REMARK Name = BDB056945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.391 -2.392 1.013 0.00 0.00 +0.285 C ATOM 2 N LIG 1 -6.081 -2.235 -0.205 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -6.950 -2.741 -0.306 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 -5.066 -1.388 1.683 0.00 0.00 -0.266 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -4.487 -5.346 2.895 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -4.576 -3.987 2.701 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 -5.304 -3.777 1.617 0.00 0.00 +0.198 A ATOM 8 N LIG 1 -5.663 -5.023 1.084 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -6.254 -5.296 -0.209 0.00 0.00 +0.150 C ATOM 10 C LIG 1 -5.278 -6.000 1.991 0.00 0.00 +0.131 A BRANCH 5 12 ATOM 11 C LIG 1 -2.758 -5.359 4.665 0.00 0.00 +0.266 C ATOM 12 N LIG 1 -3.657 -5.990 3.803 0.00 0.00 -0.264 N ATOM 13 H LIG 1 -3.897 -6.935 4.074 0.00 0.00 +0.157 HD ATOM 14 O LIG 1 -2.400 -5.986 5.674 0.00 0.00 -0.268 OA BRANCH 11 19 ATOM 15 C LIG 1 -1.681 -2.192 3.280 0.00 0.00 +0.052 A ATOM 16 C LIG 1 -1.038 -3.081 2.455 0.00 0.00 +0.109 A ATOM 17 N LIG 1 -1.222 -4.325 2.997 0.00 0.00 -0.344 N ATOM 18 C LIG 1 -0.681 -5.561 2.450 0.00 0.00 +0.149 C ATOM 19 C LIG 1 -2.076 -4.230 4.082 0.00 0.00 +0.106 A ATOM 20 C LIG 1 -2.107 -2.892 4.439 0.00 0.00 +0.055 A BRANCH 15 22 ATOM 21 C LIG 1 -1.803 -0.278 1.751 0.00 0.00 +0.243 C ATOM 22 N LIG 1 -1.941 -0.861 3.014 0.00 0.00 -0.282 N ATOM 23 H LIG 1 -2.255 -0.314 3.802 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 -1.208 -0.754 0.779 0.00 0.00 -0.273 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.436 1.116 1.726 0.00 0.00 +0.255 C BRANCH 25 26 ATOM 26 O LIG 1 -1.339 2.046 1.513 0.00 0.00 -0.368 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.765 3.405 1.438 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 C LIG 1 -2.048 4.028 2.809 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 O LIG 1 -3.046 5.043 2.694 0.00 0.00 -0.376 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.600 6.167 1.944 0.00 0.00 +0.178 C BRANCH 30 31 ATOM 31 C LIG 1 -3.844 6.867 1.410 0.00 0.00 +0.132 C BRANCH 31 33 ATOM 32 C LIG 1 -4.205 9.218 2.335 0.00 0.00 +0.239 C ATOM 33 N LIG 1 -4.378 7.857 2.339 0.00 0.00 -0.311 N ATOM 34 H LIG 1 -4.937 7.478 3.112 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -4.834 9.947 3.110 0.00 0.00 -0.273 OA BRANCH 32 36 ATOM 36 C LIG 1 -3.261 9.783 1.247 0.00 0.00 +0.255 C BRANCH 36 37 ATOM 37 O LIG 1 -2.040 9.058 1.134 0.00 0.00 -0.368 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.174 9.615 0.141 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 0.177 8.940 0.282 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 0.042 7.559 -0.058 0.00 0.00 -0.376 OA BRANCH 40 41 ATOM 41 C LIG 1 1.236 6.802 0.092 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 C LIG 1 2.349 7.110 -0.918 0.00 0.00 +0.132 C BRANCH 42 44 ATOM 43 C LIG 1 1.030 6.971 -3.023 0.00 0.00 +0.244 C ATOM 44 N LIG 1 2.094 6.502 -2.225 0.00 0.00 -0.309 N ATOM 45 H LIG 1 2.185 5.503 -2.254 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 0.421 8.027 -2.856 0.00 0.00 -0.270 OA BRANCH 43 50 ATOM 47 C LIG 1 -0.616 4.014 -5.707 0.00 0.00 +0.060 A ATOM 48 C LIG 1 0.741 4.371 -5.775 0.00 0.00 +0.026 A ATOM 49 C LIG 1 1.290 5.266 -4.830 0.00 0.00 +0.015 A ATOM 50 C LIG 1 0.459 5.957 -3.961 0.00 0.00 +0.037 A ATOM 51 C LIG 1 -0.933 5.749 -4.051 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -1.477 4.795 -4.936 0.00 0.00 +0.026 A BRANCH 47 59 ATOM 53 C LIG 1 -4.001 1.153 -7.722 0.00 0.00 +0.068 C ATOM 54 C LIG 1 -2.710 1.627 -7.208 0.00 0.00 +0.069 C ATOM 55 C LIG 1 -1.458 0.862 -7.282 0.00 0.00 +0.065 C ATOM 56 C LIG 1 -1.161 -0.399 -7.605 0.00 0.00 +0.061 C ATOM 57 C LIG 1 -0.373 1.856 -6.953 0.00 0.00 +0.272 C ATOM 58 O LIG 1 0.819 1.615 -6.889 0.00 0.00 -0.268 OA ATOM 59 N LIG 1 -1.139 2.936 -6.502 0.00 0.00 -0.156 N ATOM 60 N LIG 1 -2.540 2.863 -6.688 0.00 0.00 -0.177 NA BRANCH 56 61 ATOM 61 C LIG 1 -2.077 -1.478 -7.812 0.00 0.00 +0.129 A ATOM 62 O LIG 1 -3.271 -1.736 -7.156 0.00 0.00 -0.455 OA ATOM 63 C LIG 1 -3.828 -2.835 -7.705 0.00 0.00 +0.138 A ATOM 64 C LIG 1 -3.054 -3.325 -8.723 0.00 0.00 +0.050 A ATOM 65 C LIG 1 -1.998 -2.401 -8.876 0.00 0.00 +0.050 A BRANCH 63 66 ATOM 66 C LIG 1 -5.107 -3.317 -7.141 0.00 0.00 +0.048 A ATOM 67 C LIG 1 -5.585 -2.999 -5.866 0.00 0.00 +0.137 A ATOM 68 C LIG 1 -6.750 -3.492 -5.327 0.00 0.00 +0.037 A ATOM 69 C LIG 1 -7.507 -4.393 -6.083 0.00 0.00 -0.045 A ATOM 70 C LIG 1 -8.723 -5.019 -5.460 0.00 0.00 +0.044 C ATOM 71 C LIG 1 -7.018 -4.821 -7.329 0.00 0.00 -0.047 A ATOM 72 C LIG 1 -7.705 -5.903 -8.110 0.00 0.00 +0.044 C ATOM 73 C LIG 1 -5.805 -4.344 -7.836 0.00 0.00 +0.017 A BRANCH 67 74 ATOM 74 N LIG 1 -4.861 -2.067 -4.957 0.00 0.00 +0.057 N ATOM 75 O LIG 1 -3.779 -2.514 -4.529 0.00 0.00 -0.126 OA ATOM 76 O LIG 1 -5.319 -0.920 -4.807 0.00 0.00 -0.126 OA ENDBRANCH 67 74 ENDBRANCH 63 66 ENDBRANCH 56 61 ENDBRANCH 47 59 ENDBRANCH 43 50 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 11 19 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 77 ATOM 77 C LIG 1 -5.944 -1.043 -0.944 0.00 0.00 +0.144 A ATOM 78 N LIG 1 -4.719 -0.449 -1.145 0.00 0.00 -0.208 NA ATOM 79 C LIG 1 -4.971 0.639 -1.840 0.00 0.00 +0.198 A ATOM 80 N LIG 1 -6.332 0.713 -2.143 0.00 0.00 -0.328 N ATOM 81 C LIG 1 -6.934 1.674 -3.057 0.00 0.00 +0.150 C ATOM 82 C LIG 1 -6.978 -0.333 -1.520 0.00 0.00 +0.131 A BRANCH 79 83 ATOM 83 C LIG 1 -4.097 1.798 -2.130 0.00 0.00 +0.284 C ATOM 84 N LIG 1 -2.771 1.690 -2.552 0.00 0.00 -0.278 N ATOM 85 H LIG 1 -2.470 2.577 -2.938 0.00 0.00 +0.155 HD ATOM 86 O LIG 1 -4.491 2.979 -1.982 0.00 0.00 -0.267 OA BRANCH 84 87 ATOM 87 C LIG 1 -1.831 0.701 -2.786 0.00 0.00 +0.052 A ATOM 88 C LIG 1 -1.848 -0.621 -2.433 0.00 0.00 +0.109 A ATOM 89 N LIG 1 -0.679 -1.194 -2.893 0.00 0.00 -0.344 N ATOM 90 C LIG 1 -0.348 -2.594 -2.770 0.00 0.00 +0.149 C ATOM 91 C LIG 1 0.089 -0.321 -3.612 0.00 0.00 +0.106 A ATOM 92 C LIG 1 -0.554 0.920 -3.442 0.00 0.00 +0.055 A BRANCH 91 93 ATOM 93 C LIG 1 1.224 -0.790 -4.438 0.00 0.00 +0.261 C ATOM 94 N LIG 1 2.405 -0.079 -4.496 0.00 0.00 -0.310 N ATOM 95 H LIG 1 2.832 -0.292 -5.399 0.00 0.00 +0.149 HD ATOM 96 O LIG 1 1.129 -1.712 -5.255 0.00 0.00 -0.269 OA BRANCH 94 97 ATOM 97 C LIG 1 2.811 1.185 -3.931 0.00 0.00 +0.105 C BRANCH 97 98 ATOM 98 C LIG 1 2.993 1.218 -2.414 0.00 0.00 +0.028 C BRANCH 98 99 ATOM 99 C LIG 1 4.303 0.559 -1.951 0.00 0.00 +0.097 C BRANCH 99 100 ATOM 100 C LIG 1 4.235 -0.790 -1.251 0.00 0.00 +0.217 C ATOM 101 N LIG 1 3.430 -0.816 -0.132 0.00 0.00 -0.284 N ATOM 102 H LIG 1 2.621 -0.212 -0.069 0.00 0.00 +0.155 HD ATOM 103 O LIG 1 4.876 -1.762 -1.662 0.00 0.00 -0.275 OA BRANCH 101 104 ATOM 104 C LIG 1 3.499 -1.745 0.909 0.00 0.00 +0.052 A ATOM 105 C LIG 1 4.566 -2.543 1.225 0.00 0.00 +0.109 A ATOM 106 N LIG 1 4.213 -3.216 2.391 0.00 0.00 -0.344 N ATOM 107 C LIG 1 5.047 -4.223 3.039 0.00 0.00 +0.149 C ATOM 108 C LIG 1 2.946 -2.834 2.814 0.00 0.00 +0.106 A ATOM 109 C LIG 1 2.433 -2.057 1.788 0.00 0.00 +0.055 A BRANCH 108 110 ATOM 110 C LIG 1 2.265 -3.393 3.972 0.00 0.00 +0.265 C ATOM 111 N LIG 1 2.379 -2.630 5.135 0.00 0.00 -0.279 N ATOM 112 H LIG 1 2.158 -3.287 5.861 0.00 0.00 +0.155 HD ATOM 113 O LIG 1 1.867 -4.573 4.030 0.00 0.00 -0.268 OA BRANCH 111 114 ATOM 114 C LIG 1 1.566 -1.509 5.381 0.00 0.00 +0.052 A ATOM 115 C LIG 1 0.587 -1.460 6.377 0.00 0.00 +0.109 A ATOM 116 N LIG 1 0.046 -0.174 6.361 0.00 0.00 -0.344 N ATOM 117 C LIG 1 -1.108 0.251 7.160 0.00 0.00 +0.149 C ATOM 118 C LIG 1 0.836 0.648 5.573 0.00 0.00 +0.106 A ATOM 119 C LIG 1 1.631 -0.215 4.806 0.00 0.00 +0.055 A BRANCH 118 120 ATOM 120 C LIG 1 0.662 2.096 5.479 0.00 0.00 +0.265 C ATOM 121 N LIG 1 1.735 2.946 5.361 0.00 0.00 -0.279 N ATOM 122 H LIG 1 1.420 3.897 5.293 0.00 0.00 +0.155 HD ATOM 123 O LIG 1 -0.452 2.636 5.582 0.00 0.00 -0.268 OA BRANCH 121 124 ATOM 124 C LIG 1 3.040 2.834 5.792 0.00 0.00 +0.052 A ATOM 125 C LIG 1 3.945 3.892 5.677 0.00 0.00 +0.109 A ATOM 126 N LIG 1 5.086 3.530 6.376 0.00 0.00 -0.344 N ATOM 127 C LIG 1 6.185 4.402 6.726 0.00 0.00 +0.149 C ATOM 128 C LIG 1 4.990 2.195 6.746 0.00 0.00 +0.106 A ATOM 129 C LIG 1 3.708 1.791 6.450 0.00 0.00 +0.055 A BRANCH 128 130 ATOM 130 C LIG 1 5.984 1.455 7.450 0.00 0.00 +0.265 C ATOM 131 N LIG 1 6.925 0.725 6.741 0.00 0.00 -0.279 N ATOM 132 H LIG 1 7.610 0.350 7.372 0.00 0.00 +0.155 HD ATOM 133 O LIG 1 6.159 1.538 8.680 0.00 0.00 -0.268 OA BRANCH 131 134 ATOM 134 C LIG 1 7.106 0.305 5.438 0.00 0.00 +0.052 A ATOM 135 C LIG 1 6.282 0.386 4.350 0.00 0.00 +0.109 A ATOM 136 N LIG 1 6.998 0.004 3.235 0.00 0.00 -0.344 N ATOM 137 C LIG 1 6.556 0.304 1.901 0.00 0.00 +0.149 C ATOM 138 C LIG 1 8.228 -0.500 3.582 0.00 0.00 +0.106 A ATOM 139 C LIG 1 8.311 -0.345 4.970 0.00 0.00 +0.055 A BRANCH 138 140 ATOM 140 C LIG 1 9.242 -1.094 2.698 0.00 0.00 +0.261 C ATOM 141 N LIG 1 8.704 -1.985 1.750 0.00 0.00 -0.310 N ATOM 142 H LIG 1 7.926 -2.467 2.173 0.00 0.00 +0.149 HD ATOM 143 O LIG 1 10.455 -1.092 2.966 0.00 0.00 -0.269 OA BRANCH 141 144 ATOM 144 C LIG 1 9.583 -2.887 1.008 0.00 0.00 +0.106 C BRANCH 144 145 ATOM 145 C LIG 1 8.769 -3.899 0.187 0.00 0.00 +0.034 C BRANCH 145 146 ATOM 146 C LIG 1 9.207 -3.985 -1.285 0.00 0.00 +0.085 C BRANCH 146 147 ATOM 147 N LIG 1 8.390 -4.865 -2.140 0.00 0.00 -0.308 NA ATOM 148 C LIG 1 6.971 -4.501 -2.137 0.00 0.00 +0.104 C ATOM 149 C LIG 1 8.604 -6.284 -1.794 0.00 0.00 +0.104 C ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 141 144 ENDBRANCH 138 140 ENDBRANCH 131 134 ENDBRANCH 128 130 ENDBRANCH 121 124 ENDBRANCH 118 120 ENDBRANCH 111 114 ENDBRANCH 108 110 ENDBRANCH 101 104 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 94 97 ENDBRANCH 91 93 ENDBRANCH 84 87 ENDBRANCH 79 83 ENDBRANCH 2 77 TORSDOF 45