REMARK Name = BDB062743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.221 -1.399 -1.446 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.449 -2.341 -2.398 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.252 -2.022 -3.576 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.981 -3.546 -1.974 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.542 -4.083 -2.731 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.909 -4.104 -0.627 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -4.768 -3.488 0.208 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.996 -2.484 0.896 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.514 -4.006 0.278 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.057 -3.557 1.074 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.513 -4.397 -0.755 0.00 0.00 +0.169 C ATOM 12 C LIG 1 -1.233 -3.675 -0.266 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.200 -2.437 -0.243 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.187 -4.329 0.294 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.586 -3.685 0.502 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.123 -5.755 0.472 0.00 0.00 +0.163 C ATOM 17 C LIG 1 0.466 -6.318 -0.922 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -0.378 -6.339 -1.825 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.735 -6.710 -1.218 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.857 -7.059 -2.165 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.967 -6.473 -0.456 0.00 0.00 +0.165 C ATOM 22 C LIG 1 4.071 -6.193 -1.489 0.00 0.00 +0.234 C ATOM 23 O LIG 1 4.555 -7.108 -2.163 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.495 -4.922 -1.730 0.00 0.00 -0.302 N ATOM 25 H LIG 1 5.263 -4.918 -2.401 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.816 -3.625 -1.588 0.00 0.00 +0.159 C ATOM 27 C LIG 1 3.579 -3.189 -0.113 0.00 0.00 +0.237 C ATOM 28 O LIG 1 2.431 -3.151 0.347 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 4.685 -2.841 0.655 0.00 0.00 -0.288 N ATOM 30 C LIG 1 6.038 -3.385 0.456 0.00 0.00 +0.162 C ATOM 31 C LIG 1 6.788 -3.053 1.746 0.00 0.00 +0.033 C ATOM 32 C LIG 1 5.687 -3.060 2.793 0.00 0.00 +0.021 C ATOM 33 C LIG 1 6.815 -2.953 -0.797 0.00 0.00 +0.234 C ATOM 34 O LIG 1 7.312 -3.815 -1.534 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.038 -1.659 -1.130 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.454 -1.587 -2.053 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.598 -0.376 -0.548 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.418 0.154 -1.416 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.987 -0.515 -2.364 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.721 1.298 -1.164 0.00 0.00 -0.300 N ATOM 41 H LIG 1 4.076 1.458 -1.933 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 4.966 2.512 -0.334 0.00 0.00 +0.187 C ATOM 43 C LIG 1 6.038 3.387 -1.032 0.00 0.00 +0.236 C ATOM 44 O LIG 1 6.788 2.920 -1.892 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 6.220 4.696 -0.703 0.00 0.00 -0.302 N ATOM 46 H LIG 1 6.940 5.083 -1.311 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 5.171 5.696 -0.409 0.00 0.00 +0.163 C ATOM 48 C LIG 1 4.675 6.275 -1.748 0.00 0.00 +0.234 C ATOM 49 O LIG 1 5.369 6.179 -2.769 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 3.462 6.862 -1.896 0.00 0.00 -0.302 N ATOM 51 H LIG 1 3.392 7.195 -2.855 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.501 7.538 -1.002 0.00 0.00 +0.168 C ATOM 53 C LIG 1 2.148 6.894 0.349 0.00 0.00 +0.101 C ATOM 54 S LIG 1 1.080 5.413 0.166 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -0.466 6.052 0.924 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.091 7.205 0.140 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -0.420 8.100 -0.386 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.443 7.274 0.024 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.781 8.110 -0.448 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.497 6.448 0.627 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.759 6.668 -0.231 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -5.102 7.805 -0.573 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 -5.549 5.641 -0.642 0.00 0.00 -0.302 N ATOM 64 H LIG 1 -6.276 6.000 -1.254 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 -5.293 4.193 -0.801 0.00 0.00 +0.168 C ATOM 66 C LIG 1 -5.290 3.434 0.544 0.00 0.00 +0.235 C ATOM 67 O LIG 1 -4.901 3.969 1.587 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -5.654 2.122 0.644 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -5.554 1.863 1.615 0.00 0.00 +0.150 HD ATOM 70 C LIG 1 -6.747 1.367 -0.014 0.00 0.00 +0.159 C ATOM 71 C LIG 1 -6.620 1.062 -1.531 0.00 0.00 +0.234 C ATOM 72 O LIG 1 -6.084 1.831 -2.327 0.00 0.00 -0.274 OA ATOM 73 C LIG 1 4.501 -2.461 2.049 0.00 0.00 +0.109 C ATOM 74 N LIG 1 -7.216 -0.058 -2.048 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -7.055 -0.096 -3.054 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 76 ATOM 76 C LIG 1 2.879 9.019 -0.816 0.00 0.00 +0.232 C ATOM 77 O LIG 1 3.974 9.498 -1.105 0.00 0.00 -0.274 OA ATOM 78 N LIG 1 1.891 9.808 -0.300 0.00 0.00 -0.328 N ATOM 79 H LIG 1 2.065 10.808 -0.231 0.00 0.00 +0.145 HD ATOM 80 H LIG 1 0.916 9.504 -0.316 0.00 0.00 +0.145 HD ENDBRANCH 52 76 BRANCH 42 81 ATOM 81 C LIG 1 5.173 2.169 1.156 0.00 0.00 +0.141 C ATOM 82 C LIG 1 5.206 3.363 2.096 0.00 0.00 +0.040 C BRANCH 81 83 ATOM 83 O LIG 1 4.082 1.339 1.599 0.00 0.00 -0.390 OA ATOM 84 H LIG 1 3.847 0.745 0.861 0.00 0.00 +0.210 HD ENDBRANCH 81 83 ENDBRANCH 42 81 BRANCH 1 85 ATOM 85 C LIG 1 -8.640 -1.879 -1.095 0.00 0.00 +0.034 C BRANCH 85 87 ATOM 86 C LIG 1 -9.432 -3.048 -3.258 0.00 0.00 +0.007 C ATOM 87 C LIG 1 -9.726 -1.994 -2.188 0.00 0.00 -0.015 C ATOM 88 C LIG 1 -10.096 -0.660 -2.835 0.00 0.00 +0.007 C ENDBRANCH 85 87 ENDBRANCH 1 85 BRANCH 6 89 ATOM 89 C LIG 1 -5.912 -5.642 -0.624 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 -5.991 -6.343 0.718 0.00 0.00 -0.045 A ATOM 91 C LIG 1 -6.651 -5.799 1.827 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -6.714 -6.503 3.033 0.00 0.00 +0.045 A ATOM 93 C LIG 1 -6.136 -7.760 3.133 0.00 0.00 +0.117 A ATOM 94 C LIG 1 -5.493 -8.333 2.044 0.00 0.00 +0.045 A ATOM 95 C LIG 1 -5.422 -7.623 0.841 0.00 0.00 +0.007 A BRANCH 93 96 ATOM 96 O LIG 1 -6.232 -8.409 4.328 0.00 0.00 -0.507 OA ATOM 97 H LIG 1 -5.867 -9.303 4.224 0.00 0.00 +0.292 HD ENDBRANCH 93 96 ENDBRANCH 89 90 ENDBRANCH 6 89 BRANCH 70 98 ATOM 98 C LIG 1 -8.161 1.844 0.389 0.00 0.00 +0.033 C BRANCH 98 99 ATOM 99 C LIG 1 -8.549 3.253 -0.068 0.00 0.00 +0.023 C BRANCH 99 100 ATOM 100 C LIG 1 -9.924 3.723 0.422 0.00 0.00 +0.115 C BRANCH 100 101 ATOM 101 N LIG 1 -11.023 2.904 -0.055 0.00 0.00 -0.356 N ATOM 102 H LIG 1 -11.142 2.025 0.436 0.00 0.00 +0.162 HD BRANCH 101 103 ATOM 103 C LIG 1 -11.418 2.877 -1.345 0.00 0.00 +0.188 C ATOM 104 N LIG 1 -10.861 3.528 -2.296 0.00 0.00 -0.269 NA ATOM 105 H LIG 1 -11.327 3.317 -3.179 0.00 0.00 +0.190 HD BRANCH 103 106 ATOM 106 N LIG 1 -12.505 2.097 -1.509 0.00 0.00 -0.370 N ATOM 107 H LIG 1 -12.969 2.221 -2.402 0.00 0.00 +0.159 HD ATOM 108 H LIG 1 -13.165 2.234 -0.749 0.00 0.00 +0.159 HD ENDBRANCH 103 106 ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 70 98 BRANCH 11 109 ATOM 109 C LIG 1 -2.707 -3.985 -2.212 0.00 0.00 +0.152 C BRANCH 109 110 ATOM 110 C LIG 1 -3.252 -5.122 -3.033 0.00 0.00 +0.307 C ATOM 111 O LIG 1 -4.421 -5.181 -3.385 0.00 0.00 -0.251 OA BRANCH 110 112 ATOM 112 O LIG 1 -2.397 -6.119 -3.314 0.00 0.00 -0.481 OA ATOM 113 H LIG 1 -1.484 -6.057 -2.937 0.00 0.00 +0.295 HD ENDBRANCH 110 112 ENDBRANCH 109 110 ENDBRANCH 11 109 BRANCH 65 114 ATOM 114 C LIG 1 -4.038 3.842 -1.618 0.00 0.00 +0.097 C BRANCH 114 115 ATOM 115 S LIG 1 -4.160 4.410 -3.351 0.00 0.00 -0.176 S ATOM 116 H LIG 1 -5.070 3.486 -3.713 0.00 0.00 +0.102 HD ENDBRANCH 114 115 ENDBRANCH 65 114 BRANCH 60 117 ATOM 117 C LIG 1 -3.750 6.769 2.117 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C LIG 1 -3.792 8.238 2.497 0.00 0.00 -0.045 A ATOM 119 C LIG 1 -2.652 8.876 3.006 0.00 0.00 +0.007 A ATOM 120 C LIG 1 -2.690 10.234 3.341 0.00 0.00 +0.045 A ATOM 121 C LIG 1 -3.866 10.954 3.177 0.00 0.00 +0.117 A ATOM 122 C LIG 1 -5.011 10.338 2.684 0.00 0.00 +0.045 A ATOM 123 C LIG 1 -4.971 8.981 2.344 0.00 0.00 +0.007 A BRANCH 121 124 ATOM 124 O LIG 1 -3.857 12.274 3.517 0.00 0.00 -0.507 OA ATOM 125 H LIG 1 -4.748 12.631 3.365 0.00 0.00 +0.292 HD ENDBRANCH 121 124 ENDBRANCH 117 118 ENDBRANCH 60 117 BRANCH 16 126 ATOM 126 C LIG 1 -0.962 -6.571 1.199 0.00 0.00 +0.067 C BRANCH 126 127 ATOM 127 C LIG 1 -0.379 -7.755 1.940 0.00 0.00 -0.045 A ATOM 128 C LIG 1 0.046 -7.619 3.271 0.00 0.00 +0.007 A ATOM 129 C LIG 1 0.621 -8.702 3.941 0.00 0.00 +0.045 A ATOM 130 C LIG 1 0.778 -9.916 3.282 0.00 0.00 +0.117 A ATOM 131 C LIG 1 0.355 -10.074 1.967 0.00 0.00 +0.045 A ATOM 132 C LIG 1 -0.229 -8.992 1.298 0.00 0.00 +0.007 A BRANCH 130 133 ATOM 133 O LIG 1 1.365 -10.933 3.970 0.00 0.00 -0.507 OA ATOM 134 H LIG 1 1.329 -11.740 3.427 0.00 0.00 +0.292 HD ENDBRANCH 130 133 ENDBRANCH 126 127 ENDBRANCH 16 126 BRANCH 21 135 ATOM 135 C LIG 1 3.323 -7.720 0.381 0.00 0.00 +0.086 C BRANCH 135 136 ATOM 136 C LIG 1 4.363 -7.438 1.410 0.00 0.00 +0.038 A ATOM 137 N LIG 1 4.116 -7.475 2.767 0.00 0.00 -0.348 N ATOM 138 H LIG 1 3.270 -7.791 3.217 0.00 0.00 +0.166 HD ATOM 139 C LIG 1 5.283 -7.148 3.403 0.00 0.00 +0.196 A ATOM 140 N LIG 1 6.242 -6.888 2.547 0.00 0.00 -0.244 NA ATOM 141 C LIG 1 5.697 -7.115 1.309 0.00 0.00 +0.133 A ENDBRANCH 135 136 ENDBRANCH 21 135 BRANCH 47 142 ATOM 142 C LIG 1 5.699 6.790 0.542 0.00 0.00 +0.067 C BRANCH 142 143 ATOM 143 C LIG 1 7.087 7.307 0.233 0.00 0.00 -0.045 A ATOM 144 C LIG 1 8.200 6.788 0.915 0.00 0.00 +0.007 A ATOM 145 C LIG 1 9.486 7.254 0.630 0.00 0.00 +0.045 A ATOM 146 C LIG 1 9.667 8.231 -0.339 0.00 0.00 +0.117 A ATOM 147 C LIG 1 8.579 8.754 -1.029 0.00 0.00 +0.045 A ATOM 148 C LIG 1 7.288 8.295 -0.739 0.00 0.00 +0.007 A BRANCH 146 149 ATOM 149 O LIG 1 10.939 8.655 -0.581 0.00 0.00 -0.507 OA ATOM 150 H LIG 1 10.908 9.277 -1.325 0.00 0.00 +0.292 HD ENDBRANCH 146 149 ENDBRANCH 142 143 ENDBRANCH 47 142 BRANCH 26 151 ATOM 151 C LIG 1 2.541 -3.490 -2.447 0.00 0.00 +0.034 C BRANCH 151 152 ATOM 152 C LIG 1 2.791 -3.177 -3.942 0.00 0.00 -0.015 C ATOM 153 C LIG 1 3.547 -4.282 -4.682 0.00 0.00 +0.007 C ATOM 154 C LIG 1 1.450 -2.915 -4.636 0.00 0.00 +0.007 C ENDBRANCH 151 152 ENDBRANCH 26 151 BRANCH 37 155 ATOM 155 C LIG 1 7.830 0.539 -0.512 0.00 0.00 +0.033 C BRANCH 155 156 ATOM 156 C LIG 1 8.958 -0.011 0.370 0.00 0.00 +0.023 C BRANCH 156 157 ATOM 157 C LIG 1 10.088 1.010 0.529 0.00 0.00 +0.115 C BRANCH 157 158 ATOM 158 N LIG 1 11.060 0.541 1.507 0.00 0.00 -0.356 N ATOM 159 H LIG 1 11.631 -0.229 1.193 0.00 0.00 +0.162 HD BRANCH 158 160 ATOM 160 C LIG 1 10.817 0.571 2.835 0.00 0.00 +0.188 C ATOM 161 N LIG 1 9.791 1.111 3.378 0.00 0.00 -0.269 NA ATOM 162 H LIG 1 9.845 1.000 4.393 0.00 0.00 +0.190 HD BRANCH 160 163 ATOM 163 N LIG 1 11.808 -0.021 3.533 0.00 0.00 -0.370 N ATOM 164 H LIG 1 11.805 0.182 4.525 0.00 0.00 +0.159 HD ATOM 165 H LIG 1 12.719 0.189 3.139 0.00 0.00 +0.159 HD ENDBRANCH 160 163 ENDBRANCH 158 160 ENDBRANCH 157 158 ENDBRANCH 156 157 ENDBRANCH 155 156 ENDBRANCH 37 155 TORSDOF 38