REMARK Name = BDB026768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.644 -1.248 -0.972 0.00 0.00 -0.276 N ATOM 2 C LIG 1 -1.187 -0.011 -0.364 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -0.099 1.105 -0.323 0.00 0.00 +0.174 C ATOM 4 O LIG 1 0.367 1.405 -1.647 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 0.875 0.249 -2.305 0.00 0.00 +0.209 C ATOM 6 C LIG 1 0.446 -1.174 -1.840 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.024 -2.181 -2.252 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -2.499 0.419 -1.020 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -3.554 0.878 -0.209 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.765 1.293 -0.770 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.936 1.252 -2.150 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -6.425 1.761 -2.844 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.908 0.800 -2.972 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.696 0.387 -2.410 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -0.529 2.380 0.381 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -0.407 2.478 1.777 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.818 3.634 2.447 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.356 4.698 1.728 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.866 6.117 2.554 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -1.485 4.618 0.344 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.072 3.465 -0.327 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.966 -2.572 -0.376 0.00 0.00 +0.185 C BRANCH 22 23 ATOM 23 C LIG 1 -0.157 -2.827 0.913 0.00 0.00 +0.325 C ATOM 24 O LIG 1 -0.163 -3.852 1.578 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 O LIG 1 0.601 -1.786 1.325 0.00 0.00 -0.479 OA ATOM 26 H LIG 1 1.075 -2.140 2.109 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 C LIG 1 -2.475 -2.762 -0.137 0.00 0.00 +0.034 C BRANCH 27 29 ATOM 28 C LIG 1 -4.397 -4.369 0.138 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -2.888 -4.231 0.003 0.00 0.00 -0.001 C ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 5 30 ATOM 30 C LIG 1 2.409 0.358 -2.451 0.00 0.00 +0.076 C BRANCH 30 31 ATOM 31 C LIG 1 3.163 0.308 -1.138 0.00 0.00 -0.044 A ATOM 32 C LIG 1 3.582 -0.920 -0.606 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.204 -0.976 0.641 0.00 0.00 +0.027 A ATOM 34 C LIG 1 4.422 0.206 1.352 0.00 0.00 +0.098 A ATOM 35 C LIG 1 4.021 1.439 0.834 0.00 0.00 +0.027 A ATOM 36 C LIG 1 3.401 1.487 -0.414 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 S LIG 1 5.140 0.120 2.983 0.00 0.00 +0.091 S ATOM 38 O LIG 1 4.773 1.357 3.659 0.00 0.00 -0.161 OA ATOM 39 O LIG 1 4.695 -1.150 3.543 0.00 0.00 -0.161 OA BRANCH 37 40 ATOM 40 C LIG 1 6.922 0.087 2.612 0.00 0.00 +0.526 C ATOM 41 F LIG 1 7.327 1.189 1.918 0.00 0.00 -0.150 F ATOM 42 F LIG 1 7.688 0.035 3.739 0.00 0.00 -0.150 F ATOM 43 F LIG 1 7.273 -0.993 1.856 0.00 0.00 -0.150 F ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 11