 1 0.000 0.451 0.000 1.70 -0.236 ATOM 6 C MOL 1 -1.405 0.664 0.000 1.70 0.400 ATOM 7 C MOL 1 0.934 1.511 0.000 1.70 0.125 ATOM 8 C MOL 1 2.275 1.203 0.000 1.78 -0.438 ATOM 9 C MOL 1 2.670 -0.153 0.000 1.80 0.471 ATOM 10 N MOL 1 1.827 -1.175 0.000 1.76 -0.740 ATOM 11 H MOL 1 3.730 -0.409 0.000 0.85 0.030 ATOM 12 H MOL 1 3.030 1.985 0.000 0.89 0.146 ATOM 13 H MOL 1 0.584 2.539 0.000 0.85 0.129 ATOM 14 H MOL 1 -0.014 -2.980 0.000 0.83 0.184 ATOM 15 H MOL 1 -2.480 -2.556 0.000 0.91 0.108 ATOM 16 O MOL 1 -1.811 1.976 0.000 1.60 -0.660 ATOM 17 H MOL 1 -3.349 -0.235 0.000 0.89 0.156 ATOM 18 H MOL 1 -2.785 1.994 0.000 0.93 0.452 TER HEADER 5-hydroxyquinoline(+) ATOM 1 C MOL 1 -2.328 -0.222 0.000 1.89 -0.406 ATOM 2 C MOL 1 -1.928 -1.575 0.000 1.89 0.181 ATOM 3 C MOL 1 -0.599 -1.940 0.000 1.89 -0.515 ATOM 4 C MOL 1 0.361 -0.915 0.000 1.90 0.526 ATOM 5 C MOL 1 0.000 0.462 0.000 1.90 -0.191 ATOM 6 C MOL 1 -1.388 0.789 0.000 1.90 0.454 ATOM 7 C MOL 1 1.008 1.445 0.000 1.80 0.239 ATOM 8 C MOL 1 2.340 1.076 0.000 1.88 -0.393 ATOM 9 C MOL 1 2.675 -0.279 0.000 1.89 0.356 ATOM 10 N MOL 1 1.705 -1.198 0.000 2.02 -0.530 ATOM 11 H MOL 1 -3.389 0.019 0.000 0.90 0.188 ATOM 12 H MOL 1 -2.693 -2.345 0.000 0.91 0.139 ATOM 13 H MOL 1 -0.302 -2.986 0.000 0.90 0.218 ATOM 14 H MOL 1 1.975 -2.184 0.000 1.00 0.408 ATOM 15 H MOL 1 3.696 -0.645 0.000 0.92 0.134 ATOM 16 H MOL 1 3.133 1.815 0.000 0.92 0.191 ATOM 17 O MOL 1 -1.662 2.115 0.000 1.77 -0.649 ATOM 18 H MOL 1 0.721 2.492 0.000 0.91 0.158 ATOM 19 H MOL 1 -2.628 2.263 0.000 0.86 0.490 TER HEADER 5-hydroxyquinoline(-) ATOM 1 C MOL 1 -2.333 -0.203 0.000 1.60 -0.609 ATOM 2 C MOL 1 -1.923 -1.540 0.000 1.62 0.154 ATOM 3 C MOL 1 -0.587 -1.924 0.000 1.58 -0.683 ATOM 4 C MOL 1 0.397 -0.915 0.000 1.60 0.827 ATOM 5 C MOL 1 0.000 0.462 0.000 1.60 -0.467 ATOM 6 C MOL 1 -1.413 0.884 0.000 1.60 0.785 ATOM 7 C MOL 1 1.005 1.440 0.000 1.59 0.221 ATOM 8 C MOL 1 2.333 1.061 0.000 1.60 -0.546 ATOM 9 C MOL 1 2.632 -0.315 0.000 1.62 0.487 ATOM 10 N MOL 1 1.724 -1.284 0.000 1.73 -0.837 ATOM 11 H MOL 1 3.676 -0.643 0.000 0.67 -0.011 ATOM 12 H MOL 1 3.138 1.794 0.000 0.68 0.114 ATOM 13 H MOL 1 0.683 2.479 0.000 0.66 0.086 ATOM 14 H MOL 1 -0.276 -2.965 0.000 0.65 0.154 ATOM 15 H MOL 1 -2.691 -2.317 0.000 0.66 0.059 ATOM 16 O MOL 1 -1.735 2.112 0.000 1.48 -0.862 ATOM 17 H MOL 1 -3.394 0.045 0.000 0.65 0.127 TER HEADER 5-hydroxyquinoline(+/-) ATOM 1 C MOL 1 -2.388 -0.111 0.000 1.66 -0.564 ATOM 2 C MOL 1 -2.023 -1.438 0.000 1.76 0.232 ATOM 3 C MOL 1 -0.681 -1.885 0.000 1.71 -0.680 ATOM 4 C MOL 1 0.307 -0.925 0.000 1.70 0.593 ATOM 5 C MOL 1 0.000 0.483 0.000 1.70 -0.335 ATOM 6 C MOL 1 -1.413 0.949 0.000 1.70 0.770 ATOM 7 C MOL 1 1.020 1.412 0.000 1.73 0.211 ATOM 8 C MOL 1 2.370 1.017 0.000 1.81 -0.365 ATOM 9 C MOL 1 2.658 -0.328 0.000 1.86 0.218 ATOM 10 N MOL 1 1.658 -1.238 0.000 2.00 -0.555 ATOM 11 H MOL 1 3.667 -0.728 0.000 0.93 0.119 ATOM 12 H MOL 1 3.177 1.740 0.000 0.91 0.140 ATOM 13 H MOL 1 0.730 2.460 0.000 0.80 0.120 ATOM 14 H MOL 1 -0.443 -2.945 0.000 0.86 0.191 ATOM 15 H MOL 1 -2.809 -2.193 0.000 0.87 0.088 ATOM 16 O MOL 1 -1.686 2.167 0.000 1.50 -0.728 ATOM 17 H MOL 1 -3.435 0.178 0.000 0.80 0.168 ATOM 18 H MOL 1 1.902 -2.225 0.000 0.99 0.378 TER HEADER 6-hydroxyquinoline ATOM 1 C MOL 1 1.975 -0.691 0.000 1.70 0.503 ATOM 2 C MOL 1 1.166 -1.853 0.000 1.71 -0.224 ATOM 3 C MOL 1 -0.203 -1.739 0.000 1.71 -0.257 ATOM 4 C MOL 1 -0.823 -0.464 0.000 1.70 0.497 ATOM 5 C MOL 1 0.000 0.705 0.000 1.70 0.063 ATOM 6 C MOL 1 1.408 0.567 0.000 1.71 -0.533 ATOM 7 C MOL 1 -0.653 1.959 0.000 1.73 0.006 ATOM 8 C MOL 1 -2.030 1.999 0.000 1.78 -0.370 ATOM 9 C MOL 1 -2.751 0.786 0.000 1.79 0.414 ATOM 10 N MOL 1 -2.187 -0.416 0.000 1.76 -0.686 ATOM 11 H MOL 1 -3.840 0.801 0.000 0.85 0.028 ATOM 12 H MOL 1 -2.563 2.946 0.000 0.91 0.145 ATOM 13 H MOL 1 -0.065 2.875 0.000 0.87 0.109 ATOM 14 H MOL 1 2.035 1.459 0.000 0.89 0.196 ATOM 15 H MOL 1 -0.846 -2.614 0.000 0.85 0.161 ATOM 16 O MOL 1 3.327 -0.913 0.000 1.60 -0.675 ATOM 17 H MOL 1 1.658 -2.821 0.000 0.88 0.178 ATOM 18 H MOL 1 3.782 -0.052 0.000 0.95 0.444 TER HEADER 6-hydroxyquinoline(+) ATOM 1 C MOL 1 2.050 -0.569 0.000 1.90 0.515 ATOM 2 C MOL 1 1.302 -1.780 0.000 1.87 -0.083 ATOM 3 C MOL 1 -0.070 -1.762 0.000 1.87 -0.342 ATOM 4 C MOL 1 -0.732 -0.516 0.000 1.90 0.362 ATOM 5 C MOL 1 0.000 0.711 0.000 1.90 0.138 ATOM 6 C MOL 1 1.410 0.660 0.000 1.85 -0.494 ATOM 7 C MOL 1 -0.729 1.921 0.000 1.83 0.044 ATOM 8 C MOL 1 -2.112 1.915 0.000 1.89 -0.272 ATOM 9 C MOL 1 -2.796 0.699 0.000 1.89 0.270 ATOM 10 N MOL 1 -2.097 -0.443 0.000 2.01 -0.479 ATOM 11 H MOL 1 1.852 -2.716 0.000 0.89 0.201 ATOM 12 H MOL 1 -0.635 -2.691 0.000 0.92 0.201 ATOM 13 H MOL 1 -2.615 -1.324 0.000 0.99 0.413 ATOM 14 H MOL 1 -3.877 0.614 0.000 0.92 0.144 ATOM 15 H MOL 1 -2.679 2.839 0.000 0.91 0.178 ATOM 16 H MOL 1 -0.190 2.865 0.000 0.86 0.166 ATOM 17 O MOL 1 3.384 -0.736 0.000 1.78 -0.658 ATOM 18 H MOL 1 1.977 1.588 0.000 0.89 0.212 ATOM 19 H MOL 1 3.845 0.126 0.000 0.87 0.483 TER HEADER 6-hydroxyquinoline(-) ATOM 1 C MOL 1 2.175 -0.511 0.000 1.64 0.796 ATOM 2 C MOL 1 1.371 -1.733 0.000 1.60 -0.306 ATOM 3 C MOL 1 0.000 -1.752 0.000 1.60 -0.263 ATOM 4 C MOL 1 -0.745 -0.543 0.000 1.60 0.449 ATOM 5 C MOL 1 0.000 0.697 0.000 1.60 0.133 ATOM 6 C MOL 1 1.399 0.690 0.000 1.57 -0.694 ATOM 7 C MOL 1 -0.786 1.882 0.000 1.59 -0.074 ATOM 8 C MOL 1 -2.164 1.805 0.000 1.61 -0.331 ATOM 9 C MOL 1 -2.781 0.539 0.000 1.63 0.292 ATOM 10 N MOL 1 -2.105 -0.612 0.000 1.74 -0.696 ATOM 11 H MOL 1 -3.870 0.457 0.000 0.65 -0.003 ATOM 12 H MOL 1 -2.774 2.708 0.000 0.67 0.098 ATOM 13 H MOL 1 -0.282 2.849 0.000 0.66 0.087 ATOM 14 H MOL 1 1.941 1.637 0.000 0.65 0.174 ATOM 15 H MOL 1 -0.562 -2.686 0.000 0.66 0.119 ATOM 16 O MOL 1 3.441 -0.557 0.000 1.50 -0.892 ATOM 17 H MOL 1 1.935 -2.667 0.000 0.66 0.110 TER HEADER 6-hydroxyquinoline(+/-) ATOM 1 C MOL 1 2.230 -0.358 0.000 1.69 0.767 ATOM 2 C MOL 1 1.519 -1.645 0.000 1.70 -0.164 ATOM 3 C MOL 1 0.155 -1.761 0.000 1.76 -0.369 ATOM 4 C MOL 1 -0.630 -0.588 0.000 1.73 0.361 ATOM 5 C MOL 1 0.000 0.721 0.000 1.70 0.185 ATOM 6 C MOL 1 1.376 0.808 0.000 1.63 -0.656 ATOM 7 C MOL 1 -0.890 1.841 0.000 1.77 -0.069 ATOM 8 C MOL 1 -2.259 1.684 0.000 1.83 -0.215 ATOM 9 C MOL 1 -2.825 0.404 0.000 1.86 0.091 ATOM 10 N MOL 1 -1.985 -0.655 0.000 2.00 -0.470 ATOM 11 H MOL 1 -3.887 0.192 0.000 0.92 0.123 ATOM 12 H MOL 1 -2.919 2.546 0.000 0.91 0.138 ATOM 13 H MOL 1 -0.459 2.840 0.000 0.85 0.140 ATOM 14 H MOL 1 1.860 1.782 0.000 0.78 0.209 ATOM 15 H MOL 1 -0.328 -2.739 0.000 0.89 0.170 ATOM 16 O MOL 1 3.477 -0.318 0.000 1.52 -0.769 ATOM 17 H MOL 1 2.147 -2.534 0.000 0.81 0.136 ATOM 18 H MOL 1 -2.393 -1.589 0.000 0.99 0.393 TER HEADER 7-hydroxyquinoline ATOM 1 C MOL 1 1.108 -1.897 0.000 1.72 -0.278 ATOM 2 C MOL 1 1.945 -0.755 0.000 1.70 0.554 ATOM 3 C MOL 1 1.404 0.512 0.000 1.68 -0.622 ATOM 4 C MOL 1 0.000 0.681 0.000 1.70 0.692 ATOM 5 C MOL 1 -0.850 -0.465 0.000 1.70 -0.138 ATOM 6 C MOL 1 -0.258 -1.754 0.000 1.75 -0.155 ATOM 7 C MOL 1 -2.246 -0.250 0.000 1.74 0.052 ATOM 8 C MOL 1 -2.724 1.041 0.000 1.77 -0.398 ATOM 9 C MOL 1 -1.801 2.110 0.000 1.78 0.428 ATOM 10 N MOL 1 -0.484 1.961 0.000 1.76 -0.724 ATOM 11 H MOL 1 -2.163 3.137 0.000 0.86 0.037 ATOM 12 H MOL 1 -3.790 1.247 0.000 0.91 0.143 ATOM 13 H MOL 1 -2.923 -1.103 0.000 0.87 0.111 ATOM 14 H MOL 1 -0.899 -2.634 0.000 0.90 0.140 ATOM 15 H MOL 1 1.578 -2.877 0.000 0.86 0.179 ATOM 16 O MOL 1 3.292 -1.009 0.000 1.59 -0.682 ATOM 17 H MOL 1 3.764 -0.157 0.000 0.96 0.453 ATOM 18 H MOL 1 2.023 1.408 0.000 0.83 0.209 TER HEADER 7-hydroxyquinoline(+) ATOM 1 C MOL 1 1.232 -1.848 0.000 1.89 -0.369 ATOM 2 C MOL 1 2.010 -0.656 0.000 1.90 0.669 ATOM 3 C MOL 1 1.398 0.585 0.000 1.82 -0.600 ATOM 4 C MOL 1 0.000 0.637 0.000 1.90 0.494 ATOM 5 C MOL 1 -0.806 -0.540 0.000 1.90 -0.074 ATOM 6 C MOL 1 -0.138 -1.793 0.000 1.88 -0.061 ATOM 7 C MOL 1 -2.205 -0.410 0.000 1.84 0.105 ATOM 8 C MOL 1 -2.799 0.841 0.000 1.88 -0.271 ATOM 9 C MOL 1 -1.991 1.976 0.000 1.90 0.260 ATOM 10 N MOL 1 -0.659 1.842 0.000 2.01 -0.479 ATOM 11 H MOL 1 2.011 1.483 0.000 0.87 0.270 ATOM 12 H MOL 1 -0.089 2.690 0.000 1.00 0.396 ATOM 13 H MOL 1 -2.379 2.989 0.000 0.91 0.151 ATOM 14 H MOL 1 -3.876 0.959 0.000 0.92 0.166 ATOM 15 H MOL 1 -2.822 -1.306 0.000 0.87 0.148 ATOM 16 H MOL 1 -0.725 -2.708 0.000 0.91 0.168 ATOM 17 O MOL 1 3.356 -0.670 0.000 1.76 -0.627 ATOM 18 H MOL 1 1.735 -2.813 0.000 0.90 0.193 ATOM 19 H MOL 1 3.698 -1.585 0.000 0.85 0.461 TER HEADER 7-hydroxyquinoline(-) ATOM 1 C MOL 1 1.331 -1.777 0.000 1.61 -0.412 ATOM 2 C MOL 1 2.152 -0.566 0.000 1.60 0.910 ATOM 3 C MOL 1 1.397 0.647 0.000 1.56 -0.844 ATOM 4 C MOL 1 0.000 0.680 0.000 1.60 0.771 ATOM 5 C MOL 1 -0.761 -0.547 0.000 1.60 -0.220 ATOM 6 C MOL 1 -0.039 -1.771 0.000 1.60 -0.124 ATOM 7 C MOL 1 -2.162 -0.471 0.000 1.60 0.078 ATOM 8 C MOL 1 -2.785 0.765 0.000 1.61 -0.517 ATOM 9 C MOL 1 -1.969 1.912 0.000 1.62 0.452 ATOM 10 N MOL 1 -0.641 1.906 0.000 1.74 -0.799 ATOM 11 H MOL 1 -2.435 2.902 0.000 0.68 -0.009 ATOM 12 H MOL 1 -3.869 0.860 0.000 0.67 0.114 ATOM 13 H MOL 1 -2.744 -1.395 0.000 0.66 0.077 ATOM 14 H MOL 1 -0.599 -2.709 0.000 0.67 0.096 ATOM 15 H MOL 1 1.880 -2.720 0.000 0.67 0.119 ATOM 16 O MOL 1 3.417 -0.638 0.000 1.50 -0.895 ATOM 17 H MOL 1 1.933 1.593 0.000 0.64 0.203 TER HEADER 7-hydroxyquinoline(+/-) ATOM 1 C MOL 1 1.469 -1.724 0.000 1.70 -0.319 ATOM 2 C MOL 1 2.196 -0.443 0.000 1.69 0.908 ATOM 3 C MOL 1 1.368 0.739 0.000 1.66 -0.788 ATOM 4 C MOL 1 0.000 0.643 0.000 1.70 0.518 ATOM 5 C MOL 1 -0.698 -0.627 0.000 1.70 -0.027 ATOM 6 C MOL 1 0.112 -1.809 0.000 1.76 -0.186 ATOM 7 C MOL 1 -2.080 -0.654 0.000 1.79 0.020 ATOM 8 C MOL 1 -2.838 0.535 0.000 1.82 -0.264 ATOM 9 C MOL 1 -2.173 1.736 0.000 1.87 0.105 ATOM 10 N MOL 1 -0.817 1.765 0.000 1.98 -0.490 ATOM 11 H MOL 1 -2.671 2.700 0.000 0.93 0.136 ATOM 12 H MOL 1 -3.921 0.519 0.000 0.92 0.122 ATOM 13 H MOL 1 -2.586 -1.618 0.000 0.87 0.121 ATOM 14 H MOL 1 -0.388 -2.777 0.000 0.88 0.146 ATOM 15 H MOL 1 2.087 -2.619 0.000 0.82 0.146 ATOM 16 O MOL 1 3.442 -0.413 0.000 1.52 -0.743 ATOM 17 H MOL 1 1.869 1.705 0.000 0.81 0.224 ATOM 18 H MOL 1 -0.350 2.667 0.000 1.00 0.372 TER HEADER 8-hydroxyquinoline ATOM 1 C MOL 1 -1.824 -1.704 0.000 1.78 -0.029 ATOM 2 C MOL 1 -2.298 -0.375 0.000 1.70 -0.294 ATOM 3 C MOL 1 -1.398 0.672 0.000 1.70 0.307 ATOM 4 C MOL 1 0.000 0.403 0.000 1.70 0.305 ATOM 5 C MOL 1 0.468 -0.943 0.000 1.70 0.095 ATOM 6 C MOL 1 -0.474 -1.998 0.000 1.70 -0.350 ATOM 7 C MOL 1 1.871 -1.120 0.000 1.75 -0.042 ATOM 8 C MOL 1 2.696 -0.015 0.000 1.80 -0.303 ATOM 9 C MOL 1 2.126 1.275 0.000 1.80 0.352 ATOM 10 N MOL 1 0.816 1.494 0.000 1.85 -0.605 ATOM 11 H MOL 1 2.762 2.159 0.000 0.88 0.043 ATOM 12 H MOL 1 3.777 -0.126 0.000 0.92 0.135 ATOM 13 H MOL 1 2.287 -2.126 0.000 0.88 0.127 ATOM 14 H MOL 1 -0.129 -3.029 0.000 0.89 0.158 ATOM 15 H MOL 1 -2.547 -2.515 0.000 0.90 0.112 ATOM 16 O MOL 1 -1.815 1.961 0.000 1.55 -0.589 ATOM 17 H MOL 1 -3.362 -0.159 0.000 0.86 0.181 ATOM 18 H MOL 1 -0.984 2.491 0.000 1.04 0.399 TER HEADER 8-hydroxyquinoline(+) ATOM 1 C MOL 1 -1.957 -1.578 0.000 1.90 0.013 ATOM 2 C MOL 1 -2.329 -0.213 0.000 1.88 -0.245 ATOM 3 C MOL 1 -1.358 0.767 0.000 1.90 0.296 ATOM 4 C MOL 1 0.000 0.373 0.000 1.90 0.187 ATOM 5 C MOL 1 0.384 -0.997 0.000 1.90 0.141 ATOM 6 C MOL 1 -0.637 -1.977 0.000 1.88 -0.332 ATOM 7 C MOL 1 1.766 -1.286 0.000 1.83 0.046 ATOM 8 C MOL 1 2.703 -0.267 0.000 1.88 -0.242 ATOM 9 C MOL 1 2.279 1.064 0.000 1.89 0.235 ATOM 10 N MOL 1 0.970 1.333 0.000 2.00 -0.347 ATOM 11 H MOL 1 0.646 2.305 0.000 1.08 0.405 ATOM 12 H MOL 1 2.955 1.912 0.000 0.91 0.146 ATOM 13 H MOL 1 3.766 -0.481 0.000 0.93 0.170 ATOM 14 H MOL 1 2.091 -2.324 0.000 0.87 0.160 ATOM 15 H MOL 1 -0.371 -3.031 0.000 0.91 0.197 ATOM 16 H MOL 1 -2.743 -2.327 0.000 0.92 0.148 ATOM 17 O MOL 1 -1.545 2.113 0.000 1.77 -0.663 ATOM 18 H MOL 1 -3.382 0.060 0.000 0.91 0.185 ATOM 19 H MOL 1 -2.496 2.335 0.000 0.85 0.499 TER HEADER 8-hydroxyquinoline(-) ATOM 1 C MOL 1 -1.885 -1.605 0.000 1.62 0.131 ATOM 2 C MOL 1 -2.321 -0.283 0.000 1.60 -0.587 ATOM 3 C MOL 1 -1.434 0.846 0.000 1.60 0.663 ATOM 4 C MOL 1 0.000 0.474 0.000 1.60 0.217 ATOM 5 C MOL 1 0.416 -0.910 0.000 1.60 0.202 ATOM 6 C MOL 1 -0.536 -1.948 0.000 1.60 -0.612 ATOM 7 C MOL 1 1.811 -1.157 0.000 1.59 -0.101 ATOM 8 C MOL 1 2.708 -0.110 0.000 1.62 -0.314 ATOM 9 C MOL 1 2.196 1.202 0.000 1.62 0.291 ATOM 10 N MOL 1 0.899 1.497 0.000 1.74 -0.579 ATOM 11 H MOL 1 2.882 2.053 0.000 0.68 -0.006 ATOM 12 H MOL 1 3.783 -0.284 0.000 0.70 0.100 ATOM 13 H MOL 1 2.162 -2.191 0.000 0.64 0.091 ATOM 14 H MOL 1 -0.210 -2.987 0.000 0.64 0.138 ATOM 15 H MOL 1 -2.632 -2.403 0.000 0.67 0.052 ATOM 16 O MOL 1 -1.828 2.043 0.000 1.48 -0.823 ATOM 17 H MOL 1 -3.386 -0.057 0.000 0.66 0.137 TER HEADER 8-hydroxyquinoline(+/-) ATOM 1 C MOL 1 -2.102 -1.346 0.000 1.73 0.094 ATOM 2 C MOL 1 -2.366 0.025 0.000 1.66 -0.471 ATOM 3 C MOL 1 -1.316 0.987 0.000 1.62 0.616 ATOM 4 C MOL 1 0.000 0.363 0.000 1.80 0.033 ATOM 5 C MOL 1 0.280 -1.042 0.000 1.70 0.269 ATOM 6 C MOL 1 -0.819 -1.907 0.000 1.70 -0.532 ATOM 7 C MOL 1 1.651 -1.396 0.000 1.79 -0.067 ATOM 8 C MOL 1 2.646 -0.431 0.000 1.85 -0.217 ATOM 9 C MOL 1 2.312 0.928 0.000 1.87 0.133 ATOM 10 N MOL 1 1.014 1.251 0.000 1.93 -0.297 ATOM 11 H MOL 1 3.032 1.738 0.000 0.92 0.126 ATOM 12 H MOL 1 3.693 -0.716 0.000 0.91 0.135 ATOM 13 H MOL 1 1.926 -2.450 0.000 0.86 0.141 ATOM 14 H MOL 1 -0.677 -2.984 0.000 0.87 0.169 ATOM 15 H MOL 1 -2.954 -2.025 0.000 0.88 0.107 ATOM 16 O MOL 1 -1.383 2.250 0.000 1.50 -0.782 ATOM 17 H MOL 1 -3.391 0.386 0.000 0.81 0.174 ATOM 18 H MOL 1 0.628 2.216 0.000 1.00 0.371 TER