REMARK Name = BDB030839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.775 1.788 1.181 0.00 0.00 -0.304 N ATOM 2 C LIG 1 -1.867 0.878 0.560 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.145 -0.497 0.583 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.240 -1.397 -0.020 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.055 -0.970 -0.632 0.00 0.00 +0.033 A ATOM 6 C LIG 1 0.185 0.401 -0.676 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -3.379 -0.993 1.224 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -3.591 -2.381 1.235 0.00 0.00 -0.337 N ATOM 9 H LIG 1 -3.687 -2.659 2.214 0.00 0.00 +0.146 HD ATOM 10 C LIG 1 -4.758 -2.914 0.518 0.00 0.00 +0.077 C ATOM 11 C LIG 1 -6.058 -2.623 1.280 0.00 0.00 +0.063 C ATOM 12 C LIG 1 -6.319 -1.127 1.437 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.419 -0.535 2.380 0.00 0.00 -0.485 OA ATOM 14 C LIG 1 -4.241 -0.114 1.768 0.00 0.00 +0.207 A ATOM 15 C LIG 1 -0.699 1.312 -0.083 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -3.965 1.357 1.763 0.00 0.00 +0.296 A ATOM 17 O LIG 1 -4.791 2.127 2.260 0.00 0.00 -0.264 OA ENDROOT BRANCH 10 18 ATOM 18 C LIG 1 -4.551 -4.400 0.370 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -3.651 -4.937 -0.716 0.00 0.00 +0.005 C ATOM 20 C LIG 1 -5.138 -5.146 -0.802 0.00 0.00 +0.005 C ENDBRANCH 10 18 BRANCH 5 21 ATOM 21 N LIG 1 0.780 -1.922 -1.247 0.00 0.00 -0.298 N ATOM 22 H LIG 1 0.505 -2.878 -1.042 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 2.169 -1.859 -1.532 0.00 0.00 +0.147 A ATOM 24 C LIG 1 2.748 -2.866 -2.290 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 1.882 -4.233 -2.869 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 4.088 -2.727 -2.551 0.00 0.00 +0.137 A ATOM 27 N LIG 1 4.832 -1.692 -2.114 0.00 0.00 -0.221 NA ATOM 28 C LIG 1 4.214 -0.748 -1.389 0.00 0.00 +0.220 A ATOM 29 N LIG 1 2.904 -0.814 -1.095 0.00 0.00 -0.198 NA BRANCH 28 30 ATOM 30 N LIG 1 4.942 0.350 -0.934 0.00 0.00 -0.299 N ATOM 31 C LIG 1 6.386 0.280 -1.075 0.00 0.00 +0.117 C ATOM 32 C LIG 1 7.023 1.675 -1.020 0.00 0.00 +0.073 C ATOM 33 C LIG 1 8.470 1.572 -0.534 0.00 0.00 +0.015 C ATOM 34 C LIG 1 6.183 2.652 -0.202 0.00 0.00 +0.257 C ATOM 35 F LIG 1 6.976 3.608 0.351 0.00 0.00 -0.205 F ATOM 36 F LIG 1 5.365 3.336 -1.061 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.300 2.038 0.870 0.00 0.00 +0.073 C ATOM 38 C LIG 1 6.083 1.428 2.034 0.00 0.00 +0.015 C ATOM 39 C LIG 1 4.350 1.031 0.218 0.00 0.00 +0.117 C ENDBRANCH 28 30 ENDBRANCH 21 23 ENDBRANCH 5 21 BRANCH 1 40 ATOM 40 C LIG 1 -2.554 3.235 1.129 0.00 0.00 +0.140 C BRANCH 40 41 ATOM 41 C LIG 1 -3.065 3.900 -0.169 0.00 0.00 +0.102 C BRANCH 41 43 ATOM 42 C LIG 1 -5.017 4.455 -1.485 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -4.458 3.564 -0.483 0.00 0.00 -0.317 NA ATOM 44 H LIG 1 -5.020 3.586 0.373 0.00 0.00 +0.122 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 7