REMARK Name = BDB063783 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.251 1.057 0.00 0.00 +0.252 C ATOM 2 N LIG 1 -0.327 0.526 -0.102 0.00 0.00 -0.253 N ATOM 3 O LIG 1 -1.104 -0.645 1.744 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.424 0.251 -1.304 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.596 1.218 -2.304 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.303 0.929 -3.478 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.841 -0.338 -3.673 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 2.702 -0.694 -5.116 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 1.676 -1.319 -2.703 0.00 0.00 +0.022 A ATOM 10 C LIG 1 0.973 -1.025 -1.529 0.00 0.00 +0.025 A ENDBRANCH 2 4 BRANCH 1 14 ATOM 11 C LIG 1 3.785 -1.129 2.490 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.551 0.077 1.817 0.00 0.00 +0.016 A ATOM 13 C LIG 1 2.269 0.370 1.341 0.00 0.00 +0.014 A ATOM 14 C LIG 1 1.221 -0.541 1.533 0.00 0.00 +0.037 A ATOM 15 C LIG 1 1.452 -1.727 2.244 0.00 0.00 +0.014 A ATOM 16 C LIG 1 2.732 -2.021 2.720 0.00 0.00 +0.016 A BRANCH 11 18 ATOM 17 O LIG 1 5.297 -2.021 4.090 0.00 0.00 -0.245 OA ATOM 18 C LIG 1 5.126 -1.471 3.017 0.00 0.00 +0.337 C BRANCH 18 19 ATOM 19 O LIG 1 6.126 -1.155 2.169 0.00 0.00 -0.477 OA ATOM 20 H LIG 1 5.841 -0.881 1.277 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 2 21 ATOM 21 C LIG 1 -1.576 1.331 -0.203 0.00 0.00 +0.184 C BRANCH 21 22 ATOM 22 C LIG 1 -1.786 2.232 1.032 0.00 0.00 -0.001 A ATOM 23 C LIG 1 -1.031 3.405 1.240 0.00 0.00 +0.049 A ATOM 24 CL LIG 1 0.184 3.935 0.132 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -1.226 4.198 2.375 0.00 0.00 +0.058 A ATOM 26 C LIG 1 -2.169 3.826 3.320 0.00 0.00 +0.125 A ATOM 27 F LIG 1 -2.350 4.587 4.407 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -2.919 2.673 3.159 0.00 0.00 +0.039 A ATOM 29 C LIG 1 -2.726 1.880 2.025 0.00 0.00 +0.010 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 -2.847 0.560 -0.650 0.00 0.00 +0.188 C ATOM 31 O LIG 1 -3.980 1.042 -0.631 0.00 0.00 -0.290 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.711 -0.765 -1.284 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -2.848 -1.922 -0.514 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.713 -3.171 -1.123 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -2.463 -3.252 -2.494 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -2.280 -4.792 -3.238 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -2.361 -2.094 -3.268 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.496 -0.843 -2.664 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 2 21 TORSDOF 8