REMARK Name = BDB029132 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.975 0.114 -1.828 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.260 1.325 -1.256 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.383 1.182 -0.479 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.857 2.337 0.250 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.078 3.489 0.045 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.920 3.483 -0.766 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.490 4.686 0.765 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.842 2.296 0.979 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.806 -0.173 -0.572 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.503 2.427 -1.421 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.908 -0.808 -1.417 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.922 -0.864 0.051 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.719 -2.079 0.719 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.795 -2.735 1.337 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.077 -2.189 1.285 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -8.277 -0.977 0.617 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.856 -0.283 0.527 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.210 -0.319 0.002 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.524 -3.990 2.068 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.756 -4.117 3.260 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.967 -4.998 1.326 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.002 -4.987 0.316 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.912 -5.899 1.785 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.130 -2.855 1.853 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.910 -2.269 1.820 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.121 4.795 -0.889 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -0.941 4.648 -1.550 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.813 5.328 0.326 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -2.821 5.752 -1.561 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -1.855 -0.154 -2.720 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 -0.433 -0.158 -0.691 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -1.296 0.057 -0.199 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.479 -0.230 -2.068 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.509 -0.374 -2.791 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 3.063 -0.570 0.605 0.00 0.00 +0.123 A ATOM 36 N LIG 1 2.870 -0.348 1.923 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 1.619 -0.062 2.352 0.00 0.00 +0.134 A ATOM 38 C LIG 1 0.518 0.014 1.521 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 -1.029 0.406 2.181 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 0.701 -0.226 0.157 0.00 0.00 +0.057 A ATOM 41 C LIG 1 1.988 -0.529 -0.292 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 5.104 -2.676 1.651 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.349 -1.241 1.171 0.00 0.00 +0.086 C ATOM 44 N LIG 1 4.348 -0.884 0.129 0.00 0.00 -0.310 N ATOM 45 C LIG 1 4.844 0.042 -0.914 0.00 0.00 +0.122 C ATOM 46 C LIG 1 5.977 0.944 -0.376 0.00 0.00 +0.104 C ATOM 47 N LIG 1 7.168 0.220 0.133 0.00 0.00 -0.292 NA ATOM 48 C LIG 1 6.788 -1.145 0.584 0.00 0.00 +0.107 C BRANCH 47 49 ATOM 49 C LIG 1 8.194 0.117 -0.926 0.00 0.00 +0.108 C ATOM 50 C LIG 1 8.941 1.455 -1.095 0.00 0.00 +0.181 C ATOM 51 O LIG 1 10.224 0.783 -0.954 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 9.544 -0.357 -0.356 0.00 0.00 +0.181 C ENDBRANCH 47 49 ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9