REMARK Name = BDB023544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.584 -2.186 0.319 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -3.632 -1.051 -0.510 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.591 -0.137 -0.445 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.444 1.120 -1.171 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.319 1.755 -0.675 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.536 0.877 0.220 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -3.197 1.476 -2.057 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.492 -0.285 0.387 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.449 -1.379 1.224 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.423 -1.558 2.064 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.478 -2.325 1.192 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.239 1.573 1.559 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.288 2.138 2.316 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.041 2.785 3.530 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.261 2.878 4.010 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.571 3.689 5.494 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.315 2.326 3.289 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.066 1.677 2.075 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -6.000 -2.619 0.866 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -4.709 -3.218 0.295 0.00 0.00 +0.085 C ATOM 21 C LIG 1 -4.943 -3.767 -1.118 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 -4.350 -4.334 1.119 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.098 -4.955 1.119 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 0.651 0.584 -0.528 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 1.233 -0.706 -0.375 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 2.566 -0.796 -1.104 0.00 0.00 +0.018 C ATOM 27 C LIG 1 3.493 0.407 -1.104 0.00 0.00 +0.012 C ATOM 28 C LIG 1 2.774 0.020 -2.368 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 3.169 -2.189 -1.022 0.00 0.00 +0.169 C BRANCH 29 30 ATOM 30 O LIG 1 4.435 -2.240 -1.676 0.00 0.00 -0.368 OA BRANCH 30 31 ATOM 31 C LIG 1 5.018 -3.533 -1.629 0.00 0.00 +0.280 C BRANCH 31 32 ATOM 32 C LIG 1 6.389 -3.599 -2.304 0.00 0.00 +0.331 C ATOM 33 O LIG 1 6.973 -2.667 -2.833 0.00 0.00 -0.248 OA BRANCH 32 34 ATOM 34 O LIG 1 6.928 -4.846 -2.263 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 6.375 -5.513 -1.816 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 36 ATOM 36 C LIG 1 -0.738 2.862 -1.426 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 0.000 3.890 -0.602 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -0.740 4.703 0.198 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -0.071 5.591 0.973 0.00 0.00 +0.131 A ATOM 40 C LIG 1 1.307 5.721 0.982 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 2.081 6.859 2.005 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 2.052 4.903 0.142 0.00 0.00 +0.023 A ATOM 43 C LIG 1 1.392 3.975 -0.663 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 13