REMARK Name = BDB041765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.662 -2.856 -0.159 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.791 -2.021 -0.043 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.747 -0.632 0.011 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.099 -0.220 -0.135 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.906 -1.274 -0.294 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.711 1.135 -0.171 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.425 0.058 0.162 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.621 -0.720 -0.652 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.146 -2.347 0.035 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.593 -2.233 -0.306 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.653 -2.870 -0.257 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.568 1.522 -0.210 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -0.584 2.496 0.811 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.736 3.861 0.523 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -0.858 4.260 -0.807 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.819 3.313 -1.833 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.675 1.957 -1.539 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -0.747 4.750 1.615 0.00 0.00 -0.282 N ATOM 19 H LIG 1 -0.584 4.346 2.534 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -0.980 6.121 1.598 0.00 0.00 +0.267 C ATOM 21 O LIG 1 -1.273 6.795 0.613 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 -0.867 6.742 2.990 0.00 0.00 +0.342 C ATOM 23 CL LIG 1 -2.498 7.003 3.636 0.00 0.00 -0.075 Cl ATOM 24 F LIG 1 -0.188 5.923 3.850 0.00 0.00 -0.218 F ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 25 ATOM 25 C LIG 1 -3.808 -3.501 0.530 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -3.256 -4.251 1.572 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -3.938 -5.364 2.070 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -5.181 -5.715 1.546 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -5.756 -4.943 0.537 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.080 -3.829 0.037 0.00 0.00 +0.028 A ENDBRANCH 9 25 BRANCH 8 31 ATOM 31 N LIG 1 1.994 -0.247 -0.422 0.00 0.00 -0.299 N ATOM 32 H LIG 1 2.490 -0.673 0.351 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 2.719 0.358 -1.424 0.00 0.00 +0.245 C ATOM 34 O LIG 1 2.227 0.783 -2.462 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 4.179 0.493 -1.184 0.00 0.00 +0.037 A ATOM 36 C LIG 1 4.831 1.638 -1.661 0.00 0.00 +0.025 A ATOM 37 C LIG 1 6.211 1.806 -1.464 0.00 0.00 +0.056 A ATOM 38 C LIG 1 6.929 0.796 -0.803 0.00 0.00 +0.012 A ATOM 39 C LIG 1 6.284 -0.355 -0.347 0.00 0.00 +0.001 A ATOM 40 C LIG 1 4.912 -0.511 -0.539 0.00 0.00 +0.013 A BRANCH 37 41 ATOM 41 C LIG 1 6.925 3.029 -1.987 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.090 4.072 -2.254 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.599 2.781 -3.143 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.851 3.511 -1.110 0.00 0.00 -0.166 F ENDBRANCH 37 41 ENDBRANCH 33 35 ENDBRANCH 8 31 BRANCH 1 46 ATOM 45 C LIG 1 -0.052 -5.137 0.707 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.688 -4.302 -0.399 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8