REMARK Name = BDB029201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.851 -0.894 1.534 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.502 0.291 1.326 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.577 0.049 0.501 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.425 1.163 0.137 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.997 2.376 0.687 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.885 2.462 1.513 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.766 3.562 0.375 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.417 1.044 -0.575 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.575 -1.333 0.179 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.109 1.474 1.854 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.487 -1.889 0.831 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.485 -2.110 -0.641 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.854 -2.131 -0.345 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.741 -2.875 -1.139 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.263 -3.593 -2.237 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -4.895 -3.562 -2.532 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.276 -4.444 -3.880 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.007 -2.829 -1.738 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.182 -2.853 -0.801 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.053 -2.583 -1.611 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.488 -3.144 0.501 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.470 -3.249 0.715 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.820 -3.579 1.119 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.120 -4.349 -2.991 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -6.640 -4.652 -3.784 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.703 -1.071 2.403 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.776 0.570 1.373 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.051 1.168 1.460 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.606 -0.765 1.703 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.417 -1.661 1.492 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 4.225 1.167 0.068 0.00 0.00 +0.049 A ATOM 32 N LIG 1 4.140 2.433 -0.402 0.00 0.00 -0.223 NA ATOM 33 C LIG 1 2.952 3.059 -0.269 0.00 0.00 +0.234 A ATOM 34 F LIG 1 2.892 4.320 -0.726 0.00 0.00 -0.182 F ATOM 35 C LIG 1 1.826 2.491 0.310 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 0.365 3.402 0.425 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.915 1.173 0.775 0.00 0.00 +0.058 A ATOM 38 C LIG 1 3.139 0.513 0.649 0.00 0.00 +0.048 A BRANCH 31 43 ATOM 39 C LIG 1 7.817 1.312 -0.492 0.00 0.00 +0.152 C ATOM 40 C LIG 1 7.013 1.298 -1.793 0.00 0.00 +0.195 C ATOM 41 F LIG 1 7.774 0.968 -2.861 0.00 0.00 -0.243 F ATOM 42 C LIG 1 5.945 0.251 -1.539 0.00 0.00 +0.049 C ATOM 43 C LIG 1 5.563 0.466 -0.065 0.00 0.00 +0.043 C ATOM 44 C LIG 1 6.710 1.300 0.563 0.00 0.00 +0.044 C BRANCH 39 46 ATOM 45 C LIG 1 9.699 0.276 0.519 0.00 0.00 +0.194 C ATOM 46 O LIG 1 8.597 0.117 -0.366 0.00 0.00 -0.377 OA ENDBRANCH 39 46 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8