REMARK Name = BDB029150 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.655 1.304 -1.496 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.361 0.141 -1.626 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.438 0.190 -0.779 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.359 -0.923 -0.784 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.980 -1.958 -1.654 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -2.827 -1.878 -2.463 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -4.835 -3.136 -1.679 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -5.374 -0.937 -0.102 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.366 1.417 -0.061 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.008 -0.855 -2.458 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -2.247 2.085 -0.533 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.230 1.956 0.976 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.596 1.166 2.078 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.462 1.657 3.078 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.957 2.964 2.965 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.573 3.759 1.872 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.162 5.378 1.728 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.715 3.264 0.884 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.781 0.731 4.211 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.166 -0.315 4.378 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.783 1.085 5.070 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.213 2.001 5.010 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -6.940 0.511 5.891 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.812 3.480 3.916 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.994 4.409 3.668 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.524 -3.062 -3.402 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -1.410 -2.867 -4.158 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -3.546 -3.294 -4.281 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -2.329 -4.226 -2.717 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -0.490 1.663 -2.291 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.853 -0.165 -1.393 0.00 0.00 -0.283 N ATOM 32 H LIG 1 0.009 -0.695 -1.595 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 0.816 1.188 -1.679 0.00 0.00 +0.237 C ATOM 34 O LIG 1 1.747 1.975 -1.523 0.00 0.00 -0.274 OA BRANCH 31 41 ATOM 35 C LIG 1 4.154 -1.151 0.089 0.00 0.00 +0.126 A ATOM 36 N LIG 1 3.898 -2.412 0.472 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 2.671 -2.926 0.221 0.00 0.00 +0.235 A ATOM 38 F LIG 1 2.438 -4.181 0.665 0.00 0.00 -0.182 F ATOM 39 C LIG 1 1.653 -2.233 -0.411 0.00 0.00 +0.116 A ATOM 40 CL LIG 1 0.114 -2.987 -0.666 0.00 0.00 -0.077 Cl ATOM 41 C LIG 1 1.897 -0.910 -0.783 0.00 0.00 +0.060 A ATOM 42 C LIG 1 3.159 -0.377 -0.516 0.00 0.00 +0.068 A BRANCH 35 47 ATOM 43 C LIG 1 7.413 0.591 0.216 0.00 0.00 +0.170 C ATOM 44 C LIG 1 7.753 -0.903 0.242 0.00 0.00 +0.213 C ATOM 45 F LIG 1 7.984 -1.340 -1.033 0.00 0.00 -0.241 F ATOM 46 C LIG 1 6.477 -1.551 0.785 0.00 0.00 +0.146 C ATOM 47 N LIG 1 5.398 -0.647 0.364 0.00 0.00 -0.310 N ATOM 48 C LIG 1 5.957 0.555 -0.271 0.00 0.00 +0.141 C BRANCH 43 50 ATOM 49 C LIG 1 9.607 1.364 -0.348 0.00 0.00 +0.194 C ATOM 50 O LIG 1 8.216 1.400 -0.655 0.00 0.00 -0.375 OA ENDBRANCH 43 50 ENDBRANCH 35 47 ENDBRANCH 31 41 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 9