REMARK Name = BDB019960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.465 -1.801 -0.911 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -2.763 -0.445 -1.124 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.759 0.537 -1.133 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -0.430 0.127 -0.934 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.110 -1.221 -0.721 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -1.132 -2.178 -0.705 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.095 1.958 -1.351 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.749 2.975 -0.430 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -2.122 4.304 -0.661 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -2.799 4.633 -1.829 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -3.147 5.907 -2.048 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -3.128 3.664 -2.764 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -2.783 2.333 -2.523 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -1.126 2.611 0.739 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 0.073 3.334 0.983 0.00 0.00 +0.541 C ATOM 16 F LIG 1 0.924 3.156 -0.060 0.00 0.00 -0.166 F ATOM 17 F LIG 1 0.675 2.766 2.060 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 1.284 -1.681 -0.454 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.306 -0.862 -0.879 0.00 0.00 -0.304 N ATOM 20 H LIG 1 2.114 -0.011 -1.383 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.473 -2.751 0.115 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.686 -1.112 -0.510 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.002 -0.582 0.882 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.910 -1.285 1.696 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.227 -0.832 2.982 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 6.359 -1.758 3.903 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.637 0.336 3.474 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 4.981 0.957 5.049 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 3.735 1.043 2.678 0.00 0.00 +0.022 A ATOM 30 C LIG 1 3.422 0.590 1.393 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.568 -0.559 -1.606 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.712 0.923 -1.879 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.894 0.135 -1.385 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -3.576 -2.825 -0.871 0.00 0.00 +0.142 C BRANCH 34 38 ATOM 35 N LIG 1 -6.346 -1.782 -0.672 0.00 0.00 -0.280 NA ATOM 36 H LIG 1 -7.275 -1.559 -0.299 0.00 0.00 +0.189 HD ATOM 37 C LIG 1 -5.657 -2.224 0.312 0.00 0.00 +0.149 C ATOM 38 N LIG 1 -4.366 -2.651 0.329 0.00 0.00 -0.305 N ATOM 39 C LIG 1 -3.933 -3.275 1.570 0.00 0.00 +0.118 C ATOM 40 C LIG 1 -4.790 -2.669 2.681 0.00 0.00 +0.096 C ATOM 41 S LIG 1 -6.397 -2.326 1.893 0.00 0.00 -0.089 S ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9