REMARK Name = BDB060278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.764 -2.412 4.152 0.00 0.00 +0.231 C ATOM 2 N LIG 1 0.554 -2.218 4.748 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.623 -2.357 5.751 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.716 -2.784 4.851 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.899 -2.146 2.648 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 3.459 -3.869 1.880 0.00 0.00 +0.234 C ATOM 7 N LIG 1 3.235 -2.548 2.238 0.00 0.00 -0.305 N ATOM 8 H LIG 1 3.968 -2.095 2.777 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.564 -4.696 1.721 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.942 -4.309 1.903 0.00 0.00 +0.159 C BRANCH 10 12 ATOM 11 C LIG 1 6.051 -3.104 -0.039 0.00 0.00 +0.234 C ATOM 12 N LIG 1 5.766 -3.276 1.292 0.00 0.00 -0.302 N ATOM 13 H LIG 1 5.706 -2.370 1.732 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 6.355 -1.953 -0.368 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 6.262 -4.329 -0.982 0.00 0.00 +0.159 C BRANCH 15 17 ATOM 16 C LIG 1 4.026 -5.270 -1.687 0.00 0.00 +0.234 C ATOM 17 N LIG 1 5.208 -5.339 -0.975 0.00 0.00 -0.302 N ATOM 18 H LIG 1 5.409 -6.183 -0.455 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 3.760 -4.324 -2.427 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 3.039 -6.460 -1.445 0.00 0.00 +0.159 C BRANCH 20 22 ATOM 21 C LIG 1 0.825 -5.513 -2.051 0.00 0.00 +0.234 C ATOM 22 N LIG 1 1.881 -6.345 -2.326 0.00 0.00 -0.302 N ATOM 23 H LIG 1 1.910 -6.840 -3.208 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 0.820 -4.777 -1.057 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -0.447 -5.660 -2.941 0.00 0.00 +0.159 C BRANCH 25 27 ATOM 26 C LIG 1 -0.831 -3.238 -3.088 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -1.247 -4.480 -2.645 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -1.616 -4.445 -1.697 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -0.306 -3.038 -4.177 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -1.084 -2.092 -2.085 0.00 0.00 +0.159 C BRANCH 30 32 ATOM 31 C LIG 1 -2.357 -1.860 0.041 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -1.588 -2.606 -0.806 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -0.820 -3.039 -0.283 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -1.932 -1.688 1.191 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 -3.801 -1.444 -0.344 0.00 0.00 +0.159 C BRANCH 35 37 ATOM 36 C LIG 1 -4.411 -1.158 -2.813 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -4.005 -0.672 -1.584 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -4.063 0.333 -1.462 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -4.575 -2.355 -3.039 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -4.693 -0.058 -3.903 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -4.285 1.275 -3.435 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -3.307 1.383 -3.205 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -5.020 2.335 -2.976 0.00 0.00 +0.231 C ATOM 44 O LIG 1 -4.390 3.106 -2.240 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -6.556 2.504 -3.294 0.00 0.00 +0.144 C BRANCH 45 46 ATOM 46 N LIG 1 -7.078 3.821 -2.844 0.00 0.00 -0.280 NA ATOM 47 C LIG 1 -7.245 4.047 -1.404 0.00 0.00 +0.143 C ATOM 48 C LIG 1 -7.554 5.543 -1.362 0.00 0.00 +0.029 C ATOM 49 C LIG 1 -6.645 6.128 -2.426 0.00 0.00 +0.017 C ATOM 50 C LIG 1 -6.465 5.010 -3.444 0.00 0.00 +0.086 C BRANCH 47 51 ATOM 51 C LIG 1 -8.416 3.242 -0.805 0.00 0.00 +0.228 C ATOM 52 O LIG 1 -9.028 2.338 -1.374 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -8.740 3.559 0.484 0.00 0.00 -0.328 N ATOM 54 H LIG 1 -9.526 3.077 0.894 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 -8.326 4.329 0.994 0.00 0.00 +0.145 HD ENDBRANCH 47 51 ENDBRANCH 45 46 BRANCH 45 56 ATOM 56 C LIG 1 -6.927 2.361 -4.790 0.00 0.00 +0.031 C BRANCH 56 57 ATOM 57 C LIG 1 -8.449 2.350 -5.069 0.00 0.00 -0.015 C ATOM 58 C LIG 1 -8.982 0.912 -5.068 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -8.745 3.016 -6.415 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 45 56 ENDBRANCH 43 45 ENDBRANCH 40 41 BRANCH 40 60 ATOM 60 C LIG 1 -4.075 -0.395 -5.309 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -3.926 0.837 -6.226 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -2.151 -1.539 -6.593 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -2.716 -1.126 -5.240 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 40 60 ENDBRANCH 36 40 ENDBRANCH 35 37 BRANCH 35 64 ATOM 64 C LIG 1 -4.792 -2.621 -0.166 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -4.922 -3.119 1.298 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -6.371 -3.524 1.593 0.00 0.00 +0.007 C ATOM 67 C LIG 1 -4.004 -4.312 1.590 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 35 64 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 68 ATOM 68 C LIG 1 0.243 -1.321 -1.876 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C LIG 1 0.082 0.107 -1.331 0.00 0.00 -0.015 C ATOM 70 C LIG 1 1.429 0.627 -0.836 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -0.461 1.046 -2.408 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 30 68 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 72 ATOM 72 C LIG 1 -0.241 -5.966 -4.436 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 -1.506 -6.461 -5.154 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 -2.627 -5.425 -5.292 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 -3.805 -6.040 -5.907 0.00 0.00 -0.356 N ATOM 76 H LIG 1 -3.503 -6.775 -6.545 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 -4.770 -6.565 -5.116 0.00 0.00 +0.188 C ATOM 78 N LIG 1 -4.962 -7.828 -5.018 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 -5.775 -7.953 -4.400 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 -5.525 -5.638 -4.486 0.00 0.00 -0.370 N ATOM 81 H LIG 1 -5.435 -4.770 -5.012 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 -5.107 -5.391 -3.588 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 25 72 ENDBRANCH 21 25 ENDBRANCH 20 22 BRANCH 20 83 ATOM 83 C LIG 1 3.714 -7.835 -1.647 0.00 0.00 +0.034 C BRANCH 83 84 ATOM 84 C LIG 1 2.858 -9.063 -1.250 0.00 0.00 -0.015 C ATOM 85 C LIG 1 1.696 -9.355 -2.204 0.00 0.00 +0.007 C ATOM 86 C LIG 1 3.756 -10.306 -1.182 0.00 0.00 +0.007 C ENDBRANCH 83 84 ENDBRANCH 20 83 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 87 ATOM 87 C LIG 1 6.713 -3.855 -2.383 0.00 0.00 +0.034 C BRANCH 87 88 ATOM 88 C LIG 1 7.064 -4.950 -3.412 0.00 0.00 -0.015 C ATOM 89 C LIG 1 8.064 -5.976 -2.881 0.00 0.00 +0.007 C ATOM 90 C LIG 1 7.617 -4.293 -4.680 0.00 0.00 +0.007 C ENDBRANCH 87 88 ENDBRANCH 15 87 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 91 ATOM 91 C LIG 1 5.329 -4.569 3.361 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 6.774 -5.034 3.558 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 6.940 -6.031 4.710 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 6.344 -5.545 5.942 0.00 0.00 -0.356 N ATOM 95 H LIG 1 5.751 -4.728 5.847 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 6.092 -6.294 7.034 0.00 0.00 +0.188 C ATOM 97 N LIG 1 5.209 -5.967 7.907 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 4.806 -5.059 7.662 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 6.784 -7.431 7.205 0.00 0.00 -0.370 N ATOM 100 H LIG 1 6.767 -8.051 6.414 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 6.385 -7.912 8.010 0.00 0.00 +0.159 HD ENDBRANCH 96 99 ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 10 91 ENDBRANCH 6 10 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 102 ATOM 102 C LIG 1 -0.497 -1.304 4.291 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 C LIG 1 -0.196 0.104 4.864 0.00 0.00 +0.234 C ATOM 104 N LIG 1 -1.023 1.158 4.573 0.00 0.00 -0.302 N ATOM 105 H LIG 1 -0.706 2.009 5.033 0.00 0.00 +0.150 HD ATOM 106 O LIG 1 0.724 0.297 5.670 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 C LIG 1 -1.768 1.396 3.312 0.00 0.00 +0.163 C BRANCH 107 108 ATOM 108 C LIG 1 -0.771 2.219 2.436 0.00 0.00 +0.234 C ATOM 109 N LIG 1 -1.268 3.206 1.612 0.00 0.00 -0.302 N ATOM 110 H LIG 1 -2.261 3.405 1.679 0.00 0.00 +0.150 HD ATOM 111 O LIG 1 0.440 1.987 2.468 0.00 0.00 -0.274 OA BRANCH 109 112 ATOM 112 C LIG 1 -0.494 4.445 1.468 0.00 0.00 +0.161 C ATOM 113 C LIG 1 -1.354 5.545 2.105 0.00 0.00 +0.234 C ATOM 114 O LIG 1 -2.581 5.405 2.174 0.00 0.00 -0.274 OA ATOM 115 N LIG 1 -0.794 6.700 2.529 0.00 0.00 -0.302 N ATOM 116 H LIG 1 -1.498 7.310 2.957 0.00 0.00 +0.150 HD ATOM 117 C LIG 1 0.601 6.970 2.937 0.00 0.00 +0.170 C ATOM 118 C LIG 1 0.763 6.547 4.433 0.00 0.00 +0.237 C ATOM 119 O LIG 1 -0.240 6.194 5.068 0.00 0.00 -0.274 OA ATOM 120 N LIG 1 1.995 6.596 5.065 0.00 0.00 -0.286 N ATOM 121 C LIG 1 3.320 6.873 4.502 0.00 0.00 +0.165 C ATOM 122 C LIG 1 3.647 8.198 5.222 0.00 0.00 +0.070 C ATOM 123 C LIG 1 3.195 7.905 6.652 0.00 0.00 +0.186 C ATOM 124 F LIG 1 4.187 7.230 7.298 0.00 0.00 -0.244 F ATOM 125 C LIG 1 4.501 5.891 4.804 0.00 0.00 +0.234 C ATOM 126 O LIG 1 5.653 6.350 4.902 0.00 0.00 -0.274 OA ATOM 127 N LIG 1 4.477 4.537 4.817 0.00 0.00 -0.302 N ATOM 128 H LIG 1 5.419 4.228 5.064 0.00 0.00 +0.150 HD ATOM 129 C LIG 1 3.558 3.469 4.437 0.00 0.00 +0.159 C ATOM 130 C LIG 1 3.287 3.517 2.923 0.00 0.00 +0.234 C ATOM 131 O LIG 1 2.749 4.481 2.382 0.00 0.00 -0.274 OA ATOM 132 N LIG 1 3.674 2.438 2.168 0.00 0.00 -0.300 N ATOM 133 H LIG 1 3.256 2.586 1.255 0.00 0.00 +0.150 HD ATOM 134 C LIG 1 5.112 2.099 2.049 0.00 0.00 +0.187 C ATOM 135 C LIG 1 5.551 2.469 0.609 0.00 0.00 +0.236 C ATOM 136 O LIG 1 6.579 3.110 0.396 0.00 0.00 -0.274 OA ATOM 137 N LIG 1 4.747 1.916 -0.361 0.00 0.00 -0.305 N ATOM 138 H LIG 1 3.993 1.296 -0.088 0.00 0.00 +0.149 HD ATOM 139 C LIG 1 4.908 2.173 -1.777 0.00 0.00 +0.200 C ATOM 140 C LIG 1 3.753 3.058 -2.230 0.00 0.00 +0.231 C ATOM 141 O LIG 1 3.268 3.974 -1.558 0.00 0.00 -0.274 OA ATOM 142 N LIG 1 3.191 2.824 -3.459 0.00 0.00 -0.303 N ATOM 143 H LIG 1 2.401 3.452 -3.530 0.00 0.00 +0.149 HD ATOM 144 C LIG 1 3.961 2.908 -4.710 0.00 0.00 +0.159 C ATOM 145 C LIG 1 3.006 3.449 -5.812 0.00 0.00 +0.234 C ATOM 146 O LIG 1 3.134 3.242 -7.011 0.00 0.00 -0.274 OA ATOM 147 N LIG 1 1.946 4.223 -5.349 0.00 0.00 -0.302 N ATOM 148 H LIG 1 1.220 4.074 -6.043 0.00 0.00 +0.150 HD ATOM 149 C LIG 1 2.136 5.692 -5.314 0.00 0.00 +0.164 C ATOM 150 C LIG 1 0.813 6.457 -5.157 0.00 0.00 +0.090 C ATOM 151 C LIG 1 -0.059 6.138 -3.987 0.00 0.00 +0.085 A ATOM 152 N LIG 1 -1.094 6.993 -3.687 0.00 0.00 -0.134 NA ATOM 153 N LIG 1 -1.696 6.563 -2.591 0.00 0.00 -0.065 NA ATOM 154 N LIG 1 -1.049 5.465 -2.175 0.00 0.00 -0.251 N ATOM 155 C LIG 1 -1.380 4.840 -0.912 0.00 0.00 +0.147 C ATOM 156 C LIG 1 -0.077 5.107 -3.072 0.00 0.00 +0.133 A ATOM 157 C LIG 1 2.002 6.965 6.486 0.00 0.00 +0.145 C ATOM 158 C LIG 1 -0.163 4.796 0.023 0.00 0.00 +0.055 C BRANCH 149 159 ATOM 159 C LIG 1 3.258 6.181 -4.360 0.00 0.00 +0.231 C ATOM 160 O LIG 1 4.444 6.076 -4.669 0.00 0.00 -0.274 OA ATOM 161 N LIG 1 2.925 6.624 -3.120 0.00 0.00 -0.328 N ATOM 162 H LIG 1 2.028 6.500 -2.672 0.00 0.00 +0.145 HD ATOM 163 H LIG 1 3.701 6.827 -2.497 0.00 0.00 +0.145 HD ENDBRANCH 149 159 BRANCH 134 164 ATOM 164 C LIG 1 5.406 0.593 2.277 0.00 0.00 +0.141 C ATOM 165 C LIG 1 6.896 0.264 2.141 0.00 0.00 +0.040 C BRANCH 164 166 ATOM 166 O LIG 1 4.976 0.166 3.580 0.00 0.00 -0.390 OA ATOM 167 H LIG 1 5.658 0.433 4.224 0.00 0.00 +0.210 HD ENDBRANCH 164 166 ENDBRANCH 134 164 BRANCH 117 168 ATOM 168 C LIG 1 0.882 8.454 2.728 0.00 0.00 +0.152 C BRANCH 168 169 ATOM 169 C LIG 1 0.162 9.313 3.734 0.00 0.00 +0.307 C ATOM 170 O LIG 1 0.679 9.947 4.636 0.00 0.00 -0.251 OA BRANCH 169 171 ATOM 171 O LIG 1 -1.175 9.333 3.536 0.00 0.00 -0.481 OA ATOM 172 H LIG 1 -1.515 9.926 4.245 0.00 0.00 +0.295 HD ENDBRANCH 169 171 ENDBRANCH 168 169 ENDBRANCH 117 168 BRANCH 129 173 ATOM 173 C LIG 1 2.261 3.335 5.237 0.00 0.00 +0.043 C BRANCH 173 174 ATOM 174 C LIG 1 2.503 3.047 6.712 0.00 0.00 +0.123 C BRANCH 174 175 ATOM 175 C LIG 1 1.228 3.137 7.513 0.00 0.00 +0.305 C ATOM 176 O LIG 1 0.883 4.130 8.136 0.00 0.00 -0.251 OA BRANCH 175 177 ATOM 177 O LIG 1 0.503 1.998 7.514 0.00 0.00 -0.481 OA ATOM 178 H LIG 1 0.829 1.275 6.929 0.00 0.00 +0.295 HD ENDBRANCH 175 177 ENDBRANCH 174 175 ENDBRANCH 173 174 ENDBRANCH 129 173 BRANCH 144 179 ATOM 179 C LIG 1 4.614 1.588 -5.141 0.00 0.00 +0.043 C BRANCH 179 180 ATOM 180 C LIG 1 3.623 0.433 -5.325 0.00 0.00 +0.123 C BRANCH 180 181 ATOM 181 C LIG 1 4.329 -0.860 -5.635 0.00 0.00 +0.305 C ATOM 182 O LIG 1 4.095 -1.934 -5.110 0.00 0.00 -0.251 OA BRANCH 181 183 ATOM 183 O LIG 1 5.232 -0.757 -6.620 0.00 0.00 -0.481 OA ATOM 184 H LIG 1 5.555 -1.673 -6.745 0.00 0.00 +0.295 HD ENDBRANCH 181 183 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 144 179 ENDBRANCH 109 112 ENDBRANCH 107 108 BRANCH 107 185 ATOM 185 C LIG 1 -3.093 2.096 3.667 0.00 0.00 +0.067 C BRANCH 185 186 ATOM 186 C LIG 1 -4.293 1.543 2.931 0.00 0.00 -0.045 A ATOM 187 C LIG 1 -4.631 1.949 1.635 0.00 0.00 +0.004 A ATOM 188 C LIG 1 -5.755 1.408 0.996 0.00 0.00 +0.000 A ATOM 189 C LIG 1 -6.556 0.470 1.644 0.00 0.00 +0.000 A ATOM 190 C LIG 1 -6.234 0.071 2.937 0.00 0.00 +0.000 A ATOM 191 C LIG 1 -5.108 0.595 3.570 0.00 0.00 +0.004 A ENDBRANCH 185 186 ENDBRANCH 107 185 ENDBRANCH 104 107 ENDBRANCH 102 103 BRANCH 102 192 ATOM 192 C LIG 1 -1.871 -1.792 4.768 0.00 0.00 +0.041 C BRANCH 192 193 ATOM 193 C LIG 1 -2.000 -1.871 6.297 0.00 0.00 +0.098 C BRANCH 193 194 ATOM 194 C LIG 1 -3.416 -1.595 6.744 0.00 0.00 +0.211 C ATOM 195 O LIG 1 -4.409 -1.883 6.085 0.00 0.00 -0.276 OA ATOM 196 N LIG 1 -3.534 -1.009 7.967 0.00 0.00 -0.329 N ATOM 197 H LIG 1 -2.762 -0.533 8.425 0.00 0.00 +0.145 HD ATOM 198 H LIG 1 -4.464 -0.706 8.227 0.00 0.00 +0.145 HD ENDBRANCH 193 194 ENDBRANCH 192 193 ENDBRANCH 102 192 ENDBRANCH 2 102 TORSDOF 67