REMARK Name = BDB049307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.051 1.065 -0.209 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.753 -0.150 -0.724 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.187 0.062 -0.154 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.474 -1.021 0.899 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.609 -1.742 0.529 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.114 -2.788 1.273 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.432 -3.122 2.442 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.280 -2.421 2.834 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.008 -4.418 3.418 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.111 -1.258 -0.662 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.912 -1.624 -1.156 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.790 -1.363 2.059 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.347 -0.215 -1.161 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.579 0.347 -2.219 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.201 1.533 0.397 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.141 1.736 1.619 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.454 3.206 1.888 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.213 3.838 0.722 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.915 3.168 -0.619 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.482 2.643 -0.669 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.787 1.750 0.807 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.601 1.316 1.717 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.619 -0.459 -2.207 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.675 -1.803 -2.620 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.844 -2.759 -1.692 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.563 -2.161 -3.964 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.627 -3.814 -4.442 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.396 -1.175 -4.932 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.353 0.165 -4.549 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.467 0.521 -3.200 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.362 0.337 -0.497 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.123 0.497 -1.469 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.370 0.588 0.439 0.00 0.00 +0.235 C ATOM 34 O LIG 1 1.454 0.419 1.655 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 35 C LIG 1 5.518 -0.841 1.177 0.00 0.00 +0.136 A ATOM 36 C LIG 1 6.327 -1.045 0.042 0.00 0.00 +0.100 A ATOM 37 C LIG 1 5.792 -0.790 -1.232 0.00 0.00 +0.020 A ATOM 38 C LIG 1 4.480 -0.337 -1.381 0.00 0.00 +0.024 A ATOM 39 C LIG 1 3.673 -0.128 -0.261 0.00 0.00 +0.037 A ATOM 40 C LIG 1 4.199 -0.382 1.010 0.00 0.00 +0.069 A BRANCH 35 42 ATOM 41 C LIG 1 5.257 -0.954 3.560 0.00 0.00 +0.277 C ATOM 42 O LIG 1 6.082 -1.102 2.404 0.00 0.00 -0.494 OA ENDBRANCH 35 42 BRANCH 36 43 ATOM 43 C LIG 1 7.747 -1.520 0.076 0.00 0.00 +0.340 C ATOM 44 O LIG 1 8.399 -1.688 -0.944 0.00 0.00 -0.245 OA BRANCH 43 45 ATOM 45 O LIG 1 8.269 -1.744 1.298 0.00 0.00 -0.477 OA ATOM 46 H LIG 1 7.629 -1.575 2.021 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 36 43 ENDBRANCH 31 39 ENDBRANCH 1 33 TORSDOF 6