REMARK Name = BDB047803 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.084 0.027 0.124 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -0.625 -1.162 0.352 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.028 -1.182 0.387 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.712 0.029 0.184 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.033 1.238 -0.053 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.630 1.216 -0.082 0.00 0.00 +0.013 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.762 -2.436 0.625 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -3.728 -2.530 1.640 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -4.425 -3.721 1.867 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -4.170 -4.856 1.086 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.214 -4.769 0.065 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -2.518 -3.576 -0.158 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -4.938 -6.134 1.314 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -4.239 -7.250 0.965 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -5.299 -6.316 2.615 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.095 -6.178 0.597 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -2.774 2.490 -0.274 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -3.748 2.586 -1.281 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -4.453 3.775 -1.494 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -4.207 4.901 -0.697 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -3.231 4.816 0.306 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -2.528 3.625 0.514 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -4.950 6.192 -0.938 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -5.118 6.932 0.194 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -4.306 7.002 -1.822 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -6.201 6.004 -1.446 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 C LIG 1 1.591 0.016 0.071 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 S LIG 1 2.188 -0.392 -1.603 0.00 0.00 -0.119 S BRANCH 28 33 ATOM 29 C LIG 1 6.733 -0.185 -0.839 0.00 0.00 -0.035 A ATOM 30 C LIG 1 6.025 -1.332 -0.451 0.00 0.00 +0.025 A ATOM 31 C LIG 1 4.646 -1.431 -0.673 0.00 0.00 +0.055 A ATOM 32 CL LIG 1 3.868 -2.895 -0.177 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 3.948 -0.373 -1.277 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.660 0.769 -1.668 0.00 0.00 +0.016 A ATOM 35 C LIG 1 6.036 0.865 -1.446 0.00 0.00 +0.005 A BRANCH 29 36 ATOM 36 C LIG 1 8.216 -0.074 -0.576 0.00 0.00 +0.155 C BRANCH 36 38 ATOM 37 O LIG 1 7.783 0.912 1.633 0.00 0.00 -0.251 OA ATOM 38 C LIG 1 8.550 0.523 0.769 0.00 0.00 +0.309 C BRANCH 38 39 ATOM 39 O LIG 1 9.884 0.603 0.965 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 9.969 0.998 1.859 0.00 0.00 +0.295 HD ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 10