REMARK Name = BDB060274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.380 1.085 2.756 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.941 2.449 2.296 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.038 3.419 2.146 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.981 3.070 2.022 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.152 2.582 2.134 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 0.138 4.724 1.459 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 -0.306 4.478 -0.015 0.00 0.00 +0.234 C ATOM 8 N LIG 1 0.110 5.360 -0.976 0.00 0.00 -0.302 N ATOM 9 H LIG 1 0.829 6.040 -0.756 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.045 3.526 -0.282 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 0.020 5.036 -2.419 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 1.348 5.597 -2.968 0.00 0.00 +0.234 C ATOM 13 N LIG 1 2.377 4.714 -3.179 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.232 5.213 -2.982 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.623 6.794 -2.850 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 2.561 3.832 -4.347 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 3.035 4.708 -5.525 0.00 0.00 +0.234 C ATOM 18 N LIG 1 4.308 4.608 -6.009 0.00 0.00 -0.302 N ATOM 19 H LIG 1 4.478 5.281 -6.753 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.292 5.562 -6.015 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 5.306 3.534 -5.873 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 6.541 4.041 -5.085 0.00 0.00 +0.234 C ATOM 23 N LIG 1 6.242 4.413 -3.786 0.00 0.00 -0.302 N ATOM 24 H LIG 1 5.278 4.669 -3.630 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 7.700 3.964 -5.488 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 6.797 3.581 -2.716 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 5.651 3.373 -1.712 0.00 0.00 +0.234 C ATOM 28 N LIG 1 5.662 2.164 -1.052 0.00 0.00 -0.302 N ATOM 29 H LIG 1 6.531 1.640 -1.018 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 4.757 4.210 -1.587 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.681 1.837 -0.017 0.00 0.00 +0.159 C ATOM 32 C LIG 1 5.488 1.377 1.227 0.00 0.00 +0.234 C ATOM 33 O LIG 1 6.631 0.944 1.125 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 4.730 1.282 2.381 0.00 0.00 -0.302 N ATOM 35 H LIG 1 4.036 2.035 2.468 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 5.223 0.719 3.652 0.00 0.00 +0.170 C ATOM 37 C LIG 1 5.728 1.808 4.620 0.00 0.00 +0.237 C ATOM 38 O LIG 1 6.166 2.878 4.186 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 5.684 1.548 5.977 0.00 0.00 -0.286 N ATOM 40 C LIG 1 5.235 0.344 6.719 0.00 0.00 +0.165 C ATOM 41 C LIG 1 5.799 0.540 8.131 0.00 0.00 +0.070 C ATOM 42 C LIG 1 5.905 2.049 8.294 0.00 0.00 +0.186 C ATOM 43 F LIG 1 4.713 2.533 8.720 0.00 0.00 -0.244 F ATOM 44 C LIG 1 3.697 0.244 6.724 0.00 0.00 +0.234 C ATOM 45 O LIG 1 2.958 1.167 7.044 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 3.129 -0.863 6.109 0.00 0.00 -0.302 N ATOM 47 H LIG 1 2.224 -0.512 5.804 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 2.799 -2.080 6.900 0.00 0.00 +0.159 C ATOM 49 C LIG 1 1.601 -1.725 7.804 0.00 0.00 +0.234 C ATOM 50 O LIG 1 1.764 -1.381 8.974 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 0.348 -1.667 7.270 0.00 0.00 -0.300 N ATOM 52 H LIG 1 -0.313 -1.320 7.966 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -0.312 -2.457 6.185 0.00 0.00 +0.187 C ATOM 54 C LIG 1 -1.744 -1.855 6.137 0.00 0.00 +0.236 C ATOM 55 O LIG 1 -2.158 -1.172 7.082 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -2.603 -2.058 5.104 0.00 0.00 -0.305 N ATOM 57 H LIG 1 -3.449 -1.513 5.241 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 -2.424 -2.605 3.763 0.00 0.00 +0.200 C ATOM 59 C LIG 1 -2.913 -1.564 2.736 0.00 0.00 +0.231 C ATOM 60 O LIG 1 -2.998 -0.361 2.999 0.00 0.00 -0.274 OA ATOM 61 N LIG 1 -3.310 -1.960 1.492 0.00 0.00 -0.303 N ATOM 62 H LIG 1 -3.730 -1.204 0.966 0.00 0.00 +0.149 HD ATOM 63 C LIG 1 -2.654 -2.978 0.660 0.00 0.00 +0.159 C ATOM 64 C LIG 1 -2.790 -2.596 -0.844 0.00 0.00 +0.234 C ATOM 65 O LIG 1 -3.559 -3.183 -1.611 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 -2.072 -1.553 -1.368 0.00 0.00 -0.301 N ATOM 67 H LIG 1 -2.376 -1.339 -2.313 0.00 0.00 +0.150 HD ATOM 68 C LIG 1 -1.487 -0.396 -0.676 0.00 0.00 +0.176 C ATOM 69 C LIG 1 -0.364 0.248 -1.524 0.00 0.00 +0.136 C ATOM 70 N LIG 1 0.403 1.259 -0.803 0.00 0.00 -0.313 N ATOM 71 H LIG 1 -0.185 2.059 -0.556 0.00 0.00 +0.149 HD ATOM 72 C LIG 1 1.655 1.736 -1.052 0.00 0.00 +0.213 C ATOM 73 O LIG 1 1.886 2.911 -0.768 0.00 0.00 -0.276 OA ATOM 74 C LIG 1 2.773 0.857 -1.543 0.00 0.00 +0.098 C ATOM 75 C LIG 1 6.206 2.560 6.896 0.00 0.00 +0.145 C ATOM 76 C LIG 1 3.795 0.628 -0.424 0.00 0.00 +0.041 C BRANCH 68 77 ATOM 77 C LIG 1 -2.630 0.616 -0.478 0.00 0.00 +0.232 C ATOM 78 O LIG 1 -3.483 0.841 -1.333 0.00 0.00 -0.274 OA ATOM 79 N LIG 1 -2.700 1.235 0.737 0.00 0.00 -0.328 N ATOM 80 H LIG 1 -3.496 1.871 0.805 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 -2.493 0.739 1.605 0.00 0.00 +0.145 HD ENDBRANCH 68 77 BRANCH 53 82 ATOM 82 C LIG 1 -0.287 -3.978 6.516 0.00 0.00 +0.141 C ATOM 83 C LIG 1 -1.506 -4.801 6.112 0.00 0.00 +0.040 C BRANCH 82 84 ATOM 84 O LIG 1 0.870 -4.559 5.872 0.00 0.00 -0.390 OA ATOM 85 H LIG 1 0.661 -5.492 5.664 0.00 0.00 +0.210 HD ENDBRANCH 82 84 ENDBRANCH 53 82 BRANCH 63 86 ATOM 86 C LIG 1 -3.185 -4.394 0.929 0.00 0.00 +0.043 C BRANCH 86 87 ATOM 87 C LIG 1 -4.704 -4.508 1.035 0.00 0.00 +0.123 C BRANCH 87 88 ATOM 88 C LIG 1 -5.066 -5.915 1.414 0.00 0.00 +0.305 C ATOM 89 O LIG 1 -4.838 -6.448 2.488 0.00 0.00 -0.251 OA BRANCH 88 90 ATOM 90 O LIG 1 -5.641 -6.593 0.409 0.00 0.00 -0.481 OA ATOM 91 H LIG 1 -5.821 -7.490 0.762 0.00 0.00 +0.295 HD ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 63 86 BRANCH 36 92 ATOM 92 C LIG 1 6.106 -0.520 3.502 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 7.607 -0.433 3.576 0.00 0.00 +0.307 C ATOM 94 O LIG 1 8.369 -1.286 3.150 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 8.095 0.505 4.397 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 9.056 0.328 4.384 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 36 92 BRANCH 48 97 ATOM 97 C LIG 1 3.981 -2.687 7.683 0.00 0.00 +0.043 C BRANCH 97 98 ATOM 98 C LIG 1 3.542 -3.855 8.561 0.00 0.00 +0.123 C BRANCH 98 99 ATOM 99 C LIG 1 4.606 -4.894 8.740 0.00 0.00 +0.305 C ATOM 100 O LIG 1 5.308 -5.043 9.728 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 4.652 -5.744 7.702 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 5.260 -6.474 7.965 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 48 97 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 103 ATOM 103 C LIG 1 8.105 4.102 -2.124 0.00 0.00 +0.032 C BRANCH 103 104 ATOM 104 C LIG 1 8.171 5.598 -1.786 0.00 0.00 +0.003 C BRANCH 104 105 ATOM 105 C LIG 1 7.569 5.945 -0.424 0.00 0.00 +0.015 C BRANCH 105 106 ATOM 106 C LIG 1 7.854 7.405 -0.055 0.00 0.00 +0.077 C BRANCH 106 107 ATOM 107 N LIG 1 7.380 7.716 1.284 0.00 0.00 -0.330 NA ATOM 108 H LIG 1 7.765 7.050 1.956 0.00 0.00 +0.118 HD ATOM 109 H LIG 1 6.366 7.591 1.337 0.00 0.00 +0.118 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 26 103 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 110 ATOM 110 C LIG 1 5.679 2.939 -7.245 0.00 0.00 +0.032 C BRANCH 110 111 ATOM 111 C LIG 1 6.681 1.769 -7.223 0.00 0.00 +0.003 C BRANCH 111 112 ATOM 112 C LIG 1 6.423 0.724 -6.131 0.00 0.00 +0.015 C BRANCH 112 113 ATOM 113 C LIG 1 7.517 -0.342 -6.107 0.00 0.00 +0.077 C BRANCH 113 114 ATOM 114 N LIG 1 7.273 -1.264 -5.002 0.00 0.00 -0.330 NA ATOM 115 H LIG 1 8.012 -1.965 -4.983 0.00 0.00 +0.118 HD ATOM 116 H LIG 1 6.403 -1.772 -5.168 0.00 0.00 +0.118 HD ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 21 110 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 117 ATOM 117 C LIG 1 1.364 2.978 -4.774 0.00 0.00 +0.069 C BRANCH 117 118 ATOM 118 C LIG 1 1.761 1.854 -5.684 0.00 0.00 -0.020 A ATOM 119 C LIG 1 1.847 1.885 -7.115 0.00 0.00 +0.003 A ATOM 120 C LIG 1 2.298 0.628 -7.534 0.00 0.00 +0.047 A ATOM 121 C LIG 1 2.526 0.319 -8.882 0.00 0.00 +0.026 A ATOM 122 C LIG 1 2.275 1.316 -9.829 0.00 0.00 +0.002 A ATOM 123 C LIG 1 1.811 2.569 -9.443 0.00 0.00 +0.001 A ATOM 124 N LIG 1 2.428 -0.155 -6.409 0.00 0.00 -0.360 N ATOM 125 H LIG 1 2.689 -1.135 -6.403 0.00 0.00 +0.165 HD ATOM 126 C LIG 1 1.598 2.869 -8.092 0.00 0.00 +0.010 A ATOM 127 C LIG 1 2.134 0.587 -5.293 0.00 0.00 +0.087 A ENDBRANCH 117 118 ENDBRANCH 16 117 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 128 ATOM 128 C LIG 1 -1.214 5.705 -3.033 0.00 0.00 +0.032 C BRANCH 128 129 ATOM 129 C LIG 1 -1.483 5.180 -4.445 0.00 0.00 +0.003 C BRANCH 129 130 ATOM 130 C LIG 1 -2.756 5.777 -5.046 0.00 0.00 +0.015 C BRANCH 130 131 ATOM 131 C LIG 1 -3.126 5.164 -6.399 0.00 0.00 +0.077 C BRANCH 131 132 ATOM 132 N LIG 1 -3.500 3.754 -6.299 0.00 0.00 -0.330 NA ATOM 133 H LIG 1 -4.090 3.644 -5.460 0.00 0.00 +0.118 HD ATOM 134 H LIG 1 -2.685 3.200 -6.028 0.00 0.00 +0.118 HD ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 11 128 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 135 ATOM 135 C LIG 1 1.514 5.368 1.673 0.00 0.00 +0.042 C BRANCH 135 136 ATOM 136 C LIG 1 1.431 6.896 1.732 0.00 0.00 +0.071 C BRANCH 136 137 ATOM 137 S LIG 1 3.091 7.641 1.790 0.00 0.00 -0.164 S ATOM 138 C LIG 1 3.484 7.640 0.019 0.00 0.00 +0.084 C ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 6 135 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 140 ATOM 139 C LIG 1 1.087 -1.230 2.302 0.00 0.00 +0.234 C ATOM 140 N LIG 1 1.430 0.038 2.727 0.00 0.00 -0.302 N ATOM 141 H LIG 1 2.364 0.393 2.553 0.00 0.00 +0.150 HD ATOM 142 O LIG 1 -0.091 -1.570 2.225 0.00 0.00 -0.274 OA BRANCH 139 143 ATOM 143 C LIG 1 2.227 -2.228 1.994 0.00 0.00 +0.159 C BRANCH 143 145 ATOM 144 C LIG 1 3.757 -3.590 3.404 0.00 0.00 +0.234 C ATOM 145 N LIG 1 2.738 -2.672 3.307 0.00 0.00 -0.302 N ATOM 146 H LIG 1 3.051 -1.847 3.802 0.00 0.00 +0.150 HD ATOM 147 O LIG 1 4.889 -3.179 3.642 0.00 0.00 -0.274 OA BRANCH 144 148 ATOM 148 C LIG 1 3.436 -5.095 3.289 0.00 0.00 +0.168 C BRANCH 148 150 ATOM 149 C LIG 1 3.570 -6.534 1.151 0.00 0.00 +0.234 C ATOM 150 N LIG 1 4.048 -5.660 2.082 0.00 0.00 -0.302 N ATOM 151 H LIG 1 5.021 -5.407 1.904 0.00 0.00 +0.150 HD ATOM 152 O LIG 1 4.318 -6.862 0.226 0.00 0.00 -0.274 OA BRANCH 149 153 ATOM 153 C LIG 1 2.131 -7.072 1.222 0.00 0.00 +0.159 C BRANCH 153 155 ATOM 154 C LIG 1 0.217 -6.602 -0.281 0.00 0.00 +0.234 C ATOM 155 N LIG 1 1.551 -6.852 -0.116 0.00 0.00 -0.302 N ATOM 156 H LIG 1 2.138 -7.104 -0.906 0.00 0.00 +0.150 HD ATOM 157 O LIG 1 -0.427 -6.049 0.616 0.00 0.00 -0.274 OA BRANCH 154 158 ATOM 158 C LIG 1 -0.445 -7.001 -1.623 0.00 0.00 +0.163 C BRANCH 158 160 ATOM 159 C LIG 1 -1.686 -5.849 -3.406 0.00 0.00 +0.234 C ATOM 160 N LIG 1 -0.549 -5.929 -2.616 0.00 0.00 -0.302 N ATOM 161 H LIG 1 0.283 -5.383 -2.829 0.00 0.00 +0.150 HD ATOM 162 O LIG 1 -2.705 -6.480 -3.104 0.00 0.00 -0.274 OA BRANCH 159 163 ATOM 163 C LIG 1 -1.734 -4.831 -4.572 0.00 0.00 +0.163 C BRANCH 163 165 ATOM 164 C LIG 1 -2.621 -2.540 -4.916 0.00 0.00 +0.234 C ATOM 165 N LIG 1 -2.369 -3.599 -4.072 0.00 0.00 -0.302 N ATOM 166 H LIG 1 -3.101 -3.781 -3.378 0.00 0.00 +0.150 HD ATOM 167 O LIG 1 -1.806 -2.151 -5.755 0.00 0.00 -0.274 OA BRANCH 164 168 ATOM 168 C LIG 1 -4.001 -1.826 -4.767 0.00 0.00 +0.162 C BRANCH 168 169 ATOM 169 N LIG 1 -3.856 -0.493 -5.399 0.00 0.00 -0.302 N ATOM 170 H LIG 1 -2.910 -0.399 -5.767 0.00 0.00 +0.150 HD ATOM 171 C LIG 1 -4.151 0.645 -4.662 0.00 0.00 +0.234 C ATOM 172 O LIG 1 -3.229 1.386 -4.324 0.00 0.00 -0.274 OA BRANCH 171 173 ATOM 173 C LIG 1 -5.673 0.919 -4.458 0.00 0.00 +0.159 C BRANCH 173 174 ATOM 174 N LIG 1 -6.105 1.426 -3.153 0.00 0.00 -0.302 N ATOM 175 H LIG 1 -6.902 0.954 -2.754 0.00 0.00 +0.150 HD ATOM 176 C LIG 1 -5.816 2.683 -2.655 0.00 0.00 +0.234 C ATOM 177 O LIG 1 -5.055 3.480 -3.197 0.00 0.00 -0.274 OA BRANCH 176 178 ATOM 178 C LIG 1 -6.582 3.023 -1.336 0.00 0.00 +0.162 C BRANCH 178 179 ATOM 179 N LIG 1 -5.606 3.524 -0.365 0.00 0.00 -0.302 N ATOM 180 H LIG 1 -4.969 4.223 -0.742 0.00 0.00 +0.150 HD ATOM 181 C LIG 1 -5.511 3.383 0.985 0.00 0.00 +0.234 C ATOM 182 O LIG 1 -4.692 4.119 1.562 0.00 0.00 -0.274 OA BRANCH 181 183 ATOM 183 C LIG 1 -6.257 2.254 1.770 0.00 0.00 +0.159 C BRANCH 183 184 ATOM 184 N LIG 1 -5.755 2.312 3.160 0.00 0.00 -0.303 N ATOM 185 H LIG 1 -4.733 2.311 3.248 0.00 0.00 +0.149 HD ATOM 186 C LIG 1 -6.272 3.193 4.101 0.00 0.00 +0.230 C ATOM 187 O LIG 1 -7.411 3.641 4.074 0.00 0.00 -0.274 OA BRANCH 186 188 ATOM 188 C LIG 1 -5.278 3.506 5.255 0.00 0.00 +0.138 C BRANCH 188 189 ATOM 189 N LIG 1 -3.881 3.436 4.735 0.00 0.00 -0.320 NA ATOM 190 H LIG 1 -3.814 4.141 3.993 0.00 0.00 +0.119 HD ATOM 191 H LIG 1 -3.263 3.788 5.472 0.00 0.00 +0.119 HD ENDBRANCH 188 189 BRANCH 188 192 ATOM 192 C LIG 1 -5.574 4.887 5.870 0.00 0.00 +0.029 C BRANCH 192 193 ATOM 193 C LIG 1 -5.010 5.082 7.287 0.00 0.00 +0.023 C BRANCH 193 194 ATOM 194 C LIG 1 -5.882 4.387 8.334 0.00 0.00 +0.115 C BRANCH 194 195 ATOM 195 N LIG 1 -5.337 4.589 9.666 0.00 0.00 -0.356 N ATOM 196 H LIG 1 -4.345 4.426 9.749 0.00 0.00 +0.162 HD BRANCH 195 197 ATOM 197 C LIG 1 -6.105 4.360 10.755 0.00 0.00 +0.188 C ATOM 198 N LIG 1 -7.390 4.331 10.731 0.00 0.00 -0.269 NA ATOM 199 H LIG 1 -7.754 4.177 11.666 0.00 0.00 +0.190 HD BRANCH 197 200 ATOM 200 N LIG 1 -5.402 4.190 11.890 0.00 0.00 -0.370 N ATOM 201 H LIG 1 -4.447 3.872 11.796 0.00 0.00 +0.159 HD ATOM 202 H LIG 1 -5.897 3.756 12.655 0.00 0.00 +0.159 HD ENDBRANCH 197 200 ENDBRANCH 195 197 ENDBRANCH 194 195 ENDBRANCH 193 194 ENDBRANCH 192 193 ENDBRANCH 188 192 ENDBRANCH 186 188 ENDBRANCH 183 184 BRANCH 183 203 ATOM 203 C LIG 1 -7.782 2.165 1.662 0.00 0.00 +0.041 C BRANCH 203 204 ATOM 204 C LIG 1 -8.323 0.902 2.332 0.00 0.00 +0.098 C BRANCH 204 205 ATOM 205 C LIG 1 -9.767 0.633 1.964 0.00 0.00 +0.211 C ATOM 206 O LIG 1 -10.429 1.284 1.166 0.00 0.00 -0.276 OA ATOM 207 N LIG 1 -10.290 -0.472 2.573 0.00 0.00 -0.329 N ATOM 208 H LIG 1 -9.817 -0.948 3.331 0.00 0.00 +0.145 HD ATOM 209 H LIG 1 -11.268 -0.688 2.416 0.00 0.00 +0.145 HD ENDBRANCH 204 205 ENDBRANCH 203 204 ENDBRANCH 183 203 ENDBRANCH 181 183 ENDBRANCH 178 179 BRANCH 178 210 ATOM 210 C LIG 1 -7.688 4.083 -1.650 0.00 0.00 +0.015 C ATOM 211 C LIG 1 -8.890 3.404 -2.312 0.00 0.00 +0.010 C BRANCH 210 212 ATOM 212 C LIG 1 -8.183 4.903 -0.430 0.00 0.00 +0.002 C ATOM 213 C LIG 1 -8.728 6.266 -0.830 0.00 0.00 +0.004 C ENDBRANCH 210 212 ENDBRANCH 178 210 ENDBRANCH 176 178 ENDBRANCH 173 174 BRANCH 173 214 ATOM 214 C LIG 1 -6.209 1.755 -5.644 0.00 0.00 +0.032 C BRANCH 214 215 ATOM 215 C LIG 1 -7.668 1.439 -5.979 0.00 0.00 +0.003 C BRANCH 215 216 ATOM 216 C LIG 1 -8.219 2.201 -7.189 0.00 0.00 +0.015 C BRANCH 216 217 ATOM 217 C LIG 1 -8.298 3.721 -7.024 0.00 0.00 +0.077 C BRANCH 217 218 ATOM 218 N LIG 1 -7.127 4.421 -7.536 0.00 0.00 -0.330 NA ATOM 219 H LIG 1 -6.276 4.111 -7.067 0.00 0.00 +0.118 HD ATOM 220 H LIG 1 -6.994 4.189 -8.520 0.00 0.00 +0.118 HD ENDBRANCH 217 218 ENDBRANCH 216 217 ENDBRANCH 215 216 ENDBRANCH 214 215 ENDBRANCH 173 214 ENDBRANCH 171 173 ENDBRANCH 168 169 BRANCH 168 221 ATOM 221 C LIG 1 -5.179 -2.612 -5.397 0.00 0.00 +0.015 C ATOM 222 C LIG 1 -4.863 -3.090 -6.820 0.00 0.00 +0.010 C BRANCH 221 224 ATOM 223 C LIG 1 -6.992 -4.334 -4.868 0.00 0.00 +0.004 C ATOM 224 C LIG 1 -5.638 -3.760 -4.480 0.00 0.00 +0.002 C ENDBRANCH 221 224 ENDBRANCH 168 221 ENDBRANCH 164 168 ENDBRANCH 163 165 BRANCH 163 225 ATOM 225 C LIG 1 -0.419 -4.711 -5.362 0.00 0.00 +0.069 C BRANCH 225 226 ATOM 226 C LIG 1 -0.502 -5.301 -6.748 0.00 0.00 -0.020 A ATOM 227 C LIG 1 -0.228 -4.622 -7.986 0.00 0.00 +0.003 A ATOM 228 C LIG 1 -0.400 -5.550 -9.018 0.00 0.00 +0.047 A ATOM 229 C LIG 1 -0.201 -5.229 -10.368 0.00 0.00 +0.026 A ATOM 230 C LIG 1 0.190 -3.921 -10.673 0.00 0.00 +0.002 A ATOM 231 C LIG 1 0.345 -2.968 -9.669 0.00 0.00 +0.001 A ATOM 232 N LIG 1 -0.803 -6.730 -8.444 0.00 0.00 -0.360 N ATOM 233 H LIG 1 -1.026 -7.574 -8.959 0.00 0.00 +0.165 HD ATOM 234 C LIG 1 0.154 -3.310 -8.325 0.00 0.00 +0.010 A ATOM 235 C LIG 1 -0.882 -6.593 -7.085 0.00 0.00 +0.087 A ENDBRANCH 225 226 ENDBRANCH 163 225 ENDBRANCH 159 163 ENDBRANCH 158 160 BRANCH 158 236 ATOM 236 C LIG 1 0.010 -8.372 -2.188 0.00 0.00 +0.067 C BRANCH 236 237 ATOM 237 C LIG 1 1.291 -8.415 -2.996 0.00 0.00 -0.045 A ATOM 238 C LIG 1 2.476 -8.950 -2.466 0.00 0.00 +0.004 A ATOM 239 C LIG 1 3.645 -8.983 -3.227 0.00 0.00 +0.000 A ATOM 240 C LIG 1 3.650 -8.481 -4.528 0.00 0.00 +0.000 A ATOM 241 C LIG 1 2.469 -7.991 -5.084 0.00 0.00 +0.000 A ATOM 242 C LIG 1 1.306 -7.961 -4.318 0.00 0.00 +0.004 A ENDBRANCH 236 237 ENDBRANCH 158 236 ENDBRANCH 154 158 ENDBRANCH 153 155 BRANCH 153 243 ATOM 243 C LIG 1 2.119 -8.589 1.522 0.00 0.00 +0.041 C BRANCH 243 244 ATOM 244 C LIG 1 2.071 -8.936 3.006 0.00 0.00 +0.098 C BRANCH 244 245 ATOM 245 C LIG 1 3.319 -9.554 3.610 0.00 0.00 +0.211 C ATOM 246 O LIG 1 3.272 -10.330 4.560 0.00 0.00 -0.276 OA ATOM 247 N LIG 1 4.520 -9.171 3.113 0.00 0.00 -0.329 N ATOM 248 H LIG 1 5.318 -9.489 3.656 0.00 0.00 +0.145 HD ATOM 249 H LIG 1 4.681 -8.240 2.755 0.00 0.00 +0.145 HD ENDBRANCH 244 245 ENDBRANCH 243 244 ENDBRANCH 153 243 ENDBRANCH 149 153 ENDBRANCH 148 150 BRANCH 148 250 ATOM 250 C LIG 1 3.946 -5.771 4.566 0.00 0.00 +0.127 C BRANCH 250 251 ATOM 251 C LIG 1 5.449 -6.006 4.549 0.00 0.00 +0.213 C ATOM 252 O LIG 1 5.956 -6.994 4.032 0.00 0.00 -0.276 OA ATOM 253 N LIG 1 6.228 -5.012 5.055 0.00 0.00 -0.329 N ATOM 254 H LIG 1 5.882 -4.061 4.946 0.00 0.00 +0.145 HD ATOM 255 H LIG 1 7.222 -5.085 4.888 0.00 0.00 +0.145 HD ENDBRANCH 250 251 ENDBRANCH 148 250 ENDBRANCH 144 148 ENDBRANCH 143 145 BRANCH 143 256 ATOM 256 C LIG 1 1.688 -3.388 1.139 0.00 0.00 +0.033 C BRANCH 256 257 ATOM 257 C LIG 1 1.270 -3.035 -0.288 0.00 0.00 +0.023 C BRANCH 257 258 ATOM 258 C LIG 1 2.383 -3.293 -1.317 0.00 0.00 +0.115 C BRANCH 258 259 ATOM 259 N LIG 1 1.827 -3.239 -2.666 0.00 0.00 -0.356 N ATOM 260 H LIG 1 1.052 -2.593 -2.756 0.00 0.00 +0.162 HD BRANCH 259 261 ATOM 261 C LIG 1 2.619 -3.247 -3.766 0.00 0.00 +0.188 C ATOM 262 N LIG 1 2.311 -2.661 -4.858 0.00 0.00 -0.269 NA ATOM 263 H LIG 1 1.385 -2.224 -4.788 0.00 0.00 +0.190 HD BRANCH 261 264 ATOM 264 N LIG 1 3.791 -3.899 -3.670 0.00 0.00 -0.370 N ATOM 265 H LIG 1 4.231 -3.956 -4.582 0.00 0.00 +0.159 HD ATOM 266 H LIG 1 3.704 -4.836 -3.283 0.00 0.00 +0.159 HD ENDBRANCH 261 264 ENDBRANCH 259 261 ENDBRANCH 258 259 ENDBRANCH 257 258 ENDBRANCH 256 257 ENDBRANCH 143 256 ENDBRANCH 139 143 ENDBRANCH 1 140 BRANCH 1 267 ATOM 267 C LIG 1 -0.351 1.172 4.105 0.00 0.00 +0.033 C BRANCH 267 268 ATOM 268 C LIG 1 0.407 1.970 5.157 0.00 0.00 +0.023 C BRANCH 268 269 ATOM 269 C LIG 1 -0.377 2.096 6.462 0.00 0.00 +0.115 C BRANCH 269 270 ATOM 270 N LIG 1 -0.013 3.322 7.125 0.00 0.00 -0.356 N ATOM 271 H LIG 1 0.691 3.236 7.861 0.00 0.00 +0.162 HD BRANCH 270 272 ATOM 272 C LIG 1 -0.506 4.563 6.994 0.00 0.00 +0.188 C ATOM 273 N LIG 1 -0.134 5.494 7.797 0.00 0.00 -0.269 NA ATOM 274 H LIG 1 -0.622 6.363 7.580 0.00 0.00 +0.190 HD BRANCH 272 275 ATOM 275 N LIG 1 -1.339 4.796 5.953 0.00 0.00 -0.370 N ATOM 276 H LIG 1 -1.257 5.749 5.624 0.00 0.00 +0.159 HD ATOM 277 H LIG 1 -1.129 4.174 5.181 0.00 0.00 +0.159 HD ENDBRANCH 272 275 ENDBRANCH 270 272 ENDBRANCH 269 270 ENDBRANCH 268 269 ENDBRANCH 267 268 ENDBRANCH 1 267 TORSDOF 106