REMARK Name = BDB048954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.080 -2.461 0.357 0.00 0.00 +0.131 A ATOM 2 C LIG 1 0.261 -2.599 -0.016 0.00 0.00 +0.052 A ATOM 3 C LIG 1 1.218 -3.071 0.899 0.00 0.00 -0.021 A ATOM 4 C LIG 1 0.793 -3.408 2.193 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -0.549 -3.289 2.543 0.00 0.00 +0.127 A ATOM 6 F LIG 1 -0.936 -3.631 3.779 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.494 -2.827 1.637 0.00 0.00 +0.084 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.683 -3.195 0.524 0.00 0.00 +0.101 C ATOM 9 C LIG 1 2.881 -4.135 -0.669 0.00 0.00 +0.033 C BRANCH 8 10 ATOM 10 N LIG 1 3.230 -1.876 0.261 0.00 0.00 -0.304 N ATOM 11 H LIG 1 2.610 -1.081 0.304 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 4.582 -1.626 0.266 0.00 0.00 +0.261 C ATOM 13 O LIG 1 5.409 -2.506 0.480 0.00 0.00 -0.269 OA BRANCH 12 14 ATOM 14 C LIG 1 4.932 -0.229 0.058 0.00 0.00 +0.108 A ATOM 15 N LIG 1 6.020 0.382 0.661 0.00 0.00 -0.339 N ATOM 16 C LIG 1 6.929 -0.290 1.572 0.00 0.00 +0.149 C ATOM 17 C LIG 1 6.100 1.713 0.305 0.00 0.00 +0.050 A ATOM 18 C LIG 1 5.050 1.958 -0.580 0.00 0.00 +0.005 A ATOM 19 C LIG 1 4.898 3.257 -1.113 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.795 4.261 -0.743 0.00 0.00 +0.042 A ATOM 21 C LIG 1 6.837 4.000 0.137 0.00 0.00 +0.022 A ATOM 22 CL LIG 1 5.606 5.846 -1.392 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 7.009 2.721 0.675 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.333 0.732 -0.758 0.00 0.00 -0.013 A ATOM 25 C LIG 1 3.178 0.545 -1.685 0.00 0.00 +0.047 C ENDBRANCH 12 14 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 O LIG 1 -1.948 -2.019 -0.616 0.00 0.00 -0.456 OA BRANCH 26 31 ATOM 27 C LIG 1 -5.261 -0.469 -0.314 0.00 0.00 -0.041 A ATOM 28 C LIG 1 -4.951 0.723 0.378 0.00 0.00 -0.043 A ATOM 29 C LIG 1 -3.613 0.970 0.747 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -2.595 0.069 0.434 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.906 -1.106 -0.242 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -4.220 -1.363 -0.631 0.00 0.00 +0.050 A BRANCH 27 34 ATOM 33 C LIG 1 -7.054 -0.215 -2.073 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -6.661 -0.847 -0.747 0.00 0.00 +0.032 C ENDBRANCH 27 34 BRANCH 28 35 ATOM 35 C LIG 1 -5.982 1.773 0.735 0.00 0.00 +0.046 C BRANCH 35 36 ATOM 36 C LIG 1 -5.849 3.021 -0.139 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 C LIG 1 -6.931 4.024 0.170 0.00 0.00 +0.305 C ATOM 38 O LIG 1 -7.767 3.914 1.053 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.882 5.102 -0.647 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -6.165 5.065 -1.308 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 10