REMARK Name = BDB063271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.091 -2.004 -0.215 0.00 0.00 +0.074 C ATOM 2 N LIG 1 -0.229 -1.325 0.008 0.00 0.00 -0.293 NA ATOM 3 C LIG 1 -0.013 0.142 -0.051 0.00 0.00 +0.104 C ATOM 4 C LIG 1 0.686 0.633 -1.341 0.00 0.00 +0.122 C ATOM 5 N LIG 1 1.976 -0.057 -1.524 0.00 0.00 -0.307 N ATOM 6 C LIG 1 1.822 -1.530 -1.510 0.00 0.00 +0.126 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.102 0.438 -0.913 0.00 0.00 +0.162 A ATOM 8 S LIG 1 3.437 2.133 -0.771 0.00 0.00 -0.052 S ATOM 9 C LIG 1 4.919 1.802 0.027 0.00 0.00 +0.041 A ATOM 10 C LIG 1 5.078 0.423 0.121 0.00 0.00 +0.080 A ATOM 11 C LIG 1 6.237 -0.085 0.739 0.00 0.00 +0.029 A ATOM 12 C LIG 1 7.200 0.795 1.247 0.00 0.00 +0.014 A ATOM 13 C LIG 1 7.027 2.182 1.155 0.00 0.00 +0.056 A ATOM 14 C LIG 1 5.878 2.699 0.531 0.00 0.00 +0.029 A ATOM 15 N LIG 1 4.053 -0.327 -0.421 0.00 0.00 -0.225 NA BRANCH 13 16 ATOM 16 C LIG 1 8.085 3.122 1.686 0.00 0.00 +0.417 C ATOM 17 F LIG 1 8.790 2.601 2.729 0.00 0.00 -0.166 F ATOM 18 F LIG 1 9.005 3.450 0.739 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.572 4.300 2.137 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 0.805 -4.353 -1.340 0.00 0.00 +0.005 C ATOM 21 C LIG 1 1.060 -3.545 -0.073 0.00 0.00 +0.017 C ENDBRANCH 1 21 BRANCH 2 22 ATOM 22 C LIG 1 -1.311 -1.806 -0.870 0.00 0.00 +0.125 C BRANCH 22 23 ATOM 23 C LIG 1 -2.682 -1.101 -0.751 0.00 0.00 +0.244 C BRANCH 23 24 ATOM 24 O LIG 1 -3.153 -1.185 0.593 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.280 -0.479 0.921 0.00 0.00 +0.139 A ATOM 26 C LIG 1 -4.576 -0.353 2.287 0.00 0.00 +0.083 A ATOM 27 CL LIG 1 -3.555 -1.045 3.500 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -5.706 0.351 2.709 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -6.561 0.930 1.772 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.296 0.799 0.404 0.00 0.00 -0.033 A ATOM 31 C LIG 1 -5.151 0.098 -0.013 0.00 0.00 +0.051 A BRANCH 30 32 ATOM 32 C LIG 1 -7.213 1.433 -0.612 0.00 0.00 +0.155 C BRANCH 32 33 ATOM 33 C LIG 1 -6.852 2.864 -0.904 0.00 0.00 +0.309 C ATOM 34 O LIG 1 -7.294 3.851 -0.339 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.929 2.989 -1.879 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 -5.777 3.956 -1.934 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 10