REMARK Name = BDB049331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.332 -1.031 -0.824 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.914 -1.226 0.065 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.903 -0.173 -0.479 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.076 0.137 0.430 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.271 -0.107 -0.251 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.515 0.071 0.318 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.549 0.500 1.643 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.364 0.725 2.362 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.068 0.741 2.416 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.007 -0.577 -1.525 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.700 -0.860 -2.203 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.116 0.536 1.757 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.646 -0.692 -1.752 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.139 -1.105 -2.784 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.953 1.011 -0.873 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -0.428 1.837 0.339 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.521 2.973 -0.053 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -0.127 3.914 -1.059 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -0.642 3.158 -2.276 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.578 2.011 -1.885 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.219 0.317 -1.493 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.029 0.121 -2.473 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.441 -2.646 0.213 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.925 -3.067 1.465 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.899 -2.209 2.498 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.433 -4.353 1.656 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -3.030 -4.841 3.196 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.467 -5.252 0.594 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.994 -4.857 -0.656 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.486 -3.567 -0.845 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.584 -0.209 -0.443 0.00 0.00 -0.282 N ATOM 32 H LIG 1 2.229 0.448 -1.141 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.638 -1.114 -0.003 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.788 -1.937 0.895 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 35 C LIG 1 6.523 0.547 0.836 0.00 0.00 +0.062 A ATOM 36 C LIG 1 5.921 1.344 -0.138 0.00 0.00 +0.055 A ATOM 37 C LIG 1 4.617 1.058 -0.530 0.00 0.00 +0.145 A ATOM 38 F LIG 1 4.043 1.834 -1.464 0.00 0.00 -0.204 F ATOM 39 C LIG 1 3.894 -0.009 0.021 0.00 0.00 +0.069 A ATOM 40 C LIG 1 4.515 -0.811 0.980 0.00 0.00 +0.027 A ATOM 41 C LIG 1 5.828 -0.538 1.383 0.00 0.00 +0.017 A BRANCH 35 43 ATOM 42 O LIG 1 8.715 -0.096 1.481 0.00 0.00 -0.245 OA ATOM 43 C LIG 1 7.911 0.797 1.281 0.00 0.00 +0.337 C BRANCH 43 44 ATOM 44 O LIG 1 8.177 2.105 1.476 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 7.400 2.694 1.450 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 31 39 ENDBRANCH 1 33 TORSDOF 5