REMARK Name = BDB009909 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.457 1.026 0.280 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.193 -0.297 0.107 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.706 -0.237 -0.290 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.222 1.199 -0.439 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.775 2.105 0.724 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.306 3.525 0.403 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.242 2.157 0.716 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.341 3.188 1.054 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.018 -1.228 1.315 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.247 -0.766 2.613 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.388 -1.657 3.682 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.267 -3.024 3.466 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.437 -4.118 4.782 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.009 -3.510 2.189 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.130 -2.619 1.122 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.026 -1.067 -1.533 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.528 -0.725 -2.800 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.820 -1.513 -3.916 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.188 -1.075 -5.456 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.613 -2.649 -3.791 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.120 -2.999 -2.540 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.831 -2.213 -1.421 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.787 1.296 -0.375 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -2.807 1.936 -2.648 0.00 0.00 +0.006 C ATOM 25 C LIG 1 -1.637 1.296 -1.913 0.00 0.00 +0.022 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 -3.029 0.526 0.169 0.00 0.00 +0.138 C BRANCH 26 27 ATOM 27 C LIG 1 -3.071 -0.962 -0.021 0.00 0.00 +0.019 C ATOM 28 C LIG 1 -3.303 -1.644 -1.347 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -4.391 -1.629 -0.319 0.00 0.00 +0.006 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.195 0.790 1.564 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.304 0.867 1.940 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 32 ATOM 32 C LIG 1 2.345 1.646 2.075 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 C LIG 1 1.852 2.442 3.253 0.00 0.00 +0.306 C ATOM 34 O LIG 1 0.868 2.186 3.926 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 2.637 3.500 3.538 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 2.182 3.939 4.286 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10