REMARK Name = BDB027408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.971 -0.108 -0.486 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.350 -0.666 0.640 0.00 0.00 +0.053 A ATOM 3 C LIG 1 1.156 -1.502 1.423 0.00 0.00 +0.134 A ATOM 4 N LIG 1 2.442 -1.844 1.169 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 3.013 -1.331 0.063 0.00 0.00 +0.071 A ATOM 6 C LIG 1 2.310 -0.464 -0.772 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.402 -1.758 -0.199 0.00 0.00 +0.003 A ATOM 8 C LIG 1 5.347 -0.917 -0.808 0.00 0.00 +0.052 A ATOM 9 C LIG 1 6.651 -1.358 -1.058 0.00 0.00 +0.166 A ATOM 10 F LIG 1 7.499 -0.488 -1.624 0.00 0.00 -0.202 F ATOM 11 C LIG 1 7.060 -2.646 -0.716 0.00 0.00 +0.162 A ATOM 12 C LIG 1 6.140 -3.485 -0.089 0.00 0.00 +0.049 A ATOM 13 C LIG 1 4.834 -3.047 0.165 0.00 0.00 +0.014 A BRANCH 11 14 ATOM 14 O LIG 1 8.292 -3.201 -0.913 0.00 0.00 -0.431 OA BRANCH 14 15 ATOM 15 C LIG 1 9.183 -2.506 -1.765 0.00 0.00 +0.541 C ATOM 16 F LIG 1 8.651 -2.437 -3.004 0.00 0.00 -0.166 F ATOM 17 F LIG 1 10.299 -3.273 -1.875 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 18 ATOM 18 N LIG 1 -0.965 -0.464 1.027 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -2.079 -0.625 0.083 0.00 0.00 +0.133 C ATOM 20 C LIG 1 -3.308 -1.266 0.809 0.00 0.00 +0.075 C ATOM 21 C LIG 1 -3.483 -0.646 2.233 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.690 0.653 2.404 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -1.189 0.408 2.184 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 C LIG 1 -4.539 -1.012 -0.077 0.00 0.00 +0.064 A ATOM 25 N LIG 1 -5.220 0.146 0.112 0.00 0.00 -0.238 NA ATOM 26 C LIG 1 -6.284 0.379 -0.684 0.00 0.00 +0.130 A ATOM 27 CL LIG 1 -7.094 1.860 -0.372 0.00 0.00 -0.062 Cl ATOM 28 C LIG 1 -6.715 -0.470 -1.687 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -6.000 -1.643 -1.893 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -4.898 -1.916 -1.086 0.00 0.00 +0.025 A ENDBRANCH 20 24 BRANCH 20 31 ATOM 31 N LIG 1 -3.064 -2.725 1.002 0.00 0.00 -0.319 NA ATOM 32 H LIG 1 -3.737 -3.084 1.677 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 -2.144 -2.814 1.438 0.00 0.00 +0.119 HD ENDBRANCH 20 31 ENDBRANCH 2 18 BRANCH 1 34 ATOM 34 C LIG 1 0.320 0.910 -1.395 0.00 0.00 +0.161 C BRANCH 34 39 ATOM 35 C LIG 1 -1.762 5.080 -0.084 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -0.752 4.107 -0.137 0.00 0.00 +0.147 A ATOM 37 N LIG 1 0.515 4.052 0.408 0.00 0.00 -0.231 NA ATOM 38 C LIG 1 1.002 2.899 0.001 0.00 0.00 +0.202 A ATOM 39 N LIG 1 0.100 2.192 -0.750 0.00 0.00 -0.310 N ATOM 40 C LIG 1 -1.029 2.958 -0.861 0.00 0.00 +0.166 A ATOM 41 N LIG 1 -2.162 2.669 -1.520 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -3.071 3.654 -1.367 0.00 0.00 +0.225 A ATOM 43 N LIG 1 -2.939 4.823 -0.699 0.00 0.00 -0.219 NA BRANCH 35 44 ATOM 44 N LIG 1 -1.621 6.288 0.592 0.00 0.00 -0.341 N ATOM 45 H LIG 1 -0.902 6.265 1.305 0.00 0.00 +0.144 HD ATOM 46 H LIG 1 -2.515 6.691 0.839 0.00 0.00 +0.144 HD ENDBRANCH 35 44 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 9