REMARK Name = BDB056569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.067 0.790 -0.834 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.373 -0.302 0.174 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.905 -0.105 0.276 0.00 0.00 +0.099 C ATOM 4 C LIG 1 -2.524 -0.660 1.532 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -3.484 -1.606 1.206 0.00 0.00 +0.041 A ATOM 6 C LIG 1 -4.219 -2.275 2.154 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.937 -1.935 3.465 0.00 0.00 +0.112 A ATOM 8 N LIG 1 -3.007 -1.013 3.837 0.00 0.00 -0.263 NA ATOM 9 N LIG 1 -3.557 -1.745 -0.169 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.163 -2.377 -0.671 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.308 -0.391 2.860 0.00 0.00 +0.117 A ATOM 12 C LIG 1 -2.655 -0.903 -0.816 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.489 -0.873 -2.025 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -1.995 1.426 0.163 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -1.033 1.796 -0.881 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.638 2.726 -0.693 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.145 -1.709 -0.076 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.585 -2.482 1.012 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.534 -1.955 2.246 0.00 0.00 -0.204 F ATOM 20 C LIG 1 1.085 -3.772 0.835 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.637 -4.694 2.180 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 1.150 -4.323 -0.442 0.00 0.00 +0.023 A ATOM 23 C LIG 1 0.715 -3.577 -1.536 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.219 -2.282 -1.355 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.466 0.618 -0.427 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.326 -0.326 -0.777 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.379 1.467 -0.371 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.389 2.636 0.011 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.690 -0.228 -0.110 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.795 0.861 -0.021 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.246 2.090 0.461 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.580 2.244 0.847 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.471 1.170 0.754 0.00 0.00 +0.062 A ATOM 34 C LIG 1 6.025 -0.068 0.274 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.962 -2.560 -0.545 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.143 -1.397 -0.590 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.877 1.389 1.175 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.342 2.430 1.597 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.637 0.287 1.047 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.520 0.579 1.359 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 -3.345 2.175 0.123 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -4.277 2.299 -1.122 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.185 3.534 -0.879 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.220 1.095 -1.274 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.526 2.534 -2.438 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8