REMARK Name = BDB022595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.325 -1.430 0.613 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.521 -0.270 0.689 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.135 -0.379 0.830 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.488 -1.638 0.904 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -0.323 -2.784 0.834 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.710 -2.683 0.688 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -6.315 -3.500 2.221 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.507 -2.983 1.022 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -6.412 -2.499 -0.056 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -7.088 -3.603 -0.742 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.706 -1.629 -1.037 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.271 -0.209 -0.899 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.159 -1.631 -0.916 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.724 -1.271 0.451 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.535 -1.879 1.534 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.951 -1.752 1.054 0.00 0.00 +0.053 A ATOM 17 C LIG 1 2.833 -1.087 0.184 0.00 0.00 +0.138 A ATOM 18 F LIG 1 2.333 -0.358 -0.827 0.00 0.00 -0.204 F ATOM 19 C LIG 1 4.228 -1.170 0.319 0.00 0.00 +0.002 A ATOM 20 C LIG 1 4.759 -1.966 1.343 0.00 0.00 +0.010 A ATOM 21 C LIG 1 3.910 -2.640 2.217 0.00 0.00 +0.039 A ATOM 22 C LIG 1 2.529 -2.528 2.068 0.00 0.00 +0.134 A ATOM 23 F LIG 1 1.750 -3.191 2.939 0.00 0.00 -0.205 F BRANCH 19 24 ATOM 24 C LIG 1 5.133 -0.454 -0.657 0.00 0.00 +0.119 C BRANCH 24 25 ATOM 25 N LIG 1 6.168 0.317 0.043 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 5.697 0.978 0.662 0.00 0.00 +0.123 HD BRANCH 25 27 ATOM 27 C LIG 1 7.034 1.065 -0.880 0.00 0.00 +0.054 C ATOM 28 C LIG 1 7.902 2.045 -0.081 0.00 0.00 +0.019 C ATOM 29 C LIG 1 8.745 2.938 -0.997 0.00 0.00 +0.002 C ATOM 30 C LIG 1 9.072 2.297 -2.346 0.00 0.00 +0.000 C ATOM 31 C LIG 1 9.208 0.787 -2.231 0.00 0.00 +0.002 C ATOM 32 C LIG 1 7.925 0.126 -1.718 0.00 0.00 +0.019 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -2.220 0.953 0.620 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.223 0.803 0.517 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -1.722 2.226 0.719 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -0.564 2.573 0.905 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.796 3.255 0.628 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -3.490 3.595 -0.609 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -4.445 4.546 -0.585 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -4.791 5.242 0.680 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -5.665 6.098 0.713 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -4.071 4.862 1.785 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -4.294 5.348 2.647 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -3.092 3.899 1.768 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.094 2.899 -1.873 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -1.763 2.958 -2.110 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.448 1.589 -1.852 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -3.703 3.435 -2.965 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 8