REMARK Name = BDB020001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.887 1.218 -0.226 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.683 -0.062 -0.752 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.589 -0.460 -1.188 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -1.641 0.471 -1.125 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.448 1.770 -0.622 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.168 2.135 -0.181 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.817 -1.813 -1.713 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.782 -2.974 -0.917 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -0.975 -4.225 -1.445 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -1.227 -4.331 -2.766 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -1.293 -3.248 -3.616 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.084 -1.980 -3.083 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -0.513 -2.880 0.581 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.771 -2.494 0.862 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.683 -4.057 1.252 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.314 -1.982 1.226 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.953 0.670 0.913 0.00 0.00 -0.304 N ATOM 18 H LIG 1 2.556 -0.242 1.084 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 2.219 1.642 0.275 0.00 0.00 +0.245 C ATOM 20 O LIG 1 2.578 2.805 0.138 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 4.303 0.905 1.389 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 8.732 1.583 -0.943 0.00 0.00 +0.047 C ATOM 23 C LIG 1 7.505 0.758 -0.710 0.00 0.00 -0.015 A ATOM 24 C LIG 1 7.306 -0.424 -1.424 0.00 0.00 +0.126 A ATOM 25 F LIG 1 8.230 -0.837 -2.303 0.00 0.00 -0.205 F ATOM 26 C LIG 1 6.161 -1.191 -1.245 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.183 -0.774 -0.341 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.341 0.417 0.389 0.00 0.00 -0.027 A ATOM 29 C LIG 1 6.512 1.175 0.188 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.421 0.308 2.772 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.659 -0.374 3.312 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.418 -1.181 3.040 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.581 2.775 -0.581 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -3.754 2.244 0.085 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -4.890 1.694 -0.543 0.00 0.00 +0.209 A ATOM 36 N LIG 1 -5.119 1.632 -1.809 0.00 0.00 -0.267 NA ATOM 37 H LIG 1 -4.356 2.053 -2.333 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -5.703 1.249 0.533 0.00 0.00 -0.286 N ATOM 39 C LIG 1 -5.048 1.527 1.731 0.00 0.00 +0.112 A ATOM 40 C LIG 1 -3.879 2.119 1.462 0.00 0.00 +0.107 A BRANCH 38 41 ATOM 41 C LIG 1 -6.971 0.611 0.431 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -7.876 0.604 1.511 0.00 0.00 +0.026 A ATOM 43 C LIG 1 -9.122 -0.029 1.426 0.00 0.00 +0.002 A ATOM 44 C LIG 1 -9.497 -0.675 0.255 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -8.626 -0.686 -0.829 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -7.382 -0.050 -0.739 0.00 0.00 +0.026 A ENDBRANCH 38 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 9