REMARK Name = BDB027414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.473 -0.014 2.099 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.745 0.578 2.115 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.882 -0.231 2.312 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.742 -1.601 2.520 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.523 -2.181 2.539 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.440 -1.389 2.336 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.886 -2.514 2.730 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.805 -3.860 2.320 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.874 -4.732 2.511 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.764 -6.004 2.100 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.042 -4.292 3.116 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.070 -5.132 3.299 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.154 -2.975 3.542 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.083 -2.093 3.350 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 2.530 -0.279 0.402 0.00 0.00 +0.075 C ATOM 16 C LIG 1 1.268 0.642 0.515 0.00 0.00 +0.133 C ATOM 17 N LIG 1 0.660 0.766 1.863 0.00 0.00 -0.326 N ATOM 18 C LIG 1 1.581 0.943 2.989 0.00 0.00 +0.105 C ATOM 19 C LIG 1 2.771 -0.001 2.941 0.00 0.00 +0.021 C ATOM 20 C LIG 1 3.475 0.056 1.588 0.00 0.00 +0.031 C BRANCH 15 25 ATOM 21 C LIG 1 4.773 0.117 -3.289 0.00 0.00 +0.017 A ATOM 22 C LIG 1 5.289 -0.362 -2.093 0.00 0.00 +0.135 A ATOM 23 CL LIG 1 6.915 -0.904 -1.916 0.00 0.00 -0.062 Cl ATOM 24 N LIG 1 4.589 -0.466 -0.941 0.00 0.00 -0.238 NA ATOM 25 C LIG 1 3.290 -0.071 -0.929 0.00 0.00 +0.064 A ATOM 26 C LIG 1 2.674 0.382 -2.093 0.00 0.00 +0.026 A ATOM 27 C LIG 1 3.422 0.479 -3.269 0.00 0.00 +0.011 A BRANCH 21 29 ATOM 28 C LIG 1 5.500 -1.077 -5.374 0.00 0.00 +0.043 C ATOM 29 C LIG 1 5.588 0.201 -4.555 0.00 0.00 +0.144 C BRANCH 29 30 ATOM 30 O LIG 1 5.131 1.284 -5.373 0.00 0.00 -0.387 OA ATOM 31 H LIG 1 5.191 2.094 -4.839 0.00 0.00 +0.210 HD ENDBRANCH 29 30 ENDBRANCH 21 29 ENDBRANCH 15 25 BRANCH 15 32 ATOM 32 N LIG 1 2.173 -1.718 0.501 0.00 0.00 -0.319 NA ATOM 33 H LIG 1 1.593 -1.975 -0.293 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 3.032 -2.253 0.396 0.00 0.00 +0.119 HD ENDBRANCH 15 32 ENDBRANCH 1 17 BRANCH 2 35 ATOM 35 C LIG 1 -1.936 2.065 1.942 0.00 0.00 +0.161 C BRANCH 35 36 ATOM 36 N LIG 1 -1.949 2.466 0.551 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -2.977 2.305 -0.334 0.00 0.00 +0.166 A ATOM 38 C LIG 1 -2.538 2.904 -1.505 0.00 0.00 +0.147 A ATOM 39 C LIG 1 -3.423 2.878 -2.595 0.00 0.00 +0.147 A ATOM 40 N LIG 1 -4.633 2.301 -2.432 0.00 0.00 -0.219 NA ATOM 41 C LIG 1 -4.923 1.751 -1.233 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -1.277 3.444 -1.340 0.00 0.00 -0.231 NA ATOM 43 N LIG 1 -4.160 1.701 -0.124 0.00 0.00 -0.216 NA ATOM 44 C LIG 1 -0.977 3.193 -0.081 0.00 0.00 +0.202 A BRANCH 39 45 ATOM 45 N LIG 1 -3.125 3.436 -3.831 0.00 0.00 -0.341 N ATOM 46 H LIG 1 -3.960 3.639 -4.363 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -2.412 4.156 -3.780 0.00 0.00 +0.144 HD ENDBRANCH 39 45 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9