REMARK Name = BDB037609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.217 1.577 0.483 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.821 0.339 0.188 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -1.101 -0.819 -0.065 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.045 -1.862 -0.190 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -3.280 -1.391 -0.013 0.00 0.00 -0.172 NA ATOM 6 C LIG 1 0.382 -0.855 -0.181 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.899 0.561 -0.472 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.148 -0.046 0.095 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.196 1.618 0.410 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.870 2.497 0.963 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.921 -1.502 1.093 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.575 -1.078 2.390 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.128 -1.696 3.514 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.037 -2.733 3.353 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.567 -3.320 4.434 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.407 -3.166 2.088 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.854 -2.552 0.964 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -4.396 0.692 -0.063 0.00 0.00 +0.114 C ATOM 19 C LIG 1 -4.353 1.837 -1.071 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -5.740 2.449 -1.249 0.00 0.00 +0.162 C ATOM 21 O LIG 1 -6.572 2.349 -0.093 0.00 0.00 -0.380 OA ATOM 22 C LIG 1 -5.856 2.357 1.136 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -5.058 1.069 1.269 0.00 0.00 +0.055 C ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.349 0.717 -0.324 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.649 1.502 0.246 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.240 0.060 -1.134 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.894 -0.729 -2.006 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.682 0.359 -0.920 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.564 0.191 -1.996 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.936 0.453 -1.846 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.413 0.865 -0.592 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.540 1.017 0.486 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.177 0.763 0.326 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.879 0.256 -3.008 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.343 0.643 -4.198 0.00 0.00 -0.166 F ATOM 36 F LIG 1 9.041 0.955 -2.879 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.242 -1.047 -3.163 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.687 4.034 0.536 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.837 2.676 1.218 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.785 -3.316 -0.502 0.00 0.00 +0.128 C ATOM 41 C LIG 1 -2.954 -4.254 -0.207 0.00 0.00 +0.035 C BRANCH 40 42 ATOM 42 N LIG 1 -1.376 -3.462 -1.933 0.00 0.00 -0.274 N ATOM 43 H LIG 1 -0.822 -4.307 -2.092 0.00 0.00 +0.158 HD BRANCH 42 44 ATOM 44 C LIG 1 -2.064 -2.947 -2.961 0.00 0.00 +0.167 C ATOM 45 N LIG 1 -2.641 -2.520 -3.868 0.00 0.00 -0.174 NA ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 4 40 TORSDOF 9