REMARK Name = BDB060280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.360 4.988 1.519 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.742 6.037 0.454 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.083 6.071 -0.741 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.344 6.884 -1.290 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.661 6.837 0.650 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.172 5.378 -1.040 0.00 0.00 +0.160 C BRANCH 6 7 ATOM 7 C LIG 1 -0.919 3.906 -1.418 0.00 0.00 +0.234 C ATOM 8 N LIG 1 0.314 3.618 -1.958 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.058 4.304 -1.843 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.802 3.051 -1.322 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 0.626 2.278 -2.451 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 1.024 1.328 -1.283 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -0.056 0.995 -0.487 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.928 1.478 -0.713 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.172 0.937 -1.076 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -0.277 -0.316 0.144 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 C LIG 1 -1.081 -0.144 1.450 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -0.435 0.483 2.501 0.00 0.00 -0.302 N ATOM 19 H LIG 1 0.327 1.137 2.283 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 -2.227 -0.590 1.540 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -1.062 0.507 3.832 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -0.447 1.571 4.774 0.00 0.00 +0.234 C ATOM 23 N LIG 1 0.921 1.537 4.927 0.00 0.00 -0.302 N ATOM 24 H LIG 1 1.403 0.696 4.619 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.151 2.342 5.422 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 1.653 2.435 5.832 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 1.474 2.100 7.335 0.00 0.00 +0.234 C ATOM 28 N LIG 1 1.276 0.768 7.614 0.00 0.00 -0.302 N ATOM 29 H LIG 1 1.150 0.139 6.822 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 1.629 2.927 8.234 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 0.933 0.304 8.963 0.00 0.00 +0.161 C ATOM 32 C LIG 1 1.194 -1.215 9.085 0.00 0.00 +0.234 C ATOM 33 O LIG 1 0.371 -1.984 9.587 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 2.392 -1.763 8.734 0.00 0.00 -0.302 N ATOM 35 H LIG 1 2.404 -2.774 8.866 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.459 -1.232 7.882 0.00 0.00 +0.170 C ATOM 37 C LIG 1 3.094 -1.624 6.417 0.00 0.00 +0.237 C ATOM 38 O LIG 1 2.273 -0.992 5.748 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 3.612 -2.834 5.976 0.00 0.00 -0.286 N ATOM 40 C LIG 1 2.675 -3.970 5.796 0.00 0.00 +0.165 C ATOM 41 C LIG 1 3.358 -4.887 4.770 0.00 0.00 +0.070 C ATOM 42 C LIG 1 4.670 -4.207 4.431 0.00 0.00 +0.186 C ATOM 43 F LIG 1 5.631 -4.692 5.274 0.00 0.00 -0.244 F ATOM 44 C LIG 1 2.376 -4.696 7.124 0.00 0.00 +0.234 C ATOM 45 O LIG 1 2.945 -4.387 8.176 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 1.456 -5.694 7.195 0.00 0.00 -0.302 N ATOM 47 H LIG 1 1.305 -6.030 8.148 0.00 0.00 +0.150 HD ATOM 48 C LIG 1 0.525 -6.273 6.214 0.00 0.00 +0.159 C ATOM 49 C LIG 1 -0.654 -6.867 7.011 0.00 0.00 +0.234 C ATOM 50 O LIG 1 -0.484 -7.231 8.181 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -1.857 -7.112 6.427 0.00 0.00 -0.300 N ATOM 52 H LIG 1 -2.508 -7.534 7.091 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -2.510 -6.511 5.234 0.00 0.00 +0.187 C ATOM 54 C LIG 1 -4.025 -6.699 5.494 0.00 0.00 +0.236 C ATOM 55 O LIG 1 -4.443 -7.671 6.131 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -4.952 -5.844 4.983 0.00 0.00 -0.305 N ATOM 57 H LIG 1 -5.899 -6.134 5.187 0.00 0.00 +0.149 HD ATOM 58 C LIG 1 -4.768 -4.575 4.306 0.00 0.00 +0.200 C ATOM 59 C LIG 1 -4.817 -3.296 5.152 0.00 0.00 +0.231 C ATOM 60 O LIG 1 -4.260 -2.278 4.738 0.00 0.00 -0.274 OA ATOM 61 N LIG 1 -5.525 -3.191 6.312 0.00 0.00 -0.303 N ATOM 62 H LIG 1 -5.458 -2.231 6.636 0.00 0.00 +0.149 HD ATOM 63 C LIG 1 -6.752 -3.883 6.689 0.00 0.00 +0.159 C ATOM 64 C LIG 1 -7.816 -2.858 7.129 0.00 0.00 +0.234 C ATOM 65 O LIG 1 -9.015 -3.127 6.987 0.00 0.00 -0.274 OA ATOM 66 N LIG 1 -7.468 -1.692 7.765 0.00 0.00 -0.302 N ATOM 67 H LIG 1 -8.322 -1.179 7.979 0.00 0.00 +0.150 HD ATOM 68 C LIG 1 -6.524 -1.613 8.906 0.00 0.00 +0.164 C ATOM 69 C LIG 1 -5.824 -0.246 8.969 0.00 0.00 +0.090 C ATOM 70 C LIG 1 -4.543 -0.272 9.727 0.00 0.00 +0.085 A ATOM 71 N LIG 1 -4.192 -1.320 10.539 0.00 0.00 -0.134 NA ATOM 72 N LIG 1 -2.977 -1.101 11.014 0.00 0.00 -0.065 NA ATOM 73 N LIG 1 -2.539 0.059 10.496 0.00 0.00 -0.251 N ATOM 74 C LIG 1 -1.131 0.427 10.591 0.00 0.00 +0.147 C ATOM 75 C LIG 1 -3.515 0.645 9.732 0.00 0.00 +0.133 A ATOM 76 C LIG 1 4.420 -2.759 4.773 0.00 0.00 +0.145 C ATOM 77 C LIG 1 -0.545 0.666 9.196 0.00 0.00 +0.055 C BRANCH 68 78 ATOM 78 C LIG 1 -7.380 -1.793 10.172 0.00 0.00 +0.231 C ATOM 79 O LIG 1 -8.555 -1.429 10.222 0.00 0.00 -0.274 OA ATOM 80 N LIG 1 -6.769 -2.345 11.249 0.00 0.00 -0.328 N ATOM 81 H LIG 1 -5.753 -2.377 11.322 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 -7.294 -2.406 12.109 0.00 0.00 +0.145 HD ENDBRANCH 68 78 BRANCH 53 83 ATOM 83 C LIG 1 -2.074 -7.239 3.935 0.00 0.00 +0.141 C ATOM 84 C LIG 1 -3.047 -7.196 2.758 0.00 0.00 +0.040 C BRANCH 83 85 ATOM 85 O LIG 1 -0.848 -6.651 3.452 0.00 0.00 -0.390 OA ATOM 86 H LIG 1 -0.428 -7.340 2.901 0.00 0.00 +0.210 HD ENDBRANCH 83 85 ENDBRANCH 53 83 BRANCH 63 87 ATOM 87 C LIG 1 -6.537 -4.940 7.771 0.00 0.00 +0.043 C BRANCH 87 88 ATOM 88 C LIG 1 -7.741 -5.890 7.904 0.00 0.00 +0.123 C BRANCH 88 89 ATOM 89 C LIG 1 -8.518 -5.655 9.172 0.00 0.00 +0.305 C ATOM 90 O LIG 1 -8.275 -6.230 10.224 0.00 0.00 -0.251 OA BRANCH 89 91 ATOM 91 O LIG 1 -9.492 -4.734 9.066 0.00 0.00 -0.481 OA ATOM 92 H LIG 1 -9.591 -4.269 8.202 0.00 0.00 +0.295 HD ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 63 87 BRANCH 36 93 ATOM 93 C LIG 1 4.836 -1.741 8.308 0.00 0.00 +0.152 C BRANCH 93 94 ATOM 94 C LIG 1 5.300 -1.062 9.562 0.00 0.00 +0.307 C ATOM 95 O LIG 1 4.949 0.049 9.930 0.00 0.00 -0.251 OA BRANCH 94 96 ATOM 96 O LIG 1 6.210 -1.794 10.249 0.00 0.00 -0.481 OA ATOM 97 H LIG 1 6.395 -2.676 9.878 0.00 0.00 +0.295 HD ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 36 93 BRANCH 48 98 ATOM 98 C LIG 1 1.171 -7.412 5.413 0.00 0.00 +0.043 C BRANCH 98 99 ATOM 99 C LIG 1 2.137 -8.310 6.195 0.00 0.00 +0.123 C BRANCH 99 100 ATOM 100 C LIG 1 2.565 -9.479 5.344 0.00 0.00 +0.305 C ATOM 101 O LIG 1 2.180 -9.699 4.207 0.00 0.00 -0.251 OA BRANCH 100 102 ATOM 102 O LIG 1 3.424 -10.296 5.986 0.00 0.00 -0.481 OA ATOM 103 H LIG 1 3.643 -10.008 6.897 0.00 0.00 +0.295 HD ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 48 98 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 104 ATOM 104 C LIG 1 1.355 3.933 5.610 0.00 0.00 +0.032 C BRANCH 104 105 ATOM 105 C LIG 1 2.596 4.807 5.858 0.00 0.00 +0.003 C BRANCH 105 106 ATOM 106 C LIG 1 2.284 6.181 6.449 0.00 0.00 +0.015 C BRANCH 106 107 ATOM 107 C LIG 1 1.394 7.044 5.560 0.00 0.00 +0.077 C BRANCH 107 108 ATOM 108 N LIG 1 1.189 8.363 6.157 0.00 0.00 -0.330 NA ATOM 109 H LIG 1 0.578 8.916 5.559 0.00 0.00 +0.118 HD ATOM 110 H LIG 1 0.698 8.252 7.046 0.00 0.00 +0.118 HD ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 26 104 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 111 ATOM 111 C LIG 1 -0.962 -0.907 4.448 0.00 0.00 +0.032 C BRANCH 111 112 ATOM 112 C LIG 1 -1.572 -1.029 5.839 0.00 0.00 +0.003 C BRANCH 112 113 ATOM 113 C LIG 1 -1.453 -2.463 6.362 0.00 0.00 +0.015 C BRANCH 113 114 ATOM 114 C LIG 1 -2.243 -2.656 7.653 0.00 0.00 +0.077 C BRANCH 114 115 ATOM 115 N LIG 1 -2.196 -4.059 8.077 0.00 0.00 -0.330 NA ATOM 116 H LIG 1 -2.774 -4.142 8.920 0.00 0.00 +0.118 HD ATOM 117 H LIG 1 -1.252 -4.239 8.430 0.00 0.00 +0.118 HD ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 21 111 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 118 ATOM 118 C LIG 1 0.949 -1.217 0.381 0.00 0.00 +0.069 C BRANCH 118 119 ATOM 119 C LIG 1 0.570 -2.635 0.700 0.00 0.00 -0.020 A ATOM 120 C LIG 1 0.208 -3.656 -0.243 0.00 0.00 +0.003 A ATOM 121 C LIG 1 -0.089 -4.807 0.484 0.00 0.00 +0.047 A ATOM 122 C LIG 1 -0.461 -6.013 -0.122 0.00 0.00 +0.026 A ATOM 123 C LIG 1 -0.520 -6.051 -1.513 0.00 0.00 +0.002 A ATOM 124 C LIG 1 -0.230 -4.924 -2.271 0.00 0.00 +0.001 A ATOM 125 N LIG 1 0.054 -4.492 1.819 0.00 0.00 -0.360 N ATOM 126 H LIG 1 -0.130 -5.136 2.581 0.00 0.00 +0.165 HD ATOM 127 C LIG 1 0.120 -3.713 -1.651 0.00 0.00 +0.010 A ATOM 128 C LIG 1 0.507 -3.208 1.952 0.00 0.00 +0.087 A ENDBRANCH 118 119 ENDBRANCH 16 118 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 129 ATOM 129 C LIG 1 1.690 2.323 -3.562 0.00 0.00 +0.032 C BRANCH 129 130 ATOM 130 C LIG 1 1.320 1.340 -4.682 0.00 0.00 +0.003 C BRANCH 130 131 ATOM 131 C LIG 1 2.325 1.351 -5.832 0.00 0.00 +0.015 C BRANCH 131 132 ATOM 132 C LIG 1 1.753 0.608 -7.039 0.00 0.00 +0.077 C BRANCH 132 133 ATOM 133 N LIG 1 2.752 0.538 -8.100 0.00 0.00 -0.330 NA ATOM 134 H LIG 1 2.305 0.198 -8.952 0.00 0.00 +0.118 HD ATOM 135 H LIG 1 3.024 1.503 -8.340 0.00 0.00 +0.118 HD ENDBRANCH 132 133 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 11 129 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 136 ATOM 136 C LIG 1 -1.916 6.076 -2.189 0.00 0.00 +0.042 C BRANCH 136 137 ATOM 137 C LIG 1 -3.393 5.677 -2.307 0.00 0.00 +0.071 C BRANCH 137 138 ATOM 138 S LIG 1 -4.334 6.195 -0.837 0.00 0.00 -0.164 S ATOM 139 C LIG 1 -5.909 5.389 -1.210 0.00 0.00 +0.084 C ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 6 136 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 141 ATOM 140 C LIG 1 2.182 3.390 1.761 0.00 0.00 +0.234 C ATOM 141 N LIG 1 1.639 4.609 2.125 0.00 0.00 -0.302 N ATOM 142 H LIG 1 2.280 5.397 2.197 0.00 0.00 +0.150 HD ATOM 143 O LIG 1 1.498 2.365 1.706 0.00 0.00 -0.274 OA BRANCH 140 144 ATOM 144 C LIG 1 3.688 3.400 1.431 0.00 0.00 +0.159 C BRANCH 144 146 ATOM 145 C LIG 1 5.399 1.811 0.677 0.00 0.00 +0.234 C ATOM 146 N LIG 1 4.061 2.107 0.842 0.00 0.00 -0.302 N ATOM 147 H LIG 1 3.362 1.655 0.252 0.00 0.00 +0.150 HD ATOM 148 O LIG 1 6.277 2.423 1.287 0.00 0.00 -0.274 OA BRANCH 145 149 ATOM 149 C LIG 1 5.753 0.859 -0.472 0.00 0.00 +0.168 C BRANCH 149 151 ATOM 150 C LIG 1 5.267 -1.345 -1.370 0.00 0.00 +0.234 C ATOM 151 N LIG 1 4.821 -0.254 -0.657 0.00 0.00 -0.302 N ATOM 152 H LIG 1 3.820 -0.040 -0.723 0.00 0.00 +0.150 HD ATOM 153 O LIG 1 6.429 -1.435 -1.771 0.00 0.00 -0.274 OA BRANCH 150 154 ATOM 154 C LIG 1 4.239 -2.468 -1.607 0.00 0.00 +0.159 C BRANCH 154 156 ATOM 155 C LIG 1 3.712 -2.551 -4.013 0.00 0.00 +0.234 C ATOM 156 N LIG 1 4.482 -2.979 -2.949 0.00 0.00 -0.302 N ATOM 157 H LIG 1 5.425 -3.314 -3.150 0.00 0.00 +0.150 HD ATOM 158 O LIG 1 2.721 -1.832 -3.877 0.00 0.00 -0.274 OA BRANCH 155 159 ATOM 159 C LIG 1 4.238 -2.972 -5.397 0.00 0.00 +0.163 C BRANCH 159 161 ATOM 160 C LIG 1 2.369 -4.242 -6.384 0.00 0.00 +0.234 C ATOM 161 N LIG 1 3.110 -3.087 -6.311 0.00 0.00 -0.302 N ATOM 162 H LIG 1 2.722 -2.230 -6.681 0.00 0.00 +0.150 HD ATOM 163 O LIG 1 2.572 -5.182 -5.615 0.00 0.00 -0.274 OA BRANCH 160 164 ATOM 164 C LIG 1 1.167 -4.230 -7.337 0.00 0.00 +0.163 C BRANCH 164 166 ATOM 165 C LIG 1 -1.237 -4.332 -6.727 0.00 0.00 +0.234 C ATOM 166 N LIG 1 0.013 -3.782 -6.556 0.00 0.00 -0.302 N ATOM 167 H LIG 1 0.127 -3.019 -5.893 0.00 0.00 +0.150 HD ATOM 168 O LIG 1 -1.490 -5.126 -7.628 0.00 0.00 -0.274 OA BRANCH 165 169 ATOM 169 C LIG 1 -2.312 -3.748 -5.789 0.00 0.00 +0.162 C BRANCH 169 170 ATOM 170 N LIG 1 -3.043 -2.730 -6.538 0.00 0.00 -0.302 N ATOM 171 H LIG 1 -3.575 -3.062 -7.331 0.00 0.00 +0.150 HD ATOM 172 C LIG 1 -2.550 -1.442 -6.611 0.00 0.00 +0.234 C ATOM 173 O LIG 1 -1.549 -1.074 -5.997 0.00 0.00 -0.274 OA BRANCH 172 174 ATOM 174 C LIG 1 -3.385 -0.502 -7.493 0.00 0.00 +0.159 C BRANCH 174 175 ATOM 175 N LIG 1 -3.622 0.696 -6.702 0.00 0.00 -0.302 N ATOM 176 H LIG 1 -2.853 1.046 -6.134 0.00 0.00 +0.150 HD ATOM 177 C LIG 1 -4.684 1.541 -6.950 0.00 0.00 +0.234 C ATOM 178 O LIG 1 -5.479 1.360 -7.872 0.00 0.00 -0.274 OA BRANCH 177 179 ATOM 179 C LIG 1 -4.696 2.800 -6.053 0.00 0.00 +0.162 C BRANCH 179 180 ATOM 180 N LIG 1 -3.819 3.772 -6.716 0.00 0.00 -0.302 N ATOM 181 H LIG 1 -4.180 4.184 -7.567 0.00 0.00 +0.150 HD ATOM 182 C LIG 1 -2.441 3.675 -6.587 0.00 0.00 +0.234 C ATOM 183 O LIG 1 -1.906 2.757 -5.979 0.00 0.00 -0.274 OA BRANCH 182 184 ATOM 184 C LIG 1 -1.673 4.771 -7.370 0.00 0.00 +0.159 C BRANCH 184 185 ATOM 185 N LIG 1 -2.217 6.050 -6.858 0.00 0.00 -0.303 N ATOM 186 H LIG 1 -3.233 6.016 -6.876 0.00 0.00 +0.149 HD ATOM 187 C LIG 1 -1.878 7.292 -7.308 0.00 0.00 +0.230 C ATOM 188 O LIG 1 -2.761 7.985 -7.827 0.00 0.00 -0.274 OA BRANCH 187 189 ATOM 189 C LIG 1 -0.458 7.839 -7.014 0.00 0.00 +0.138 C BRANCH 189 190 ATOM 190 N LIG 1 -0.312 9.180 -7.605 0.00 0.00 -0.320 NA ATOM 191 H LIG 1 -1.150 9.374 -8.170 0.00 0.00 +0.119 HD ATOM 192 H LIG 1 -0.329 9.894 -6.876 0.00 0.00 +0.119 HD ENDBRANCH 189 190 BRANCH 189 193 ATOM 193 C LIG 1 -0.236 7.828 -5.500 0.00 0.00 +0.029 C BRANCH 193 194 ATOM 194 C LIG 1 1.170 8.242 -5.055 0.00 0.00 +0.023 C BRANCH 194 195 ATOM 195 C LIG 1 1.327 7.940 -3.566 0.00 0.00 +0.115 C BRANCH 195 196 ATOM 196 N LIG 1 2.542 8.490 -3.016 0.00 0.00 -0.356 N ATOM 197 H LIG 1 3.411 7.986 -3.210 0.00 0.00 +0.162 HD BRANCH 196 198 ATOM 198 C LIG 1 2.703 9.812 -2.807 0.00 0.00 +0.188 C ATOM 199 N LIG 1 1.756 10.676 -2.814 0.00 0.00 -0.269 NA ATOM 200 H LIG 1 2.164 11.597 -2.630 0.00 0.00 +0.190 HD BRANCH 198 201 ATOM 201 N LIG 1 3.993 10.125 -2.553 0.00 0.00 -0.370 N ATOM 202 H LIG 1 4.153 10.962 -2.013 0.00 0.00 +0.159 HD ATOM 203 H LIG 1 4.528 9.333 -2.195 0.00 0.00 +0.159 HD ENDBRANCH 198 201 ENDBRANCH 196 198 ENDBRANCH 195 196 ENDBRANCH 194 195 ENDBRANCH 193 194 ENDBRANCH 189 193 ENDBRANCH 187 189 ENDBRANCH 184 185 BRANCH 184 204 ATOM 204 C LIG 1 -0.153 4.569 -7.293 0.00 0.00 +0.041 C BRANCH 204 205 ATOM 205 C LIG 1 0.502 4.710 -8.672 0.00 0.00 +0.098 C BRANCH 205 206 ATOM 206 C LIG 1 2.002 4.609 -8.560 0.00 0.00 +0.211 C ATOM 207 O LIG 1 2.615 3.553 -8.682 0.00 0.00 -0.276 OA ATOM 208 N LIG 1 2.647 5.773 -8.267 0.00 0.00 -0.329 N ATOM 209 H LIG 1 2.264 6.651 -8.588 0.00 0.00 +0.145 HD ATOM 210 H LIG 1 3.659 5.708 -8.270 0.00 0.00 +0.145 HD ENDBRANCH 205 206 ENDBRANCH 204 205 ENDBRANCH 184 204 ENDBRANCH 182 184 ENDBRANCH 179 180 BRANCH 179 211 ATOM 211 C LIG 1 -6.127 3.368 -5.877 0.00 0.00 +0.015 C ATOM 212 C LIG 1 -7.005 2.354 -5.127 0.00 0.00 +0.010 C BRANCH 211 213 ATOM 213 C LIG 1 -6.101 4.728 -5.135 0.00 0.00 +0.002 C ATOM 214 C LIG 1 -7.459 5.410 -5.049 0.00 0.00 +0.004 C ENDBRANCH 211 213 ENDBRANCH 179 211 ENDBRANCH 177 179 ENDBRANCH 174 175 BRANCH 174 215 ATOM 215 C LIG 1 -2.639 -0.160 -8.794 0.00 0.00 +0.032 C BRANCH 215 216 ATOM 216 C LIG 1 -2.586 -1.301 -9.815 0.00 0.00 +0.003 C BRANCH 216 217 ATOM 217 C LIG 1 -3.947 -1.792 -10.326 0.00 0.00 +0.015 C BRANCH 217 218 ATOM 218 C LIG 1 -4.840 -0.729 -10.973 0.00 0.00 +0.077 C BRANCH 218 219 ATOM 219 N LIG 1 -4.250 -0.198 -12.198 0.00 0.00 -0.330 NA ATOM 220 H LIG 1 -3.397 0.317 -11.986 0.00 0.00 +0.118 HD ATOM 221 H LIG 1 -4.895 0.473 -12.618 0.00 0.00 +0.118 HD ENDBRANCH 218 219 ENDBRANCH 217 218 ENDBRANCH 216 217 ENDBRANCH 215 216 ENDBRANCH 174 215 ENDBRANCH 172 174 ENDBRANCH 169 170 BRANCH 169 222 ATOM 222 C LIG 1 -3.242 -4.846 -5.202 0.00 0.00 +0.015 C ATOM 223 C LIG 1 -3.924 -4.306 -3.932 0.00 0.00 +0.010 C BRANCH 222 225 ATOM 224 C LIG 1 -4.961 -6.670 -5.733 0.00 0.00 +0.004 C ATOM 225 C LIG 1 -4.300 -5.379 -6.197 0.00 0.00 +0.002 C ENDBRANCH 222 225 ENDBRANCH 169 222 ENDBRANCH 165 169 ENDBRANCH 164 166 BRANCH 164 226 ATOM 226 C LIG 1 1.327 -3.410 -8.631 0.00 0.00 +0.069 C BRANCH 226 227 ATOM 227 C LIG 1 2.548 -3.759 -9.430 0.00 0.00 -0.020 A ATOM 228 C LIG 1 2.834 -5.001 -10.083 0.00 0.00 +0.003 A ATOM 229 C LIG 1 4.089 -4.885 -10.678 0.00 0.00 +0.047 A ATOM 230 C LIG 1 4.689 -5.928 -11.390 0.00 0.00 +0.026 A ATOM 231 C LIG 1 3.989 -7.130 -11.495 0.00 0.00 +0.002 A ATOM 232 C LIG 1 2.733 -7.277 -10.921 0.00 0.00 +0.001 A ATOM 233 N LIG 1 4.549 -3.618 -10.411 0.00 0.00 -0.360 N ATOM 234 H LIG 1 5.426 -3.259 -10.750 0.00 0.00 +0.165 HD ATOM 235 C LIG 1 2.137 -6.219 -10.219 0.00 0.00 +0.010 A ATOM 236 C LIG 1 3.628 -2.929 -9.668 0.00 0.00 +0.087 A ENDBRANCH 226 227 ENDBRANCH 164 226 ENDBRANCH 160 164 ENDBRANCH 159 161 BRANCH 159 237 ATOM 237 C LIG 1 5.233 -1.912 -5.899 0.00 0.00 +0.067 C BRANCH 237 238 ATOM 238 C LIG 1 6.654 -2.428 -5.910 0.00 0.00 -0.045 A ATOM 239 C LIG 1 7.575 -2.000 -4.947 0.00 0.00 +0.004 A ATOM 240 C LIG 1 8.881 -2.486 -4.965 0.00 0.00 +0.000 A ATOM 241 C LIG 1 9.281 -3.390 -5.947 0.00 0.00 +0.000 A ATOM 242 C LIG 1 8.369 -3.818 -6.910 0.00 0.00 +0.000 A ATOM 243 C LIG 1 7.059 -3.343 -6.892 0.00 0.00 +0.004 A ENDBRANCH 237 238 ENDBRANCH 159 237 ENDBRANCH 155 159 ENDBRANCH 154 156 BRANCH 154 244 ATOM 244 C LIG 1 4.413 -3.527 -0.519 0.00 0.00 +0.041 C BRANCH 244 245 ATOM 245 C LIG 1 3.697 -4.841 -0.836 0.00 0.00 +0.098 C BRANCH 245 246 ATOM 246 C LIG 1 3.503 -5.713 0.385 0.00 0.00 +0.211 C ATOM 247 O LIG 1 3.753 -5.365 1.532 0.00 0.00 -0.276 OA ATOM 248 N LIG 1 3.021 -6.954 0.119 0.00 0.00 -0.329 N ATOM 249 H LIG 1 2.541 -7.145 -0.754 0.00 0.00 +0.145 HD ATOM 250 H LIG 1 2.818 -7.561 0.905 0.00 0.00 +0.145 HD ENDBRANCH 245 246 ENDBRANCH 244 245 ENDBRANCH 154 244 ENDBRANCH 150 154 ENDBRANCH 149 151 BRANCH 149 251 ATOM 251 C LIG 1 5.890 1.668 -1.771 0.00 0.00 +0.127 C BRANCH 251 252 ATOM 252 C LIG 1 7.296 2.191 -1.938 0.00 0.00 +0.213 C ATOM 253 O LIG 1 7.590 3.384 -1.866 0.00 0.00 -0.276 OA ATOM 254 N LIG 1 8.235 1.243 -2.218 0.00 0.00 -0.329 N ATOM 255 H LIG 1 8.042 0.251 -2.112 0.00 0.00 +0.145 HD ATOM 256 H LIG 1 9.203 1.531 -2.285 0.00 0.00 +0.145 HD ENDBRANCH 251 252 ENDBRANCH 149 251 ENDBRANCH 145 149 ENDBRANCH 144 146 BRANCH 144 257 ATOM 257 C LIG 1 4.019 4.510 0.407 0.00 0.00 +0.033 C BRANCH 257 258 ATOM 258 C LIG 1 4.874 5.641 0.991 0.00 0.00 +0.023 C BRANCH 258 259 ATOM 259 C LIG 1 5.231 6.684 -0.073 0.00 0.00 +0.115 C BRANCH 259 260 ATOM 260 N LIG 1 5.890 6.039 -1.185 0.00 0.00 -0.356 N ATOM 261 H LIG 1 6.550 5.302 -0.945 0.00 0.00 +0.162 HD BRANCH 260 262 ATOM 262 C LIG 1 5.982 6.559 -2.427 0.00 0.00 +0.188 C ATOM 263 N LIG 1 5.425 7.648 -2.816 0.00 0.00 -0.269 NA ATOM 264 H LIG 1 5.645 7.773 -3.807 0.00 0.00 +0.190 HD BRANCH 262 265 ATOM 265 N LIG 1 6.688 5.770 -3.262 0.00 0.00 -0.370 N ATOM 266 H LIG 1 7.126 6.210 -4.057 0.00 0.00 +0.159 HD ATOM 267 H LIG 1 7.305 5.092 -2.808 0.00 0.00 +0.159 HD ENDBRANCH 262 265 ENDBRANCH 260 262 ENDBRANCH 259 260 ENDBRANCH 258 259 ENDBRANCH 257 258 ENDBRANCH 144 257 ENDBRANCH 140 144 ENDBRANCH 1 141 BRANCH 1 268 ATOM 268 C LIG 1 -0.625 5.614 2.499 0.00 0.00 +0.033 C BRANCH 268 269 ATOM 269 C LIG 1 -1.713 4.616 2.893 0.00 0.00 +0.023 C BRANCH 269 270 ATOM 270 C LIG 1 -2.653 5.192 3.950 0.00 0.00 +0.115 C BRANCH 270 271 ATOM 271 N LIG 1 -3.735 4.250 4.172 0.00 0.00 -0.356 N ATOM 272 H LIG 1 -3.417 3.449 4.720 0.00 0.00 +0.162 HD BRANCH 271 273 ATOM 273 C LIG 1 -4.971 4.606 4.579 0.00 0.00 +0.188 C ATOM 274 N LIG 1 -5.595 3.912 5.461 0.00 0.00 -0.269 NA ATOM 275 H LIG 1 -6.505 4.342 5.644 0.00 0.00 +0.190 HD BRANCH 273 276 ATOM 276 N LIG 1 -5.493 5.692 3.976 0.00 0.00 -0.370 N ATOM 277 H LIG 1 -6.498 5.782 4.050 0.00 0.00 +0.159 HD ATOM 278 H LIG 1 -5.209 5.748 3.000 0.00 0.00 +0.159 HD ENDBRANCH 273 276 ENDBRANCH 271 273 ENDBRANCH 270 271 ENDBRANCH 269 270 ENDBRANCH 268 269 ENDBRANCH 1 268 TORSDOF 106