REMARK Name = BDB020159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.416 0.124 -0.800 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.064 -0.206 0.020 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.282 0.316 -1.971 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.189 0.917 -2.931 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.671 -0.229 -2.031 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -2.520 0.251 -3.038 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -3.835 -0.220 -3.162 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -4.288 -1.191 -2.256 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -3.450 -1.698 -1.253 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.137 -1.212 -1.151 0.00 0.00 +0.018 A BRANCH 7 11 ATOM 11 C LIG 1 -4.709 0.266 -4.237 0.00 0.00 -0.006 A ATOM 12 C LIG 1 -5.634 1.319 -4.051 0.00 0.00 +0.065 A ATOM 13 C LIG 1 -6.451 1.710 -5.131 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -6.343 1.077 -6.364 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -7.130 1.467 -7.376 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.434 0.050 -6.560 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -4.622 -0.354 -5.501 0.00 0.00 +0.012 A BRANCH 12 18 ATOM 18 C LIG 1 -5.779 2.029 -2.724 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -6.316 1.241 -1.751 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.599 3.122 -2.793 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -4.601 2.503 -2.230 0.00 0.00 -0.166 F ENDBRANCH 12 18 ENDBRANCH 7 11 BRANCH 9 22 ATOM 22 C LIG 1 -3.976 -2.734 -0.280 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LIG 1 -4.742 -2.105 0.774 0.00 0.00 -0.313 N ATOM 24 C LIG 1 -6.131 -1.950 0.728 0.00 0.00 +0.204 A ATOM 25 N LIG 1 -6.924 -2.415 -0.168 0.00 0.00 -0.268 NA ATOM 26 H LIG 1 -7.881 -2.143 0.062 0.00 0.00 +0.190 HD ATOM 27 N LIG 1 -6.431 -1.196 1.866 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -7.760 -0.851 2.304 0.00 0.00 +0.152 C ATOM 29 C LIG 1 -5.263 -0.936 2.572 0.00 0.00 +0.106 A ATOM 30 C LIG 1 -4.236 -1.478 1.903 0.00 0.00 +0.107 A ENDBRANCH 22 23 ENDBRANCH 9 22 ENDBRANCH 3 5 BRANCH 1 31 ATOM 31 C LIG 1 1.793 0.585 -0.639 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 2.475 -0.333 0.370 0.00 0.00 -0.025 A ATOM 33 C LIG 1 3.341 -1.339 -0.096 0.00 0.00 +0.027 A ATOM 34 C LIG 1 3.958 -2.230 0.790 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 4.989 -3.446 0.122 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 3.713 -2.124 2.162 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 4.417 -3.200 3.318 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 2.853 -1.130 2.638 0.00 0.00 +0.022 A ATOM 39 C LIG 1 2.232 -0.246 1.749 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 1.839 2.074 -0.272 0.00 0.00 +0.122 C BRANCH 40 43 ATOM 41 N LIG 1 3.600 3.071 1.067 0.00 0.00 -0.311 N ATOM 42 H LIG 1 2.955 2.961 1.835 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 3.275 2.537 -0.161 0.00 0.00 +0.215 C ATOM 44 O LIG 1 4.073 2.433 -1.087 0.00 0.00 -0.276 OA BRANCH 41 45 ATOM 45 C LIG 1 4.975 3.356 1.413 0.00 0.00 +0.139 C BRANCH 45 50 ATOM 46 C LIG 1 6.903 0.083 1.668 0.00 0.00 +0.124 A ATOM 47 C LIG 1 6.787 -0.195 3.035 0.00 0.00 +0.091 A ATOM 48 C LIG 1 6.091 0.668 3.882 0.00 0.00 +0.124 A ATOM 49 C LIG 1 5.516 1.826 3.354 0.00 0.00 +0.051 A ATOM 50 C LIG 1 5.636 2.131 1.989 0.00 0.00 -0.023 A ATOM 51 C LIG 1 6.329 1.243 1.151 0.00 0.00 +0.051 A BRANCH 46 53 ATOM 52 C LIG 1 7.696 -0.647 -0.452 0.00 0.00 +0.277 C ATOM 53 O LIG 1 7.585 -0.861 0.951 0.00 0.00 -0.495 OA ENDBRANCH 46 53 BRANCH 48 54 ATOM 54 O LIG 1 5.884 0.488 5.222 0.00 0.00 -0.495 OA ATOM 55 C LIG 1 6.536 -0.624 5.825 0.00 0.00 +0.277 C ENDBRANCH 48 54 ENDBRANCH 45 50 ENDBRANCH 41 45 ENDBRANCH 40 43 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 13