REMARK Name = BDB023805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.305 0.326 -1.869 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.006 0.827 -0.807 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.055 -0.016 -0.541 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.962 0.345 0.526 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.575 1.506 1.223 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -5.413 1.909 2.350 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -6.222 3.170 2.052 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -5.430 4.459 2.254 0.00 0.00 +0.002 C ATOM 9 C LIG 1 -4.202 4.595 1.357 0.00 0.00 +0.008 C ATOM 10 C LIG 1 -3.150 3.523 1.610 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.457 2.252 0.842 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -5.973 -0.306 0.771 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.971 -1.110 -1.445 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -2.660 1.949 -0.146 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -2.873 -0.863 -2.258 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -4.782 -2.311 -1.546 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -5.298 -2.747 -2.769 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -5.049 -2.064 -3.898 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -6.088 -3.893 -2.835 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -6.595 -4.276 -4.016 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -6.370 -4.632 -1.687 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -5.822 -4.239 -0.459 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -5.047 -3.069 -0.393 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -5.998 -5.019 0.796 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -5.874 -4.512 1.901 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -6.263 -6.355 0.663 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -5.971 -6.845 -0.181 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.179 -6.883 1.526 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -7.201 -5.716 -1.813 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -7.650 -5.861 -0.961 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 -1.160 0.974 -2.495 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 0.160 0.600 -0.456 0.00 0.00 -0.283 N ATOM 33 H LIG 1 -0.745 0.701 -0.003 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 0.178 0.668 -1.835 0.00 0.00 +0.237 C ATOM 35 O LIG 1 1.191 0.547 -2.532 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 3.608 0.136 0.945 0.00 0.00 +0.126 A ATOM 37 N LIG 1 3.314 -0.103 2.241 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 2.022 -0.106 2.626 0.00 0.00 +0.235 A ATOM 39 F LIG 1 1.790 -0.334 3.928 0.00 0.00 -0.182 F ATOM 40 C LIG 1 0.958 0.122 1.776 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 -0.658 0.108 2.376 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 1.239 0.354 0.431 0.00 0.00 +0.060 A ATOM 43 C LIG 1 2.577 0.358 0.028 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 5.591 1.408 -1.456 0.00 0.00 +0.029 C ATOM 45 C LIG 1 5.412 0.035 -0.801 0.00 0.00 +0.086 C ATOM 46 N LIG 1 4.945 0.214 0.590 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.922 -0.055 1.661 0.00 0.00 +0.122 C ATOM 48 C LIG 1 7.345 0.353 1.220 0.00 0.00 +0.104 C ATOM 49 N LIG 1 7.848 -0.385 0.039 0.00 0.00 -0.292 NA ATOM 50 C LIG 1 6.730 -0.805 -0.840 0.00 0.00 +0.107 C BRANCH 49 51 ATOM 51 C LIG 1 8.824 0.437 -0.705 0.00 0.00 +0.108 C ATOM 52 C LIG 1 9.765 -0.457 -1.538 0.00 0.00 +0.181 C ATOM 53 O LIG 1 10.929 0.233 -0.990 0.00 0.00 -0.377 OA ATOM 54 C LIG 1 10.101 0.702 0.115 0.00 0.00 +0.181 C ENDBRANCH 49 51 ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 8