REMARK Name = BDB020036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.012 0.937 0.182 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.491 2.196 0.242 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.637 2.452 -0.427 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -2.285 1.485 -1.194 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.759 0.191 -1.257 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -0.589 -0.086 -0.542 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.142 3.830 -0.319 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.400 4.148 0.252 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -4.303 3.095 0.836 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -3.829 5.487 0.276 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.015 6.497 -0.224 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -3.441 7.766 -0.185 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.768 6.209 -0.755 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -1.335 4.884 -0.799 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.121 -0.278 0.496 0.00 0.00 -0.302 N ATOM 16 H LIG 1 1.954 -0.765 -0.378 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.272 0.702 0.968 0.00 0.00 +0.263 C ATOM 18 O LIG 1 1.535 1.364 1.968 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 3.383 -0.596 1.147 0.00 0.00 +0.119 C ATOM 20 C LIG 1 3.150 -1.518 2.344 0.00 0.00 +0.034 C BRANCH 19 27 ATOM 21 C LIG 1 8.058 -1.704 -0.392 0.00 0.00 +0.045 C ATOM 22 C LIG 1 6.572 -1.795 -0.585 0.00 0.00 -0.029 A ATOM 23 C LIG 1 6.003 -2.487 -1.659 0.00 0.00 +0.062 A ATOM 24 CL LIG 1 6.958 -3.292 -2.845 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 4.619 -2.524 -1.766 0.00 0.00 +0.131 A ATOM 26 N LIG 1 3.770 -1.929 -0.894 0.00 0.00 -0.257 NA ATOM 27 C LIG 1 4.328 -1.256 0.149 0.00 0.00 +0.062 A ATOM 28 C LIG 1 5.711 -1.173 0.331 0.00 0.00 +0.030 A ENDBRANCH 19 27 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 29 ATOM 29 C LIG 1 -2.458 -0.897 -2.039 0.00 0.00 +0.160 C BRANCH 29 30 ATOM 30 N LIG 1 -3.229 -1.749 -1.162 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -2.731 -2.927 -0.599 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -1.572 -3.442 -0.802 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -1.492 -4.301 -0.256 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -3.768 -3.381 0.223 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.682 -4.512 1.113 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.823 -2.477 0.181 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -4.498 -1.488 -0.663 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6