REMARK Name = BDB004427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.552 0.898 6.540 0.00 0.00 +0.173 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 3.206 0.031 5.458 0.00 0.00 -0.196 NA ATOM 3 C LIG 1 2.767 0.663 4.329 0.00 0.00 +0.262 C ATOM 4 O LIG 1 3.356 1.560 3.708 0.00 0.00 -0.271 OA BRANCH 3 5 ATOM 5 C LIG 1 1.524 -0.042 3.644 0.00 0.00 +0.173 C BRANCH 5 6 ATOM 6 N LIG 1 0.500 0.746 3.107 0.00 0.00 -0.196 NA ATOM 7 C LIG 1 -0.657 0.292 2.560 0.00 0.00 +0.262 C ATOM 8 O LIG 1 -1.766 0.395 3.107 0.00 0.00 -0.271 OA BRANCH 7 9 ATOM 9 C LIG 1 -0.778 -0.409 1.160 0.00 0.00 +0.173 C BRANCH 9 10 ATOM 10 N LIG 1 -1.208 0.184 -0.030 0.00 0.00 -0.196 NA ATOM 11 C LIG 1 -1.161 1.510 -0.322 0.00 0.00 +0.262 C ATOM 12 O LIG 1 -0.946 2.429 0.472 0.00 0.00 -0.271 OA BRANCH 11 13 ATOM 13 C LIG 1 -1.786 1.882 -1.760 0.00 0.00 +0.173 C BRANCH 13 14 ATOM 14 N LIG 1 -1.298 2.966 -2.511 0.00 0.00 -0.196 NA ATOM 15 C LIG 1 -2.204 4.003 -2.746 0.00 0.00 +0.262 C ATOM 16 O LIG 1 -3.242 4.196 -2.044 0.00 0.00 -0.271 OA BRANCH 15 17 ATOM 17 C LIG 1 -2.039 4.888 -4.107 0.00 0.00 +0.173 C BRANCH 17 18 ATOM 18 N LIG 1 -0.988 5.805 -4.315 0.00 0.00 -0.196 NA ATOM 19 C LIG 1 -1.339 7.121 -4.382 0.00 0.00 +0.262 C ATOM 20 O LIG 1 -1.855 7.699 -3.409 0.00 0.00 -0.271 OA BRANCH 19 21 ATOM 21 C LIG 1 -1.107 8.059 -5.641 0.00 0.00 +0.173 C BRANCH 21 22 ATOM 22 N LIG 1 -0.112 8.267 -6.570 0.00 0.00 -0.196 NA ATOM 23 C LIG 1 1.161 7.868 -6.644 0.00 0.00 +0.262 C ATOM 24 O LIG 1 1.890 7.179 -5.927 0.00 0.00 -0.271 OA BRANCH 23 25 ATOM 25 C LIG 1 1.857 8.476 -7.950 0.00 0.00 +0.173 C BRANCH 25 26 ATOM 26 N LIG 1 3.151 8.948 -7.868 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 3.337 10.026 -7.135 0.00 0.00 +0.242 C ATOM 28 O LIG 1 2.737 11.085 -6.944 0.00 0.00 -0.273 OA ATOM 29 C LIG 1 4.854 10.362 -6.799 0.00 0.00 +0.096 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 1.639 7.864 -9.264 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 1.631 7.353 -10.768 0.00 0.00 +0.029 C BRANCH 31 32 ATOM 32 C LIG 1 1.754 6.676 -12.220 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 N LIG 1 2.263 5.783 -13.318 0.00 0.00 -0.234 NA BRANCH 33 34 ATOM 34 C LIG 1 3.045 4.830 -12.836 0.00 0.00 +0.284 C ATOM 35 N LIG 1 3.258 3.648 -13.671 0.00 0.00 -0.104 NA ATOM 36 N LIG 1 3.671 4.829 -11.515 0.00 0.00 -0.104 NA ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 23 25 ENDBRANCH 21 22 BRANCH 21 37 ATOM 37 C LIG 1 -2.138 9.141 -5.739 0.00 0.00 +0.033 C BRANCH 37 38 ATOM 38 C LIG 1 -3.244 10.293 -5.600 0.00 0.00 +0.029 C BRANCH 38 39 ATOM 39 C LIG 1 -4.374 11.381 -5.307 0.00 0.00 +0.129 C BRANCH 39 40 ATOM 40 N LIG 1 -5.658 12.014 -4.972 0.00 0.00 -0.234 NA BRANCH 40 41 ATOM 41 C LIG 1 -5.636 12.977 -4.069 0.00 0.00 +0.284 C ATOM 42 N LIG 1 -4.481 13.267 -3.208 0.00 0.00 -0.104 NA ATOM 43 N LIG 1 -6.874 13.739 -3.821 0.00 0.00 -0.104 NA ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 21 37 ENDBRANCH 19 21 ENDBRANCH 17 18 BRANCH 17 44 ATOM 44 C LIG 1 -3.233 4.966 -4.959 0.00 0.00 +0.033 C BRANCH 44 45 ATOM 45 C LIG 1 -4.528 4.922 -5.923 0.00 0.00 +0.029 C BRANCH 45 46 ATOM 46 C LIG 1 -5.726 4.933 -6.959 0.00 0.00 +0.129 C BRANCH 46 47 ATOM 47 N LIG 1 -6.686 5.126 -8.083 0.00 0.00 -0.234 NA BRANCH 47 48 ATOM 48 C LIG 1 -7.709 4.284 -8.188 0.00 0.00 +0.284 C ATOM 49 N LIG 1 -8.240 3.401 -7.131 0.00 0.00 -0.104 NA ATOM 50 N LIG 1 -8.473 4.258 -9.436 0.00 0.00 -0.104 NA ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 17 44 ENDBRANCH 15 17 ENDBRANCH 13 14 BRANCH 13 51 ATOM 51 C LIG 1 -2.769 1.003 -2.362 0.00 0.00 +0.033 C BRANCH 51 52 ATOM 52 C LIG 1 -3.945 0.048 -2.813 0.00 0.00 +0.029 C BRANCH 52 53 ATOM 53 C LIG 1 -5.198 -0.875 -3.113 0.00 0.00 +0.129 C BRANCH 53 54 ATOM 54 N LIG 1 -6.326 -1.750 -3.539 0.00 0.00 -0.234 NA BRANCH 54 55 ATOM 55 C LIG 1 -7.411 -1.721 -2.788 0.00 0.00 +0.284 C ATOM 56 N LIG 1 -8.655 -2.192 -3.419 0.00 0.00 -0.104 NA ATOM 57 N LIG 1 -7.450 -1.367 -1.385 0.00 0.00 -0.104 NA ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 13 51 ENDBRANCH 11 13 ENDBRANCH 9 10 BRANCH 9 58 ATOM 58 C LIG 1 -1.286 -1.760 1.233 0.00 0.00 +0.033 C BRANCH 58 59 ATOM 59 C LIG 1 -1.958 -3.152 1.328 0.00 0.00 +0.029 C BRANCH 59 60 ATOM 60 C LIG 1 -2.768 -4.516 1.310 0.00 0.00 +0.129 C BRANCH 60 61 ATOM 61 N LIG 1 -3.588 -5.721 1.119 0.00 0.00 -0.234 NA BRANCH 61 62 ATOM 62 C LIG 1 -3.023 -6.845 1.579 0.00 0.00 +0.284 C ATOM 63 N LIG 1 -3.854 -8.036 1.691 0.00 0.00 -0.104 NA ATOM 64 N LIG 1 -1.615 -6.942 1.962 0.00 0.00 -0.104 NA ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 9 58 ENDBRANCH 7 9 ENDBRANCH 5 6 BRANCH 5 65 ATOM 65 C LIG 1 1.721 -1.396 3.159 0.00 0.00 +0.033 C BRANCH 65 66 ATOM 66 C LIG 1 1.753 -2.751 2.446 0.00 0.00 +0.029 C BRANCH 66 67 ATOM 67 C LIG 1 1.352 -3.855 1.467 0.00 0.00 +0.129 C BRANCH 67 68 ATOM 68 N LIG 1 0.827 -4.607 0.478 0.00 0.00 -0.234 NA ATOM 69 C LIG 1 0.928 -4.081 -0.703 0.00 0.00 +0.284 C ATOM 70 N LIG 1 1.697 -2.863 -1.015 0.00 0.00 -0.104 NA ATOM 71 N LIG 1 0.355 -4.843 -1.829 0.00 0.00 -0.104 NA ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 5 65 ENDBRANCH 3 5 ENDBRANCH 1 2 BRANCH 1 72 ATOM 72 C LIG 1 4.571 0.454 7.636 0.00 0.00 +0.262 C ATOM 73 N LIG 1 5.186 -0.734 7.495 0.00 0.00 -0.196 NA ATOM 74 O LIG 1 4.653 1.206 8.658 0.00 0.00 -0.271 OA BRANCH 73 75 ATOM 75 C LIG 1 6.370 -0.990 8.124 0.00 0.00 +0.174 C BRANCH 75 76 ATOM 76 C LIG 1 7.341 0.115 8.329 0.00 0.00 +0.281 C ATOM 77 O LIG 1 7.664 0.612 9.420 0.00 0.00 -0.270 OA ATOM 78 N LIG 1 8.147 0.535 7.162 0.00 0.00 -0.086 NA ENDBRANCH 75 76 BRANCH 75 79 ATOM 79 C LIG 1 6.868 -2.314 7.950 0.00 0.00 +0.031 C BRANCH 79 80 ATOM 80 C LIG 1 7.469 -3.721 7.602 0.00 0.00 +0.004 C BRANCH 80 81 ATOM 81 C LIG 1 8.024 -5.136 7.133 0.00 0.00 +0.024 C BRANCH 81 82 ATOM 82 C LIG 1 8.503 -6.560 6.636 0.00 0.00 +0.115 C BRANCH 82 83 ATOM 83 N LIG 1 8.966 -7.925 6.196 0.00 0.00 -0.202 NA ATOM 84 C LIG 1 9.146 -7.967 4.871 0.00 0.00 +0.267 C ATOM 85 O LIG 1 10.198 -7.594 4.332 0.00 0.00 -0.268 OA BRANCH 84 86 ATOM 86 C LIG 1 8.038 -8.619 4.019 0.00 0.00 +0.080 A ATOM 87 C LIG 1 8.322 -9.046 2.721 0.00 0.00 +0.136 A ATOM 88 C LIG 1 7.292 -9.638 1.938 0.00 0.00 +0.071 A ATOM 89 C LIG 1 5.956 -9.725 2.356 0.00 0.00 +0.060 A ATOM 90 C LIG 1 5.728 -9.273 3.676 0.00 0.00 +0.026 A ATOM 91 C LIG 1 6.736 -8.711 4.485 0.00 0.00 +0.018 A BRANCH 87 92 ATOM 92 O LIG 1 9.618 -8.886 2.242 0.00 0.00 -0.472 OA ATOM 93 C LIG 1 10.028 -9.741 1.165 0.00 0.00 +0.252 C ENDBRANCH 87 92 BRANCH 89 94 ATOM 94 N LIG 1 4.876 -10.152 1.640 0.00 0.00 -0.179 NA BRANCH 94 95 ATOM 95 C LIG 1 4.708 -9.799 0.326 0.00 0.00 +0.240 A ATOM 96 N LIG 1 5.721 -9.877 -0.564 0.00 0.00 -0.212 NA ATOM 97 C LIG 1 5.520 -9.413 -1.824 0.00 0.00 +0.082 A ATOM 98 C LIG 1 6.716 -9.520 -2.756 0.00 0.00 +0.010 A ATOM 99 C LIG 1 6.841 -9.042 -4.103 0.00 0.00 +0.011 A ATOM 100 C LIG 1 5.802 -8.345 -4.999 0.00 0.00 +0.081 C ATOM 101 N LIG 1 4.526 -8.187 -4.759 0.00 0.00 -0.265 NA ATOM 102 C LIG 1 4.127 -8.482 -3.514 0.00 0.00 +0.154 C ATOM 103 C LIG 1 8.065 -9.326 -4.770 0.00 0.00 +0.030 A ATOM 104 C LIG 1 9.152 -9.991 -4.167 0.00 0.00 +0.042 A ATOM 105 CL LIG 1 10.578 -10.286 -5.070 0.00 0.00 -0.084 Cl ATOM 106 C LIG 1 9.048 -10.431 -2.877 0.00 0.00 +0.020 A ATOM 107 C LIG 1 7.854 -10.175 -2.193 0.00 0.00 +0.012 A ATOM 108 C LIG 1 4.275 -8.907 -2.182 0.00 0.00 +0.030 A ATOM 109 C LIG 1 3.270 -8.938 -1.247 0.00 0.00 +0.122 A ATOM 110 N LIG 1 3.458 -9.451 -0.017 0.00 0.00 -0.221 NA BRANCH 100 111 ATOM 111 C LIG 1 6.209 -7.762 -6.306 0.00 0.00 +0.077 A ATOM 112 C LIG 1 5.775 -8.303 -7.522 0.00 0.00 +0.134 A ATOM 113 C LIG 1 6.252 -7.787 -8.739 0.00 0.00 +0.046 A ATOM 114 C LIG 1 7.102 -6.696 -8.742 0.00 0.00 +0.006 A ATOM 115 C LIG 1 7.517 -6.124 -7.539 0.00 0.00 +0.039 A ATOM 116 C LIG 1 7.061 -6.648 -6.330 0.00 0.00 +0.136 A ATOM 117 F LIG 1 7.500 -6.100 -5.186 0.00 0.00 -0.205 F BRANCH 112 118 ATOM 118 O LIG 1 4.874 -9.343 -7.501 0.00 0.00 -0.472 OA ATOM 119 C LIG 1 5.556 -10.572 -7.768 0.00 0.00 +0.252 C ENDBRANCH 112 118 ENDBRANCH 100 111 ENDBRANCH 94 95 ENDBRANCH 89 94 ENDBRANCH 84 86 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 75 79 ENDBRANCH 73 75 ENDBRANCH 1 72 BRANCH 1 120 ATOM 120 C LIG 1 2.680 2.057 6.724 0.00 0.00 +0.031 C BRANCH 120 121 ATOM 121 C LIG 1 1.735 3.332 6.820 0.00 0.00 +0.004 C BRANCH 121 122 ATOM 122 C LIG 1 0.881 4.672 6.946 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 0.033 6.037 7.117 0.00 0.00 +0.115 C BRANCH 123 125 ATOM 124 C LIG 1 -0.703 8.171 6.345 0.00 0.00 +0.241 C ATOM 125 N LIG 1 -0.727 7.301 7.353 0.00 0.00 -0.205 NA ATOM 126 O LIG 1 -0.032 9.226 6.349 0.00 0.00 -0.273 OA BRANCH 124 127 ATOM 127 C LIG 1 -1.862 8.177 5.450 0.00 0.00 +0.087 C BRANCH 127 128 ATOM 128 C LIG 1 -3.044 8.551 4.504 0.00 0.00 +0.010 C BRANCH 128 129 ATOM 129 C LIG 1 -4.221 9.041 3.574 0.00 0.00 +0.010 C BRANCH 129 136 ATOM 130 N LIG 1 -7.128 9.049 1.322 0.00 0.00 -0.291 N ATOM 131 C LIG 1 -7.624 9.069 2.667 0.00 0.00 +0.039 A ATOM 132 C LIG 1 -6.667 9.486 3.602 0.00 0.00 -0.011 A ATOM 133 C LIG 1 -6.976 9.719 4.942 0.00 0.00 +0.036 A ATOM 134 C LIG 1 -8.299 9.491 5.344 0.00 0.00 +0.117 A ATOM 135 C LIG 1 -9.253 9.003 4.447 0.00 0.00 +0.031 A ATOM 136 C LIG 1 -5.326 9.719 2.846 0.00 0.00 +0.051 C ATOM 137 C LIG 1 -5.172 11.297 2.834 0.00 0.00 +0.010 C ATOM 138 C LIG 1 -8.933 8.814 3.111 0.00 0.00 +0.026 A ATOM 139 C LIG 1 -5.704 9.228 1.407 0.00 0.00 +0.032 C ATOM 140 C LIG 1 -5.025 8.254 0.862 0.00 0.00 +0.011 C BRANCH 134 141 ATOM 141 S LIG 1 -8.648 9.777 7.079 0.00 0.00 +0.110 S ATOM 142 O LIG 1 -7.357 9.886 7.728 0.00 0.00 -0.142 OA ATOM 143 O LIG 1 -9.591 8.791 7.562 0.00 0.00 -0.142 OA BRANCH 141 144 ATOM 144 O LIG 1 -9.348 11.244 7.119 0.00 0.00 -0.250 OA ATOM 145 H LIG 1 -8.716 11.870 6.692 0.00 0.00 +0.245 HD ENDBRANCH 141 144 ENDBRANCH 134 141 BRANCH 140 146 ATOM 146 C LIG 1 -4.280 6.913 0.768 0.00 0.00 +0.001 C ATOM 147 C LIG 1 -3.916 5.807 1.082 0.00 0.00 +0.000 C BRANCH 147 148 ATOM 148 C LIG 1 -3.673 4.426 1.642 0.00 0.00 +0.001 C ATOM 149 C LIG 1 -3.515 3.286 1.957 0.00 0.00 +0.013 C BRANCH 149 150 ATOM 150 C LIG 1 -3.700 1.874 2.093 0.00 0.00 +0.040 C ATOM 151 C LIG 1 -4.255 1.138 3.309 0.00 0.00 +0.053 C ATOM 152 C LIG 1 -3.835 1.334 4.803 0.00 0.00 +0.010 C ATOM 153 C LIG 1 -5.875 1.699 3.443 0.00 0.00 +0.010 C ATOM 154 C LIG 1 -4.531 -0.254 2.805 0.00 0.00 -0.009 A ATOM 155 C LIG 1 -4.324 -0.223 1.421 0.00 0.00 +0.047 A ATOM 156 C LIG 1 -4.642 -1.281 0.599 0.00 0.00 +0.028 A ATOM 157 C LIG 1 -5.207 -2.415 1.167 0.00 0.00 +0.031 A ATOM 158 C LIG 1 -5.409 -2.473 2.573 0.00 0.00 +0.117 A ATOM 159 C LIG 1 -5.062 -1.394 3.410 0.00 0.00 +0.036 A ATOM 160 N LIG 1 -3.882 1.145 1.035 0.00 0.00 -0.331 N BRANCH 158 161 ATOM 161 S LIG 1 -6.204 -3.901 3.285 0.00 0.00 +0.110 S ATOM 162 O LIG 1 -6.830 -3.463 4.531 0.00 0.00 -0.142 OA ATOM 163 O LIG 1 -7.083 -4.505 2.300 0.00 0.00 -0.142 OA BRANCH 161 164 ATOM 164 O LIG 1 -5.064 -4.973 3.679 0.00 0.00 -0.250 OA ATOM 165 H LIG 1 -4.474 -5.188 2.883 0.00 0.00 +0.245 HD ENDBRANCH 161 164 ENDBRANCH 158 161 BRANCH 160 166 ATOM 166 C LIG 1 -4.577 1.786 -0.118 0.00 0.00 +0.106 C ATOM 167 C LIG 1 -5.904 2.382 -0.685 0.00 0.00 +0.026 C ENDBRANCH 160 166 ENDBRANCH 149 150 ENDBRANCH 147 148 ENDBRANCH 140 146 BRANCH 130 169 ATOM 168 C LIG 1 -8.811 11.132 -0.056 0.00 0.00 +0.024 C ATOM 169 C LIG 1 -7.815 10.070 0.521 0.00 0.00 +0.095 C ENDBRANCH 130 169 ENDBRANCH 129 136 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 124 127 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 1 120 TORSDOF 74