REMARK Name = BDB044659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.905 -0.872 1.109 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -3.552 -1.186 2.425 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.993 -2.425 2.744 0.00 0.00 -0.025 A ATOM 4 C LIG 1 -2.535 -2.752 4.123 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -1.203 -3.331 4.069 0.00 0.00 -0.284 N ATOM 6 C LIG 1 -1.263 -4.668 3.408 0.00 0.00 +0.167 C ATOM 7 C LIG 1 -2.134 -4.689 2.102 0.00 0.00 +0.067 C ATOM 8 C LIG 1 -0.484 -3.225 5.271 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -0.274 -4.203 5.987 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 -2.814 -3.388 1.752 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -3.276 -3.126 0.462 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -3.821 -1.876 0.146 0.00 0.00 +0.023 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 0.089 -5.277 2.986 0.00 0.00 +0.234 C ATOM 14 N LIG 1 1.119 -4.385 2.770 0.00 0.00 -0.307 N ATOM 15 H LIG 1 1.059 -3.500 3.247 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 0.188 -6.470 2.703 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 2.441 -4.888 2.425 0.00 0.00 +0.103 C ATOM 18 C LIG 1 3.322 -3.856 1.746 0.00 0.00 -0.024 A ATOM 19 C LIG 1 4.685 -4.177 1.585 0.00 0.00 -0.042 A ATOM 20 C LIG 1 5.541 -3.309 0.902 0.00 0.00 +0.004 A ATOM 21 C LIG 1 5.056 -2.108 0.393 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.713 -1.781 0.547 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.182 -5.489 2.132 0.00 0.00 +0.035 C ATOM 24 C LIG 1 4.641 -5.703 3.542 0.00 0.00 +0.007 C ATOM 25 C LIG 1 2.845 -2.653 1.214 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.129 -5.475 3.674 0.00 0.00 +0.027 C ENDBRANCH 14 17 ENDBRANCH 6 13 BRANCH 1 28 ATOM 27 C LIG 1 -4.387 1.072 -0.391 0.00 0.00 +0.248 C ATOM 28 N LIG 1 -4.205 0.487 0.850 0.00 0.00 -0.281 N ATOM 29 H LIG 1 -4.002 1.100 1.635 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -4.566 0.461 -1.442 0.00 0.00 -0.270 OA BRANCH 27 34 ATOM 31 C LIG 1 -3.908 5.351 -0.738 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.866 4.530 -1.866 0.00 0.00 +0.014 A ATOM 33 C LIG 1 -4.042 3.147 -1.724 0.00 0.00 +0.014 A ATOM 34 C LIG 1 -4.269 2.569 -0.463 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -4.338 3.408 0.658 0.00 0.00 +0.014 A ATOM 36 C LIG 1 -4.148 4.790 0.519 0.00 0.00 +0.014 A BRANCH 31 39 ATOM 37 N LIG 1 -3.098 7.377 -1.898 0.00 0.00 -0.307 N ATOM 38 H LIG 1 -3.444 8.330 -1.974 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 -3.791 6.828 -0.841 0.00 0.00 +0.244 C ATOM 40 O LIG 1 -4.358 7.561 -0.040 0.00 0.00 -0.270 OA BRANCH 37 45 ATOM 41 C LIG 1 1.095 5.229 -2.585 0.00 0.00 +0.237 C ATOM 42 N LIG 1 0.493 6.479 -2.467 0.00 0.00 -0.287 N ATOM 43 C LIG 1 0.548 7.107 -1.113 0.00 0.00 +0.164 C ATOM 44 C LIG 1 -0.897 7.118 -0.628 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -1.638 7.407 -1.931 0.00 0.00 +0.093 C ATOM 46 C LIG 1 -0.925 6.454 -2.886 0.00 0.00 +0.131 C ATOM 47 O LIG 1 0.669 4.260 -1.946 0.00 0.00 -0.274 OA BRANCH 43 48 ATOM 48 C LIG 1 1.704 6.679 -0.160 0.00 0.00 +0.234 C ATOM 49 N LIG 1 1.709 7.008 1.162 0.00 0.00 -0.307 N ATOM 50 H LIG 1 2.622 6.789 1.547 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 2.753 6.188 -0.594 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 0.637 6.805 2.134 0.00 0.00 +0.103 C ATOM 53 C LIG 1 1.038 5.767 3.180 0.00 0.00 -0.024 A ATOM 54 C LIG 1 0.736 5.952 4.546 0.00 0.00 -0.042 A ATOM 55 C LIG 1 1.136 4.985 5.481 0.00 0.00 +0.004 A ATOM 56 C LIG 1 1.792 3.826 5.073 0.00 0.00 +0.000 A ATOM 57 C LIG 1 2.051 3.613 3.722 0.00 0.00 +0.000 A ATOM 58 C LIG 1 0.030 7.191 5.046 0.00 0.00 +0.035 C ATOM 59 C LIG 1 -0.664 7.974 3.934 0.00 0.00 +0.007 C ATOM 60 C LIG 1 1.666 4.571 2.784 0.00 0.00 +0.006 A ATOM 61 C LIG 1 0.289 8.159 2.763 0.00 0.00 +0.027 C ENDBRANCH 49 52 ENDBRANCH 43 48 BRANCH 41 62 ATOM 62 C LIG 1 2.381 5.142 -3.474 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 C LIG 1 2.892 6.334 -4.362 0.00 0.00 -0.011 C ATOM 64 C LIG 1 3.302 7.539 -3.484 0.00 0.00 +0.013 C ATOM 65 C LIG 1 1.901 6.828 -5.425 0.00 0.00 +0.013 C ATOM 66 C LIG 1 4.181 5.891 -5.104 0.00 0.00 +0.013 C ENDBRANCH 62 63 BRANCH 62 68 ATOM 67 C LIG 1 1.394 3.490 -5.098 0.00 0.00 +0.230 C ATOM 68 N LIG 1 2.372 3.850 -4.184 0.00 0.00 -0.302 N ATOM 69 H LIG 1 3.194 3.273 -4.109 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 0.399 4.172 -5.314 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 1.720 2.154 -5.817 0.00 0.00 +0.137 C ATOM 72 C LIG 1 0.679 1.867 -6.894 0.00 0.00 +0.034 C BRANCH 71 74 ATOM 73 C LIG 1 2.544 -0.084 -5.271 0.00 0.00 +0.101 C ATOM 74 N LIG 1 1.780 1.070 -4.806 0.00 0.00 -0.309 NA ATOM 75 H LIG 1 2.219 1.426 -3.956 0.00 0.00 +0.122 HD ENDBRANCH 71 74 ENDBRANCH 67 71 ENDBRANCH 62 68 ENDBRANCH 41 62 ENDBRANCH 37 45 ENDBRANCH 31 39 ENDBRANCH 27 34 ENDBRANCH 1 28 BRANCH 8 76 ATOM 76 C LIG 1 0.130 -1.815 5.643 0.00 0.00 +0.175 C BRANCH 76 77 ATOM 77 N LIG 1 0.670 -1.218 4.419 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -0.028 -0.947 3.731 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 1.935 -0.811 4.106 0.00 0.00 +0.230 C ATOM 80 O LIG 1 2.019 -0.061 3.127 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 3.167 -1.296 4.929 0.00 0.00 +0.137 C ATOM 82 C LIG 1 3.389 -0.525 6.223 0.00 0.00 +0.034 C BRANCH 81 83 ATOM 83 N LIG 1 4.404 -1.313 4.114 0.00 0.00 -0.309 NA ATOM 84 H LIG 1 4.213 -1.762 3.216 0.00 0.00 +0.122 HD ATOM 85 C LIG 1 5.010 -0.015 3.853 0.00 0.00 +0.101 C ENDBRANCH 81 83 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 86 ATOM 86 C LIG 1 -0.717 -0.803 6.514 0.00 0.00 +0.038 C ATOM 87 C LIG 1 -1.588 -1.593 7.518 0.00 0.00 +0.025 C ATOM 88 C LIG 1 0.192 0.107 7.364 0.00 0.00 +0.025 C BRANCH 86 89 ATOM 89 S LIG 1 -1.897 0.356 5.623 0.00 0.00 -0.143 S BRANCH 89 90 ATOM 90 C LIG 1 -0.843 1.509 4.650 0.00 0.00 +0.165 C BRANCH 90 91 ATOM 91 C LIG 1 -1.341 1.551 3.201 0.00 0.00 +0.223 C ATOM 92 N LIG 1 -0.415 1.194 2.236 0.00 0.00 -0.315 N ATOM 93 H LIG 1 0.525 0.898 2.511 0.00 0.00 +0.149 HD ATOM 94 O LIG 1 -2.505 1.848 2.918 0.00 0.00 -0.275 OA BRANCH 92 95 ATOM 95 C LIG 1 -0.809 0.989 0.849 0.00 0.00 +0.106 C BRANCH 95 96 ATOM 96 C LIG 1 0.270 1.375 -0.153 0.00 0.00 +0.040 C BRANCH 96 97 ATOM 97 C LIG 1 -0.203 1.235 -1.611 0.00 0.00 +0.120 C BRANCH 97 98 ATOM 98 N LIG 1 -0.594 -0.145 -2.004 0.00 0.00 -0.343 N BRANCH 98 99 ATOM 99 C LIG 1 -1.324 -0.249 -3.160 0.00 0.00 +0.190 C ATOM 100 N LIG 1 -0.936 0.007 -4.360 0.00 0.00 -0.269 NA ATOM 101 H LIG 1 0.040 0.355 -4.317 0.00 0.00 +0.190 HD BRANCH 99 102 ATOM 102 N LIG 1 -2.562 -0.731 -2.973 0.00 0.00 -0.370 N ATOM 103 H LIG 1 -3.120 -0.634 -3.811 0.00 0.00 +0.159 HD ATOM 104 H LIG 1 -3.050 -0.303 -2.187 0.00 0.00 +0.159 HD ENDBRANCH 99 102 ENDBRANCH 98 99 BRANCH 98 105 ATOM 105 C LIG 1 0.494 -1.130 -1.811 0.00 0.00 +0.121 C BRANCH 105 106 ATOM 106 C LIG 1 0.192 -2.542 -2.331 0.00 0.00 +0.042 C BRANCH 106 107 ATOM 107 C LIG 1 1.126 -3.525 -1.638 0.00 0.00 +0.121 C BRANCH 107 108 ATOM 108 N LIG 1 1.331 -4.780 -2.374 0.00 0.00 -0.343 N BRANCH 108 109 ATOM 109 C LIG 1 2.609 -5.049 -2.780 0.00 0.00 +0.190 C ATOM 110 N LIG 1 3.371 -4.185 -3.362 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 4.270 -4.662 -3.486 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 3.140 -6.226 -2.375 0.00 0.00 -0.370 N ATOM 113 H LIG 1 2.438 -6.953 -2.316 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 3.429 -6.112 -1.407 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 108 109 BRANCH 108 115 ATOM 115 C LIG 1 0.247 -5.766 -2.267 0.00 0.00 +0.119 C BRANCH 115 116 ATOM 116 C LIG 1 0.063 -6.551 -3.572 0.00 0.00 +0.023 C BRANCH 116 117 ATOM 117 C LIG 1 -0.537 -5.720 -4.710 0.00 0.00 +0.023 C BRANCH 117 118 ATOM 118 C LIG 1 -2.024 -5.977 -4.960 0.00 0.00 +0.119 C BRANCH 118 119 ATOM 119 N LIG 1 -2.903 -5.522 -3.867 0.00 0.00 -0.343 N BRANCH 119 120 ATOM 120 C LIG 1 -3.408 -6.341 -2.894 0.00 0.00 +0.190 C ATOM 121 N LIG 1 -4.160 -6.006 -1.899 0.00 0.00 -0.269 NA ATOM 122 H LIG 1 -4.383 -5.014 -1.961 0.00 0.00 +0.190 HD BRANCH 120 123 ATOM 123 N LIG 1 -3.077 -7.644 -2.940 0.00 0.00 -0.370 N ATOM 124 H LIG 1 -3.278 -8.069 -3.834 0.00 0.00 +0.159 HD ATOM 125 H LIG 1 -3.596 -8.128 -2.213 0.00 0.00 +0.159 HD ENDBRANCH 120 123 ENDBRANCH 119 120 BRANCH 119 126 ATOM 126 C LIG 1 -3.081 -4.058 -3.817 0.00 0.00 +0.121 C BRANCH 126 127 ATOM 127 C LIG 1 -4.413 -3.616 -4.436 0.00 0.00 +0.042 C BRANCH 127 128 ATOM 128 C LIG 1 -4.322 -3.330 -5.935 0.00 0.00 +0.117 C BRANCH 128 129 ATOM 129 N LIG 1 -3.420 -2.223 -6.174 0.00 0.00 -0.356 N ATOM 130 H LIG 1 -3.831 -1.301 -6.172 0.00 0.00 +0.162 HD BRANCH 129 131 ATOM 131 C LIG 1 -2.256 -2.322 -6.850 0.00 0.00 +0.188 C ATOM 132 N LIG 1 -1.830 -3.382 -7.434 0.00 0.00 -0.269 NA ATOM 133 H LIG 1 -0.936 -3.173 -7.876 0.00 0.00 +0.190 HD BRANCH 131 134 ATOM 134 N LIG 1 -1.564 -1.167 -6.819 0.00 0.00 -0.370 N ATOM 135 H LIG 1 -0.596 -1.257 -7.086 0.00 0.00 +0.159 HD ATOM 136 H LIG 1 -1.556 -0.741 -5.878 0.00 0.00 +0.159 HD ENDBRANCH 131 134 ENDBRANCH 129 131 ENDBRANCH 128 129 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 119 126 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 108 115 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 98 105 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 92 95 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 86 89 ENDBRANCH 76 86 ENDBRANCH 8 76 TORSDOF 46