REMARK Name = BDB050413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.002 -0.813 0.219 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -1.384 -0.895 0.143 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -1.829 -1.834 1.133 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.696 -2.293 1.800 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.745 -3.232 2.839 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.004 -3.701 3.223 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.163 -3.244 2.606 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.118 -4.855 4.496 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -3.087 -2.303 1.571 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.382 -1.654 1.245 0.00 0.00 -0.348 N ATOM 11 H LIG 1 1.345 -1.805 1.514 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.305 -0.128 -0.875 0.00 0.00 +0.080 A ATOM 13 N LIG 1 -2.246 1.208 -1.218 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -3.241 1.448 -2.130 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -3.962 0.379 -2.356 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -3.387 -0.616 -1.597 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -3.869 -1.983 -1.698 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -2.991 -3.064 -1.864 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.486 -4.366 -1.964 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -4.858 -4.584 -1.917 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -5.331 -5.834 -2.014 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -5.747 -3.525 -1.779 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -5.252 -2.223 -1.677 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -1.451 2.264 -0.610 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -2.305 3.268 0.135 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.390 4.597 -0.307 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -3.174 5.523 0.385 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.875 5.127 1.523 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -4.838 6.270 2.374 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.797 3.813 1.976 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.014 2.885 1.286 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 33 ATOM 32 O LIG 1 0.739 0.578 -1.577 0.00 0.00 -0.243 OA ATOM 33 C LIG 1 0.972 -0.122 -0.602 0.00 0.00 +0.356 C BRANCH 33 34 ATOM 34 O LIG 1 2.225 -0.365 -0.113 0.00 0.00 -0.460 OA BRANCH 34 35 ATOM 35 C LIG 1 3.278 0.266 -0.856 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 C LIG 1 4.603 -0.102 -0.196 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 5.785 0.538 -0.921 0.00 0.00 +0.003 C BRANCH 37 38 ATOM 38 C LIG 1 7.146 0.116 -0.359 0.00 0.00 +0.002 C BRANCH 38 39 ATOM 39 C LIG 1 7.393 0.459 1.114 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 7.256 1.940 1.452 0.00 0.00 +0.156 C BRANCH 40 41 ATOM 41 O LIG 1 8.097 2.730 0.626 0.00 0.00 -0.395 OA ATOM 42 H LIG 1 9.014 2.442 0.779 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 13