REMARK Name = BDB027240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.738 -0.125 -1.132 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.455 -0.683 -0.651 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.327 -1.880 0.058 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.838 -2.520 0.326 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.982 -1.955 -0.122 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.959 -0.772 -0.859 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.231 -2.668 0.218 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.446 -1.991 0.420 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -5.607 -2.693 0.737 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -6.750 -2.019 0.922 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.602 -4.074 0.868 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -4.412 -4.769 0.684 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -3.241 -4.071 0.365 0.00 0.00 +0.010 A ENDBRANCH 5 7 BRANCH 2 14 ATOM 14 N LIG 1 1.685 -0.067 -0.910 0.00 0.00 -0.327 N ATOM 15 C LIG 1 2.588 0.149 0.245 0.00 0.00 +0.127 C ATOM 16 C LIG 1 4.059 -0.344 0.018 0.00 0.00 +0.042 C ATOM 17 C LIG 1 4.013 -1.718 -0.683 0.00 0.00 +0.025 C ATOM 18 C LIG 1 3.204 -1.720 -1.984 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.314 -0.493 -2.169 0.00 0.00 +0.105 C BRANCH 16 20 ATOM 20 N LIG 1 4.822 0.572 -0.863 0.00 0.00 -0.323 NA ATOM 21 H LIG 1 4.848 1.504 -0.432 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 5.796 0.275 -0.930 0.00 0.00 +0.119 HD ENDBRANCH 16 20 BRANCH 16 23 ATOM 23 C LIG 1 4.785 -0.506 1.377 0.00 0.00 +0.143 C BRANCH 23 24 ATOM 24 C LIG 1 4.806 0.750 2.208 0.00 0.00 +0.307 C ATOM 25 O LIG 1 4.822 1.897 1.797 0.00 0.00 -0.251 OA BRANCH 24 26 ATOM 26 O LIG 1 4.844 0.488 3.528 0.00 0.00 -0.481 OA ATOM 27 H LIG 1 4.872 1.371 3.957 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 2 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.766 1.186 -1.880 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -2.873 4.617 0.812 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -1.810 3.896 0.242 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -0.439 4.036 0.327 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 0.042 3.069 -0.427 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -0.953 2.305 -0.977 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.151 2.822 -0.565 0.00 0.00 +0.166 A ATOM 35 N LIG 1 -3.388 2.390 -0.866 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -4.320 3.150 -0.256 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -4.139 4.213 0.558 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -2.689 5.716 1.642 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -3.484 5.871 2.248 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -1.764 5.751 2.056 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 9