REMARK Name = BDB040988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.698 -2.569 0.013 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.365 -2.194 -0.222 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.911 -0.890 -0.200 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.499 -0.985 -0.141 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.894 -2.268 -0.191 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -1.832 0.277 -0.179 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -3.242 -0.188 -0.607 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.238 -2.977 -0.459 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.649 -1.524 0.060 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.777 -1.664 0.544 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.732 0.906 1.207 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.376 2.266 1.304 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.286 2.898 2.547 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.560 2.183 3.703 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.477 2.791 4.894 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.921 0.845 3.639 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.008 0.208 2.397 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.116 -4.256 -1.072 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.128 -4.761 -1.897 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.968 -6.000 -2.523 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.207 -6.728 -2.348 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.229 -6.217 -1.552 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.077 -4.979 -0.925 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.267 0.838 -0.408 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.983 0.649 0.292 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.435 1.841 -1.339 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.749 1.945 -2.349 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.535 2.799 -1.081 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.771 3.303 0.204 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -6.787 4.250 0.412 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.562 4.670 -0.684 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -7.328 4.162 -1.966 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.304 3.240 -2.166 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.012 4.858 1.778 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.569 4.069 2.795 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -8.324 5.106 2.044 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.372 6.054 1.920 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -2.945 -3.820 2.146 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.085 -3.844 0.630 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.492 0.144 -0.005 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 N LIG 1 2.851 -0.276 -0.383 0.00 0.00 -0.309 NA ATOM 42 H LIG 1 2.728 -1.067 -1.030 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 3.614 -0.800 0.772 0.00 0.00 +0.100 C BRANCH 43 44 ATOM 44 C LIG 1 4.241 0.308 1.636 0.00 0.00 +0.122 C BRANCH 44 45 ATOM 45 N LIG 1 5.063 1.208 0.852 0.00 0.00 -0.280 N ATOM 46 H LIG 1 4.591 1.822 0.202 0.00 0.00 +0.152 HD ATOM 47 C LIG 1 6.308 0.842 0.435 0.00 0.00 +0.401 C ATOM 48 O LIG 1 6.932 -0.127 0.843 0.00 0.00 -0.226 OA BRANCH 47 49 ATOM 49 O LIG 1 6.712 1.706 -0.530 0.00 0.00 -0.445 OA BRANCH 49 50 ATOM 50 C LIG 1 7.994 1.536 -1.189 0.00 0.00 +0.107 C ATOM 51 C LIG 1 8.058 0.207 -1.954 0.00 0.00 +0.055 C ATOM 52 C LIG 1 9.154 1.680 -0.198 0.00 0.00 +0.055 C ATOM 53 C LIG 1 8.072 2.689 -2.203 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 13