REMARK Name = BDB056555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.108 1.049 1.706 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.702 1.734 0.457 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.906 0.847 0.107 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -2.376 0.960 -1.311 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -3.665 1.392 -1.420 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.112 1.508 -2.743 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -3.095 1.126 -3.594 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -3.157 1.086 -5.310 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -4.190 1.593 -0.174 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -5.129 1.903 0.029 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -1.660 0.644 -2.795 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -3.245 1.281 0.815 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -3.462 1.354 2.014 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.422 -0.561 0.495 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -0.648 -0.336 1.721 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 0.055 -1.040 1.933 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.952 3.229 0.555 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -0.676 4.047 -0.553 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -0.184 3.487 -1.670 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -0.904 5.424 -0.519 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -0.566 6.402 -1.895 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -1.415 6.015 0.632 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -1.699 5.223 1.743 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -1.471 3.843 1.706 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 1.964 0.093 0.822 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.314 -0.505 0.324 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.435 1.055 1.661 0.00 0.00 +0.235 C ATOM 28 O LIG 1 2.077 1.891 2.289 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 3.561 -1.208 -0.411 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.316 -0.176 0.524 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.387 0.508 1.103 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.698 0.183 0.751 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.936 -0.815 -0.195 0.00 0.00 +0.062 A ATOM 34 C LIG 1 4.873 -1.525 -0.770 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 2.635 -2.948 -1.764 0.00 0.00 +0.277 C ATOM 36 O LIG 1 2.436 -1.831 -0.904 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.333 -1.133 -0.554 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.214 -1.302 0.268 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.521 -1.186 -1.890 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 6.774 -0.845 -2.417 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -2.532 -1.612 0.694 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -2.128 -3.110 0.553 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -1.734 -3.429 -0.901 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -0.974 -3.508 1.484 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.360 -3.967 0.915 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8