REMARK Name = BDB041903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.968 -1.503 0.637 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.275 -0.533 -0.523 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.789 -0.225 -0.717 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.148 0.887 -1.122 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.706 -1.287 -0.556 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.252 -2.430 0.125 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.918 -3.620 0.424 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.322 -4.256 1.472 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.142 -3.652 1.591 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.025 -2.536 0.745 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.706 -2.494 1.069 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.448 -1.897 1.248 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.644 -2.229 0.426 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.445 -3.172 -0.599 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.803 -3.768 -0.787 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.875 -3.428 0.039 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.865 -2.087 1.944 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.286 0.332 2.034 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.487 -0.885 1.438 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.874 -0.936 0.507 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.657 0.482 3.073 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.179 2.611 1.264 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.906 1.482 1.313 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.299 1.292 0.772 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.082 2.515 0.547 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 7.261 2.231 -0.306 0.00 0.00 +0.116 C ATOM 27 C LIG 1 8.308 3.356 -0.185 0.00 0.00 +0.135 C ATOM 28 O LIG 1 8.892 3.329 1.181 0.00 0.00 -0.371 OA ATOM 29 C LIG 1 7.695 4.114 1.577 0.00 0.00 +0.135 C ATOM 30 C LIG 1 7.734 4.753 0.164 0.00 0.00 +0.065 C ATOM 31 C LIG 1 6.518 3.139 1.824 0.00 0.00 +0.116 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -5.961 -4.287 -0.263 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -6.772 -5.195 0.436 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -7.777 -5.894 -0.237 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -7.957 -5.714 -1.611 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.131 -4.835 -2.315 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -6.129 -4.125 -1.644 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -1.500 0.719 -0.471 0.00 0.00 -0.297 N ATOM 39 H LIG 1 -1.195 1.125 -1.347 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -1.576 1.588 0.608 0.00 0.00 +0.282 C ATOM 41 O LIG 1 -2.170 1.307 1.647 0.00 0.00 -0.267 OA BRANCH 40 42 ATOM 42 C LIG 1 -0.902 2.922 0.408 0.00 0.00 +0.216 A ATOM 43 N LIG 1 -0.243 3.114 -0.761 0.00 0.00 -0.219 NA ATOM 44 C LIG 1 0.351 4.328 -0.925 0.00 0.00 +0.147 A ATOM 45 C LIG 1 0.261 5.321 0.042 0.00 0.00 +0.052 A ATOM 46 C LIG 1 -0.435 5.010 1.190 0.00 0.00 +0.115 A ATOM 47 N LIG 1 -1.022 3.822 1.396 0.00 0.00 -0.232 NA BRANCH 44 48 ATOM 48 C LIG 1 1.098 4.625 -2.218 0.00 0.00 +0.434 C ATOM 49 F LIG 1 0.296 5.197 -3.162 0.00 0.00 -0.164 F ATOM 50 F LIG 1 2.137 5.498 -2.039 0.00 0.00 -0.164 F ATOM 51 F LIG 1 1.644 3.523 -2.803 0.00 0.00 -0.164 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -6.129 -0.938 -0.687 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.567 -0.682 -2.128 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11