REMARK Name = BDB060269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.871 0.872 -2.255 0.00 0.00 -0.302 N ATOM 2 H LIG 1 2.429 0.173 -1.648 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 2.029 1.503 -3.148 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.454 2.057 -4.163 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.511 1.370 -2.841 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 0.084 2.103 -1.645 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -0.703 1.714 -1.137 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 0.182 3.466 -1.525 0.00 0.00 +0.234 C ATOM 9 O LIG 1 0.822 4.160 -2.314 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -0.467 4.061 -0.245 0.00 0.00 +0.159 C BRANCH 10 11 ATOM 11 N LIG 1 -1.259 3.118 0.548 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -0.858 2.803 1.427 0.00 0.00 +0.150 HD ATOM 13 C LIG 1 -2.650 3.118 0.493 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -3.276 3.529 -0.481 0.00 0.00 -0.274 OA BRANCH 13 15 ATOM 15 C LIG 1 -3.283 2.627 1.831 0.00 0.00 +0.159 C BRANCH 15 16 ATOM 16 N LIG 1 -2.815 3.574 2.855 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -2.464 4.467 2.501 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -2.771 3.574 4.213 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -2.248 4.566 4.728 0.00 0.00 -0.274 OA BRANCH 18 20 ATOM 20 C LIG 1 -3.499 2.529 5.083 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 N LIG 1 -3.556 1.138 4.643 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -2.685 0.715 4.336 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -4.620 0.353 5.041 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -5.644 0.854 5.513 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -4.590 -1.153 4.726 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 N LIG 1 -5.156 -1.288 3.389 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -6.053 -0.826 3.272 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -4.499 -1.680 2.243 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -3.341 -2.080 2.225 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -5.368 -1.512 0.969 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -4.678 -1.914 -0.247 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -4.458 -2.902 -0.355 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.753 -1.072 -0.816 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -3.403 -0.012 -0.287 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.357 -1.425 -2.270 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 -3.409 -2.860 -2.524 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -4.268 -3.251 -2.886 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 -2.340 -3.719 -2.404 0.00 0.00 +0.231 C ATOM 39 O LIG 1 -1.206 -3.350 -2.096 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.639 -5.174 -2.804 0.00 0.00 +0.200 C BRANCH 40 41 ATOM 41 N LIG 1 -4.033 -5.545 -2.612 0.00 0.00 -0.305 N ATOM 42 H LIG 1 -4.308 -5.994 -1.742 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -4.993 -5.436 -3.592 0.00 0.00 +0.231 C ATOM 44 O LIG 1 -4.763 -4.959 -4.701 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.409 -5.802 -3.123 0.00 0.00 +0.142 C BRANCH 45 46 ATOM 46 N LIG 1 -6.352 -7.040 -2.302 0.00 0.00 -0.320 NA ATOM 47 H LIG 1 -6.062 -7.803 -2.918 0.00 0.00 +0.119 HD ATOM 48 H LIG 1 -7.308 -7.272 -2.024 0.00 0.00 +0.119 HD ENDBRANCH 45 46 BRANCH 45 49 ATOM 49 C LIG 1 -6.942 -4.603 -2.319 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 -8.444 -4.504 -2.268 0.00 0.00 -0.045 A ATOM 51 C LIG 1 -9.185 -5.261 -1.353 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -10.576 -5.145 -1.306 0.00 0.00 +0.045 A ATOM 53 C LIG 1 -11.223 -4.253 -2.156 0.00 0.00 +0.117 A ATOM 54 C LIG 1 -10.505 -3.491 -3.067 0.00 0.00 +0.045 A ATOM 55 C LIG 1 -9.117 -3.627 -3.134 0.00 0.00 +0.007 A BRANCH 53 56 ATOM 56 O LIG 1 -12.579 -4.154 -2.061 0.00 0.00 -0.507 OA ATOM 57 H LIG 1 -12.848 -3.336 -2.515 0.00 0.00 +0.292 HD ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 45 49 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 35 36 BRANCH 35 58 ATOM 58 C LIG 1 -4.279 -0.682 -3.257 0.00 0.00 +0.033 C BRANCH 58 59 ATOM 59 C LIG 1 -4.333 0.816 -2.955 0.00 0.00 +0.023 C BRANCH 59 60 ATOM 60 C LIG 1 -4.994 1.659 -4.040 0.00 0.00 +0.115 C BRANCH 60 61 ATOM 61 N LIG 1 -5.040 3.039 -3.574 0.00 0.00 -0.356 N ATOM 62 H LIG 1 -4.116 3.403 -3.371 0.00 0.00 +0.162 HD BRANCH 61 63 ATOM 63 C LIG 1 -5.990 3.437 -2.694 0.00 0.00 +0.188 C ATOM 64 N LIG 1 -7.128 2.877 -2.509 0.00 0.00 -0.269 NA ATOM 65 H LIG 1 -7.603 3.446 -1.797 0.00 0.00 +0.190 HD BRANCH 63 66 ATOM 66 N LIG 1 -5.619 4.520 -1.980 0.00 0.00 -0.370 N ATOM 67 H LIG 1 -4.835 4.260 -1.369 0.00 0.00 +0.159 HD ATOM 68 H LIG 1 -5.204 5.215 -2.592 0.00 0.00 +0.159 HD ENDBRANCH 63 66 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 35 58 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 69 ATOM 69 C LIG 1 -6.721 -2.244 1.066 0.00 0.00 +0.032 C BRANCH 69 70 ATOM 70 C LIG 1 -7.918 -1.337 0.745 0.00 0.00 +0.003 C BRANCH 70 71 ATOM 71 C LIG 1 -7.885 -0.743 -0.666 0.00 0.00 +0.015 C BRANCH 71 72 ATOM 72 C LIG 1 -9.167 0.042 -0.959 0.00 0.00 +0.077 C BRANCH 72 73 ATOM 73 N LIG 1 -9.151 0.608 -2.302 0.00 0.00 -0.330 NA ATOM 74 H LIG 1 -8.856 -0.093 -2.976 0.00 0.00 +0.118 HD ATOM 75 H LIG 1 -8.430 1.347 -2.364 0.00 0.00 +0.118 HD ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 30 69 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 76 ATOM 76 C LIG 1 -3.284 -1.889 5.028 0.00 0.00 +0.032 C BRANCH 76 77 ATOM 77 C LIG 1 -3.038 -2.020 6.535 0.00 0.00 +0.003 C BRANCH 77 78 ATOM 78 C LIG 1 -1.754 -2.803 6.821 0.00 0.00 +0.015 C BRANCH 78 79 ATOM 79 C LIG 1 -1.504 -3.017 8.315 0.00 0.00 +0.077 C BRANCH 79 80 ATOM 80 N LIG 1 -2.536 -3.859 8.916 0.00 0.00 -0.330 NA ATOM 81 H LIG 1 -2.541 -4.767 8.453 0.00 0.00 +0.118 HD ATOM 82 H LIG 1 -2.304 -4.034 9.892 0.00 0.00 +0.118 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 25 76 ENDBRANCH 23 25 ENDBRANCH 20 21 BRANCH 20 83 ATOM 83 C LIG 1 -3.100 2.618 6.578 0.00 0.00 +0.033 C BRANCH 83 84 ATOM 84 C LIG 1 -1.809 1.889 6.988 0.00 0.00 +0.023 C BRANCH 84 85 ATOM 85 C LIG 1 -0.522 2.654 6.698 0.00 0.00 +0.115 C BRANCH 85 86 ATOM 86 N LIG 1 0.447 1.847 5.958 0.00 0.00 -0.356 N ATOM 87 H LIG 1 1.344 2.326 6.104 0.00 0.00 +0.162 HD BRANCH 86 88 ATOM 88 C LIG 1 0.340 1.733 4.619 0.00 0.00 +0.188 C ATOM 89 N LIG 1 1.073 2.446 3.842 0.00 0.00 -0.269 NA ATOM 90 H LIG 1 0.930 2.106 2.880 0.00 0.00 +0.190 HD BRANCH 88 91 ATOM 91 N LIG 1 -0.498 0.770 4.195 0.00 0.00 -0.370 N ATOM 92 H LIG 1 -0.504 -0.016 4.836 0.00 0.00 +0.159 HD ATOM 93 H LIG 1 -0.262 0.454 3.252 0.00 0.00 +0.159 HD ENDBRANCH 88 91 ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 20 83 ENDBRANCH 18 20 ENDBRANCH 15 16 BRANCH 15 94 ATOM 94 C LIG 1 -4.801 2.465 1.770 0.00 0.00 +0.033 C BRANCH 94 95 ATOM 95 C LIG 1 -5.616 3.762 1.754 0.00 0.00 +0.023 C BRANCH 95 96 ATOM 96 C LIG 1 -6.715 3.772 2.819 0.00 0.00 +0.115 C BRANCH 96 97 ATOM 97 N LIG 1 -7.584 2.611 2.666 0.00 0.00 -0.356 N ATOM 98 H LIG 1 -8.069 2.630 1.770 0.00 0.00 +0.162 HD BRANCH 97 99 ATOM 99 C LIG 1 -8.473 2.251 3.615 0.00 0.00 +0.188 C ATOM 100 N LIG 1 -9.673 1.938 3.279 0.00 0.00 -0.269 NA ATOM 101 H LIG 1 -10.211 1.719 4.118 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 N LIG 1 -8.021 2.231 4.881 0.00 0.00 -0.370 N ATOM 103 H LIG 1 -7.061 1.884 4.964 0.00 0.00 +0.159 HD ATOM 104 H LIG 1 -8.602 1.738 5.543 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 15 94 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 105 ATOM 105 C LIG 1 0.673 4.637 0.606 0.00 0.00 +0.041 C BRANCH 105 106 ATOM 106 C LIG 1 0.256 5.402 1.853 0.00 0.00 +0.098 C BRANCH 106 107 ATOM 107 C LIG 1 -0.819 6.421 1.579 0.00 0.00 +0.211 C ATOM 108 O LIG 1 -2.007 6.188 1.773 0.00 0.00 -0.276 OA ATOM 109 N LIG 1 -0.397 7.580 1.008 0.00 0.00 -0.329 N ATOM 110 H LIG 1 -1.069 8.344 0.992 0.00 0.00 +0.145 HD ATOM 111 H LIG 1 0.594 7.827 0.963 0.00 0.00 +0.145 HD ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 10 105 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 112 ATOM 112 C LIG 1 -0.364 1.662 -4.072 0.00 0.00 +0.033 C BRANCH 112 113 ATOM 113 C LIG 1 -0.667 0.381 -4.875 0.00 0.00 +0.023 C BRANCH 113 114 ATOM 114 C LIG 1 0.551 -0.270 -5.539 0.00 0.00 +0.115 C BRANCH 114 115 ATOM 115 N LIG 1 0.260 -1.647 -5.875 0.00 0.00 -0.356 N ATOM 116 H LIG 1 -0.378 -1.786 -6.654 0.00 0.00 +0.162 HD BRANCH 115 117 ATOM 117 C LIG 1 0.321 -2.737 -5.093 0.00 0.00 +0.188 C ATOM 118 N LIG 1 -0.296 -3.810 -5.447 0.00 0.00 -0.269 NA ATOM 119 H LIG 1 -0.072 -4.520 -4.740 0.00 0.00 +0.190 HD BRANCH 117 120 ATOM 120 N LIG 1 1.051 -2.687 -3.963 0.00 0.00 -0.370 N ATOM 121 H LIG 1 1.985 -2.338 -4.174 0.00 0.00 +0.159 HD ATOM 122 H LIG 1 0.683 -1.983 -3.327 0.00 0.00 +0.159 HD ENDBRANCH 117 120 ENDBRANCH 115 117 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 5 112 ENDBRANCH 3 5 BRANCH 1 123 ATOM 123 C LIG 1 4.266 0.586 -2.639 0.00 0.00 +0.159 C BRANCH 123 126 ATOM 124 N LIG 1 6.151 -0.855 -1.885 0.00 0.00 -0.302 N ATOM 125 H LIG 1 6.684 -0.359 -2.591 0.00 0.00 +0.150 HD ATOM 126 C LIG 1 4.818 -0.548 -1.738 0.00 0.00 +0.234 C ATOM 127 O LIG 1 4.071 -1.195 -1.004 0.00 0.00 -0.274 OA BRANCH 124 128 ATOM 128 C LIG 1 6.734 -2.110 -1.384 0.00 0.00 +0.159 C BRANCH 128 131 ATOM 129 N LIG 1 6.828 -4.481 -2.120 0.00 0.00 -0.302 N ATOM 130 H LIG 1 7.643 -4.567 -1.531 0.00 0.00 +0.150 HD ATOM 131 C LIG 1 6.261 -3.243 -2.336 0.00 0.00 +0.234 C ATOM 132 O LIG 1 5.459 -3.062 -3.252 0.00 0.00 -0.274 OA BRANCH 129 133 ATOM 133 C LIG 1 6.475 -5.635 -2.950 0.00 0.00 +0.159 C BRANCH 133 136 ATOM 134 N LIG 1 5.329 -6.986 -1.164 0.00 0.00 -0.302 N ATOM 135 H LIG 1 5.314 -7.871 -0.673 0.00 0.00 +0.150 HD ATOM 136 C LIG 1 6.384 -6.865 -2.022 0.00 0.00 +0.234 C ATOM 137 O LIG 1 7.246 -7.746 -1.990 0.00 0.00 -0.274 OA BRANCH 134 138 ATOM 138 C LIG 1 4.278 -6.012 -0.840 0.00 0.00 +0.170 C BRANCH 138 141 ATOM 139 C LIG 1 2.507 -7.581 2.040 0.00 0.00 +0.165 C ATOM 140 N LIG 1 3.661 -7.448 1.117 0.00 0.00 -0.286 N ATOM 141 C LIG 1 3.922 -6.134 0.667 0.00 0.00 +0.237 C ATOM 142 O LIG 1 3.770 -5.152 1.394 0.00 0.00 -0.274 OA ATOM 143 C LIG 1 4.809 -8.034 1.826 0.00 0.00 +0.145 C ATOM 144 C LIG 1 4.366 -8.280 3.275 0.00 0.00 +0.186 C ATOM 145 F LIG 1 5.307 -7.856 4.147 0.00 0.00 -0.244 F ATOM 146 C LIG 1 3.100 -7.457 3.428 0.00 0.00 +0.070 C BRANCH 139 149 ATOM 147 N LIG 1 0.929 -5.703 2.472 0.00 0.00 -0.302 N ATOM 148 H LIG 1 1.469 -5.565 3.320 0.00 0.00 +0.150 HD ATOM 149 C LIG 1 1.311 -6.708 1.616 0.00 0.00 +0.234 C ATOM 150 O LIG 1 0.808 -6.844 0.501 0.00 0.00 -0.274 OA BRANCH 147 151 ATOM 151 C LIG 1 0.426 -4.454 1.893 0.00 0.00 +0.159 C BRANCH 151 154 ATOM 152 N LIG 1 0.993 -2.069 2.522 0.00 0.00 -0.300 N ATOM 153 H LIG 1 1.123 -1.456 3.322 0.00 0.00 +0.150 HD ATOM 154 C LIG 1 0.605 -3.315 2.915 0.00 0.00 +0.234 C ATOM 155 O LIG 1 0.402 -3.495 4.119 0.00 0.00 -0.274 OA BRANCH 152 156 ATOM 156 C LIG 1 1.650 -1.619 1.277 0.00 0.00 +0.187 C BRANCH 156 159 ATOM 157 N LIG 1 3.264 0.279 1.226 0.00 0.00 -0.305 N ATOM 158 H LIG 1 3.883 -0.343 0.703 0.00 0.00 +0.149 HD ATOM 159 C LIG 1 1.979 -0.122 1.486 0.00 0.00 +0.236 C ATOM 160 O LIG 1 1.119 0.674 1.877 0.00 0.00 -0.274 OA BRANCH 157 161 ATOM 161 C LIG 1 3.594 1.695 1.242 0.00 0.00 +0.200 C BRANCH 161 164 ATOM 162 N LIG 1 5.358 3.295 0.487 0.00 0.00 -0.302 N ATOM 163 H LIG 1 6.336 3.408 0.231 0.00 0.00 +0.150 HD ATOM 164 C LIG 1 5.030 2.010 0.824 0.00 0.00 +0.231 C ATOM 165 O LIG 1 5.897 1.136 0.763 0.00 0.00 -0.274 OA BRANCH 162 166 ATOM 166 C LIG 1 4.565 4.510 0.675 0.00 0.00 +0.163 C BRANCH 166 169 ATOM 167 N LIG 1 3.769 5.566 -1.435 0.00 0.00 -0.302 N ATOM 168 H LIG 1 2.980 4.930 -1.383 0.00 0.00 +0.150 HD ATOM 169 C LIG 1 4.799 5.459 -0.524 0.00 0.00 +0.234 C ATOM 170 O LIG 1 5.864 6.058 -0.674 0.00 0.00 -0.274 OA BRANCH 167 171 ATOM 171 C LIG 1 3.507 6.863 -2.092 0.00 0.00 +0.163 C BRANCH 171 174 ATOM 172 N LIG 1 0.980 7.482 -1.969 0.00 0.00 -0.302 N ATOM 173 H LIG 1 0.350 7.968 -1.337 0.00 0.00 +0.150 HD ATOM 174 C LIG 1 2.217 7.411 -1.416 0.00 0.00 +0.234 C ATOM 175 O LIG 1 2.250 7.684 -0.201 0.00 0.00 -0.274 OA BRANCH 172 176 ATOM 176 C LIG 1 0.495 7.459 -3.360 0.00 0.00 +0.159 C BRANCH 176 177 ATOM 177 C LIG 1 0.682 8.882 -3.924 0.00 0.00 +0.231 C ATOM 178 O LIG 1 0.651 9.897 -3.230 0.00 0.00 -0.274 OA ATOM 179 N LIG 1 0.884 8.978 -5.269 0.00 0.00 -0.328 N ATOM 180 H LIG 1 1.018 9.911 -5.648 0.00 0.00 +0.145 HD ATOM 181 H LIG 1 0.805 8.206 -5.913 0.00 0.00 +0.145 HD ENDBRANCH 176 177 BRANCH 176 182 ATOM 182 C LIG 1 -0.993 7.073 -3.374 0.00 0.00 +0.034 C BRANCH 182 184 ATOM 183 C LIG 1 -3.121 6.550 -4.617 0.00 0.00 +0.007 C ATOM 184 C LIG 1 -1.625 6.848 -4.767 0.00 0.00 -0.015 C ATOM 185 C LIG 1 -0.956 5.710 -5.536 0.00 0.00 +0.007 C ENDBRANCH 182 184 ENDBRANCH 176 182 ENDBRANCH 172 176 ENDBRANCH 171 174 BRANCH 171 186 ATOM 186 C LIG 1 3.562 6.798 -3.618 0.00 0.00 +0.067 C BRANCH 186 187 ATOM 187 C LIG 1 4.904 6.768 -4.328 0.00 0.00 -0.045 A ATOM 188 C LIG 1 6.105 7.191 -3.749 0.00 0.00 +0.004 A ATOM 189 C LIG 1 7.294 7.184 -4.485 0.00 0.00 +0.000 A ATOM 190 C LIG 1 7.296 6.771 -5.814 0.00 0.00 +0.000 A ATOM 191 C LIG 1 6.108 6.365 -6.414 0.00 0.00 +0.000 A ATOM 192 C LIG 1 4.922 6.366 -5.677 0.00 0.00 +0.004 A ENDBRANCH 186 187 ENDBRANCH 171 186 ENDBRANCH 167 171 ENDBRANCH 166 169 BRANCH 166 193 ATOM 193 C LIG 1 4.964 5.295 1.946 0.00 0.00 +0.067 C BRANCH 193 194 ATOM 194 C LIG 1 5.010 4.515 3.238 0.00 0.00 -0.040 A ATOM 195 C LIG 1 6.213 3.917 3.648 0.00 0.00 +0.042 A ATOM 196 C LIG 1 6.283 3.233 4.859 0.00 0.00 +0.126 A ATOM 197 F LIG 1 7.448 2.692 5.239 0.00 0.00 -0.205 F ATOM 198 C LIG 1 5.178 3.125 5.686 0.00 0.00 +0.076 A ATOM 199 C LIG 1 3.990 3.719 5.290 0.00 0.00 +0.126 A ATOM 200 F LIG 1 2.919 3.640 6.095 0.00 0.00 -0.205 F ATOM 201 C LIG 1 3.888 4.404 4.072 0.00 0.00 +0.042 A ENDBRANCH 193 194 ENDBRANCH 166 193 ENDBRANCH 162 166 ENDBRANCH 161 164 ENDBRANCH 157 161 ENDBRANCH 156 159 BRANCH 156 202 ATOM 202 C LIG 1 0.769 -1.733 0.013 0.00 0.00 +0.141 C ATOM 203 C LIG 1 -0.507 -0.927 0.092 0.00 0.00 +0.040 C BRANCH 202 204 ATOM 204 O LIG 1 1.479 -1.350 -1.170 0.00 0.00 -0.390 OA ATOM 205 H LIG 1 2.213 -2.011 -1.247 0.00 0.00 +0.210 HD ENDBRANCH 202 204 ENDBRANCH 156 202 ENDBRANCH 152 156 ENDBRANCH 151 154 BRANCH 151 206 ATOM 206 C LIG 1 -1.008 -4.531 1.343 0.00 0.00 +0.043 C BRANCH 206 207 ATOM 207 C LIG 1 -2.034 -5.143 2.292 0.00 0.00 +0.123 C BRANCH 207 208 ATOM 208 C LIG 1 -3.382 -5.288 1.625 0.00 0.00 +0.305 C ATOM 209 O LIG 1 -3.768 -4.796 0.572 0.00 0.00 -0.251 OA BRANCH 208 210 ATOM 210 O LIG 1 -4.204 -6.084 2.340 0.00 0.00 -0.481 OA ATOM 211 H LIG 1 -5.023 -6.151 1.812 0.00 0.00 +0.295 HD ENDBRANCH 208 210 ENDBRANCH 207 208 ENDBRANCH 206 207 ENDBRANCH 151 206 ENDBRANCH 147 151 ENDBRANCH 139 149 ENDBRANCH 138 141 BRANCH 138 212 ATOM 212 C LIG 1 3.051 -6.217 -1.734 0.00 0.00 +0.152 C BRANCH 212 213 ATOM 213 C LIG 1 2.189 -4.983 -1.751 0.00 0.00 +0.307 C ATOM 214 O LIG 1 2.461 -3.908 -1.237 0.00 0.00 -0.251 OA BRANCH 213 215 ATOM 215 O LIG 1 1.060 -5.157 -2.466 0.00 0.00 -0.481 OA ATOM 216 H LIG 1 0.622 -4.267 -2.504 0.00 0.00 +0.295 HD ENDBRANCH 213 215 ENDBRANCH 212 213 ENDBRANCH 138 212 ENDBRANCH 134 138 ENDBRANCH 133 136 BRANCH 133 217 ATOM 217 C LIG 1 7.517 -5.791 -4.072 0.00 0.00 +0.034 C BRANCH 217 218 ATOM 218 C LIG 1 6.988 -6.468 -5.352 0.00 0.00 -0.015 C ATOM 219 C LIG 1 6.494 -7.894 -5.122 0.00 0.00 +0.007 C ATOM 220 C LIG 1 8.089 -6.478 -6.418 0.00 0.00 +0.007 C ENDBRANCH 217 218 ENDBRANCH 133 217 ENDBRANCH 129 133 ENDBRANCH 128 131 BRANCH 128 221 ATOM 221 C LIG 1 6.457 -2.358 0.110 0.00 0.00 +0.033 C BRANCH 221 222 ATOM 222 C LIG 1 7.400 -3.366 0.776 0.00 0.00 +0.023 C BRANCH 222 223 ATOM 223 C LIG 1 7.455 -3.211 2.296 0.00 0.00 +0.115 C BRANCH 223 224 ATOM 224 N LIG 1 6.148 -3.415 2.900 0.00 0.00 -0.356 N ATOM 225 H LIG 1 5.598 -4.172 2.501 0.00 0.00 +0.162 HD BRANCH 224 226 ATOM 226 C LIG 1 5.993 -3.279 4.239 0.00 0.00 +0.188 C ATOM 227 N LIG 1 6.897 -2.843 5.040 0.00 0.00 -0.269 NA ATOM 228 H LIG 1 6.543 -2.840 5.996 0.00 0.00 +0.190 HD BRANCH 226 229 ATOM 229 N LIG 1 4.754 -3.626 4.632 0.00 0.00 -0.370 N ATOM 230 H LIG 1 4.054 -3.382 3.941 0.00 0.00 +0.159 HD ATOM 231 H LIG 1 4.504 -3.270 5.546 0.00 0.00 +0.159 HD ENDBRANCH 226 229 ENDBRANCH 224 226 ENDBRANCH 223 224 ENDBRANCH 222 223 ENDBRANCH 221 222 ENDBRANCH 128 221 ENDBRANCH 124 128 ENDBRANCH 123 126 BRANCH 123 232 ATOM 232 C LIG 1 5.121 1.859 -2.636 0.00 0.00 +0.033 C BRANCH 232 233 ATOM 233 C LIG 1 5.831 2.062 -3.980 0.00 0.00 +0.023 C BRANCH 233 234 ATOM 234 C LIG 1 6.566 3.398 -4.049 0.00 0.00 +0.115 C BRANCH 234 235 ATOM 235 N LIG 1 7.527 3.588 -2.982 0.00 0.00 -0.356 N ATOM 236 H LIG 1 7.390 4.456 -2.472 0.00 0.00 +0.162 HD BRANCH 235 237 ATOM 237 C LIG 1 8.678 2.930 -2.769 0.00 0.00 +0.188 C ATOM 238 N LIG 1 9.530 3.264 -1.866 0.00 0.00 -0.269 NA ATOM 239 H LIG 1 9.169 4.072 -1.358 0.00 0.00 +0.190 HD BRANCH 237 240 ATOM 240 N LIG 1 8.960 1.881 -3.563 0.00 0.00 -0.370 N ATOM 241 H LIG 1 9.907 1.575 -3.359 0.00 0.00 +0.159 HD ATOM 242 H LIG 1 8.895 2.127 -4.542 0.00 0.00 +0.159 HD ENDBRANCH 237 240 ENDBRANCH 235 237 ENDBRANCH 234 235 ENDBRANCH 233 234 ENDBRANCH 232 233 ENDBRANCH 123 232 ENDBRANCH 1 123 TORSDOF 108