REMARK Name = BDB062953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.261 -0.383 -4.673 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.041 -0.533 -3.676 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.319 -0.120 -2.381 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.348 -0.847 -1.306 0.00 0.00 +0.162 C ATOM 5 C LIG 1 0.110 0.004 -0.054 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -0.322 1.372 -0.595 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.183 1.274 -2.099 0.00 0.00 +0.109 C ATOM 8 O LIG 1 0.987 -1.141 -3.959 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 -0.234 -2.289 -1.168 0.00 0.00 +0.234 C ATOM 10 N LIG 1 0.234 -3.098 -0.137 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -0.266 -3.964 -0.292 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -0.897 -2.821 -2.045 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.675 -3.369 -0.089 0.00 0.00 +0.160 C ATOM 14 C LIG 1 2.014 -4.441 -1.168 0.00 0.00 +0.234 C ATOM 15 O LIG 1 1.118 -5.103 -1.694 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 3.281 -4.670 -1.615 0.00 0.00 -0.302 N ATOM 17 H LIG 1 3.205 -5.186 -2.477 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 4.585 -3.961 -1.548 0.00 0.00 +0.159 C ATOM 19 C LIG 1 5.696 -4.955 -1.105 0.00 0.00 +0.234 C ATOM 20 O LIG 1 6.124 -5.773 -1.923 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 6.165 -4.940 0.189 0.00 0.00 -0.302 N ATOM 22 H LIG 1 7.148 -5.135 0.073 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 5.722 -5.953 1.187 0.00 0.00 +0.163 C ATOM 24 C LIG 1 6.402 -5.685 2.590 0.00 0.00 +0.234 C ATOM 25 O LIG 1 6.985 -6.585 3.212 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 6.245 -4.522 3.265 0.00 0.00 -0.302 N ATOM 27 H LIG 1 6.813 -4.536 4.103 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 5.455 -3.331 3.019 0.00 0.00 +0.159 C ATOM 29 C LIG 1 4.477 -3.057 4.185 0.00 0.00 +0.041 C ATOM 30 C LIG 1 3.421 -4.136 4.417 0.00 0.00 +0.098 C ATOM 31 C LIG 1 2.021 -3.526 4.417 0.00 0.00 +0.213 C ATOM 32 O LIG 1 1.726 -2.652 5.239 0.00 0.00 -0.276 OA ATOM 33 N LIG 1 1.114 -3.907 3.451 0.00 0.00 -0.315 N ATOM 34 H LIG 1 0.251 -3.399 3.508 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 1.364 -4.598 2.212 0.00 0.00 +0.106 C ATOM 36 C LIG 1 2.231 -3.748 1.274 0.00 0.00 +0.050 C BRANCH 28 37 ATOM 37 C LIG 1 6.383 -2.100 2.748 0.00 0.00 +0.234 C ATOM 38 N LIG 1 6.162 -0.925 3.438 0.00 0.00 -0.302 N ATOM 39 H LIG 1 5.697 -0.993 4.336 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 7.202 -2.180 1.823 0.00 0.00 -0.274 OA BRANCH 38 41 ATOM 41 C LIG 1 6.796 0.393 3.201 0.00 0.00 +0.169 C BRANCH 41 42 ATOM 42 C LIG 1 5.633 1.447 3.040 0.00 0.00 +0.234 C ATOM 43 N LIG 1 5.050 1.920 4.206 0.00 0.00 -0.303 N ATOM 44 H LIG 1 4.796 1.194 4.876 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 5.186 1.695 1.923 0.00 0.00 -0.274 OA BRANCH 43 46 ATOM 46 C LIG 1 5.634 3.100 4.913 0.00 0.00 +0.156 C ATOM 47 C LIG 1 6.875 3.722 4.242 0.00 0.00 +0.038 C BRANCH 46 48 ATOM 48 C LIG 1 4.703 4.294 5.278 0.00 0.00 +0.234 C ATOM 49 N LIG 1 3.436 3.964 5.717 0.00 0.00 -0.302 N ATOM 50 H LIG 1 2.934 3.245 5.187 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 5.143 5.445 5.383 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 2.615 5.056 6.312 0.00 0.00 +0.169 C BRANCH 52 53 ATOM 53 C LIG 1 1.503 4.370 7.130 0.00 0.00 +0.231 C ATOM 54 O LIG 1 0.322 4.330 6.764 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 1.889 3.789 8.305 0.00 0.00 -0.328 N ATOM 56 H LIG 1 1.117 3.581 8.909 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 2.705 4.169 8.785 0.00 0.00 +0.145 HD ENDBRANCH 52 53 BRANCH 52 58 ATOM 58 C LIG 1 2.016 6.012 5.264 0.00 0.00 +0.152 C BRANCH 58 59 ATOM 59 C LIG 1 1.380 7.197 5.939 0.00 0.00 +0.307 C ATOM 60 O LIG 1 1.564 7.547 7.103 0.00 0.00 -0.251 OA BRANCH 59 61 ATOM 61 O LIG 1 0.537 7.850 5.113 0.00 0.00 -0.481 OA ATOM 62 H LIG 1 0.087 8.560 5.632 0.00 0.00 +0.295 HD ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 49 52 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 42 BRANCH 41 63 ATOM 63 C LIG 1 7.700 0.503 1.950 0.00 0.00 +0.152 C BRANCH 63 64 ATOM 64 C LIG 1 8.304 1.867 1.779 0.00 0.00 +0.307 C ATOM 65 O LIG 1 9.399 2.183 2.242 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 7.441 2.803 1.357 0.00 0.00 -0.481 OA ATOM 67 H LIG 1 6.547 2.536 0.984 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 41 63 ENDBRANCH 38 41 ENDBRANCH 28 37 BRANCH 18 68 ATOM 68 C LIG 1 4.620 -2.603 -0.862 0.00 0.00 +0.041 C BRANCH 68 69 ATOM 69 C LIG 1 5.964 -1.912 -0.938 0.00 0.00 +0.098 C BRANCH 69 70 ATOM 70 C LIG 1 6.091 -0.941 -2.103 0.00 0.00 +0.211 C ATOM 71 O LIG 1 6.120 -1.279 -3.281 0.00 0.00 -0.276 OA ATOM 72 N LIG 1 6.208 0.387 -1.697 0.00 0.00 -0.329 N ATOM 73 H LIG 1 5.826 0.603 -0.786 0.00 0.00 +0.145 HD ATOM 74 H LIG 1 7.220 0.629 -1.688 0.00 0.00 +0.145 HD ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 18 68 BRANCH 23 75 ATOM 75 C LIG 1 6.050 -7.431 0.757 0.00 0.00 +0.067 C BRANCH 75 76 ATOM 76 C LIG 1 4.860 -8.191 0.220 0.00 0.00 -0.045 A ATOM 77 C LIG 1 3.868 -8.675 1.098 0.00 0.00 +0.004 A ATOM 78 C LIG 1 2.812 -9.459 0.618 0.00 0.00 +0.000 A ATOM 79 C LIG 1 2.726 -9.750 -0.739 0.00 0.00 +0.000 A ATOM 80 C LIG 1 3.719 -9.306 -1.604 0.00 0.00 +0.000 A ATOM 81 C LIG 1 4.774 -8.523 -1.139 0.00 0.00 +0.004 A ENDBRANCH 75 76 ENDBRANCH 23 75 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 83 ATOM 82 C LIG 1 -3.125 1.234 -4.599 0.00 0.00 +0.234 C ATOM 83 N LIG 1 -1.776 0.984 -4.739 0.00 0.00 -0.302 N ATOM 84 H LIG 1 -1.124 1.753 -4.848 0.00 0.00 +0.150 HD ATOM 85 O LIG 1 -3.966 0.349 -4.545 0.00 0.00 -0.274 OA BRANCH 82 86 ATOM 86 C LIG 1 -3.533 2.752 -4.728 0.00 0.00 +0.161 C BRANCH 86 87 ATOM 87 N LIG 1 -2.598 3.639 -4.046 0.00 0.00 -0.302 N ATOM 88 H LIG 1 -2.182 4.388 -4.594 0.00 0.00 +0.150 HD ATOM 89 C LIG 1 -2.731 3.808 -2.680 0.00 0.00 +0.234 C ATOM 90 O LIG 1 -3.350 2.977 -1.990 0.00 0.00 -0.274 OA BRANCH 89 91 ATOM 91 C LIG 1 -2.146 5.119 -2.104 0.00 0.00 +0.159 C BRANCH 91 92 ATOM 92 N LIG 1 -2.335 5.400 -0.652 0.00 0.00 -0.302 N ATOM 93 H LIG 1 -2.361 6.406 -0.606 0.00 0.00 +0.150 HD ATOM 94 C LIG 1 -3.500 4.996 -0.028 0.00 0.00 +0.236 C ATOM 95 O LIG 1 -4.499 5.716 -0.010 0.00 0.00 -0.274 OA BRANCH 94 96 ATOM 96 CA LIG 1 -3.333 3.729 0.863 0.00 0.00 +0.184 C BRANCH 96 97 ATOM 97 N LIG 1 -3.051 4.224 2.216 0.00 0.00 -0.300 N ATOM 98 H LIG 1 -3.802 4.703 2.708 0.00 0.00 +0.150 HD ATOM 99 C LIG 1 -1.859 4.704 2.650 0.00 0.00 +0.239 C ATOM 100 O LIG 1 -1.804 5.622 3.474 0.00 0.00 -0.273 OA BRANCH 99 101 ATOM 101 C LIG 1 -0.566 4.120 2.052 0.00 0.00 +0.255 C BRANCH 101 102 ATOM 102 O LIG 1 -0.443 2.713 2.214 0.00 0.00 -0.368 OA BRANCH 102 103 ATOM 103 C LIG 1 0.185 2.367 3.462 0.00 0.00 +0.188 C BRANCH 103 104 ATOM 104 C LIG 1 -0.085 0.914 3.801 0.00 0.00 +0.188 C BRANCH 104 105 ATOM 105 O LIG 1 -1.503 0.747 3.945 0.00 0.00 -0.376 OA BRANCH 105 106 ATOM 106 C LIG 1 -1.825 -0.488 4.611 0.00 0.00 +0.178 C BRANCH 106 107 ATOM 107 C LIG 1 -3.315 -0.730 4.445 0.00 0.00 +0.131 C BRANCH 107 108 ATOM 108 N LIG 1 -3.603 -1.297 3.103 0.00 0.00 -0.324 N ATOM 109 H LIG 1 -2.953 -0.989 2.394 0.00 0.00 +0.148 HD BRANCH 108 110 ATOM 110 C LIG 1 -4.860 -1.484 2.576 0.00 0.00 +0.135 C ATOM 111 S LIG 1 -6.298 -1.006 3.300 0.00 0.00 -0.019 S BRANCH 110 112 ATOM 112 N LIG 1 -4.801 -2.296 1.483 0.00 0.00 -0.297 N ATOM 113 H LIG 1 -4.952 -3.262 1.786 0.00 0.00 +0.154 HD BRANCH 112 114 ATOM 114 C LIG 1 -5.543 -2.062 0.301 0.00 0.00 +0.033 A ATOM 115 C LIG 1 -6.583 -2.923 -0.067 0.00 0.00 +0.038 A ATOM 116 C LIG 1 -7.210 -2.693 -1.262 0.00 0.00 +0.068 A ATOM 117 C LIG 1 -8.399 -3.353 -1.786 0.00 0.00 +0.341 C ATOM 118 O LIG 1 -8.592 -2.884 -3.035 0.00 0.00 -0.440 OA ATOM 119 C LIG 1 -7.717 -1.735 -3.338 0.00 0.00 +0.196 C ATOM 120 C LIG 1 -7.027 -2.131 -4.626 0.00 0.00 +0.047 A ATOM 121 C LIG 1 -7.677 -1.830 -5.840 0.00 0.00 +0.140 A ATOM 122 C LIG 1 -7.155 -2.285 -7.053 0.00 0.00 +0.092 A ATOM 123 C LIG 1 -5.947 -2.967 -7.079 0.00 0.00 +0.120 A ATOM 124 C LIG 1 -5.296 -3.276 -5.889 0.00 0.00 +0.046 A ATOM 125 O LIG 1 -8.866 -1.128 -5.906 0.00 0.00 -0.455 OA ATOM 126 C LIG 1 -9.163 -0.322 -4.823 0.00 0.00 +0.140 A ATOM 127 C LIG 1 -10.077 0.723 -5.041 0.00 0.00 +0.092 A ATOM 128 C LIG 1 -10.376 1.594 -3.998 0.00 0.00 +0.120 A ATOM 129 C LIG 1 -9.880 1.380 -2.713 0.00 0.00 +0.046 A ATOM 130 C LIG 1 -9.047 0.289 -2.486 0.00 0.00 +0.015 A ATOM 131 C LIG 1 -5.848 -2.877 -4.666 0.00 0.00 +0.015 A ATOM 132 C LIG 1 -8.633 -0.551 -3.542 0.00 0.00 +0.047 A ATOM 133 O LIG 1 -9.119 -4.130 -1.193 0.00 0.00 -0.245 OA ATOM 134 C LIG 1 -6.856 -1.675 -2.122 0.00 0.00 +0.019 A ATOM 135 C LIG 1 -5.846 -0.792 -1.775 0.00 0.00 +0.011 A ATOM 136 C LIG 1 -5.244 -0.939 -0.514 0.00 0.00 +0.024 A BRANCH 123 137 ATOM 137 O LIG 1 -5.397 -3.401 -8.243 0.00 0.00 -0.507 OA ATOM 138 H LIG 1 -5.859 -2.921 -8.964 0.00 0.00 +0.292 HD ENDBRANCH 123 137 BRANCH 128 139 ATOM 139 O LIG 1 -11.223 2.659 -4.169 0.00 0.00 -0.507 OA ATOM 140 H LIG 1 -11.460 2.691 -5.111 0.00 0.00 +0.292 HD ENDBRANCH 128 139 ENDBRANCH 112 114 ENDBRANCH 110 112 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 99 101 ENDBRANCH 96 97 BRANCH 96 141 ATOM 141 C LIG 1 -4.616 2.860 0.843 0.00 0.00 +0.187 C BRANCH 141 142 ATOM 142 O LIG 1 -5.789 3.536 1.294 0.00 0.00 -0.393 OA ATOM 143 H LIG 1 -5.519 4.385 1.700 0.00 0.00 +0.209 HD ENDBRANCH 141 142 ENDBRANCH 96 141 ENDBRANCH 94 96 ENDBRANCH 91 92 BRANCH 91 144 ATOM 144 C LIG 1 -0.650 5.268 -2.435 0.00 0.00 +0.033 C BRANCH 144 145 ATOM 145 C LIG 1 -0.316 6.725 -2.754 0.00 0.00 +0.023 C BRANCH 145 146 ATOM 146 C LIG 1 1.072 6.878 -3.396 0.00 0.00 +0.115 C BRANCH 146 147 ATOM 147 N LIG 1 2.143 6.985 -2.395 0.00 0.00 -0.356 N ATOM 148 H LIG 1 3.014 6.753 -2.878 0.00 0.00 +0.162 HD BRANCH 147 149 ATOM 149 C LIG 1 2.333 8.147 -1.717 0.00 0.00 +0.188 C ATOM 150 N LIG 1 1.509 9.125 -1.726 0.00 0.00 -0.269 NA ATOM 151 H LIG 1 1.766 9.887 -1.099 0.00 0.00 +0.190 HD BRANCH 149 152 ATOM 152 N LIG 1 3.521 8.183 -1.113 0.00 0.00 -0.370 N ATOM 153 H LIG 1 4.033 9.058 -1.044 0.00 0.00 +0.159 HD ATOM 154 H LIG 1 4.080 7.347 -1.048 0.00 0.00 +0.159 HD ENDBRANCH 149 152 ENDBRANCH 147 149 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 91 144 ENDBRANCH 89 91 ENDBRANCH 86 87 BRANCH 86 156 ATOM 155 C LIG 1 -4.975 2.521 -6.843 0.00 0.00 +0.009 C ATOM 156 C LIG 1 -3.740 3.189 -6.217 0.00 0.00 +0.012 C ATOM 157 C LIG 1 -2.500 2.966 -7.097 0.00 0.00 +0.009 C ENDBRANCH 86 156 ENDBRANCH 82 86 ENDBRANCH 1 83 BRANCH 1 158 ATOM 158 C LIG 1 -0.937 -0.933 -6.099 0.00 0.00 +0.012 C ATOM 159 C LIG 1 -0.674 -2.456 -6.068 0.00 0.00 +0.009 C ATOM 160 C LIG 1 0.213 -0.158 -6.769 0.00 0.00 +0.009 C ENDBRANCH 1 158 TORSDOF 51