REMARK Name = BDB049343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.457 0.221 -1.387 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.458 -0.380 -0.302 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.854 0.152 -0.691 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.915 0.003 0.388 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.019 -0.675 -0.131 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.147 -0.967 0.607 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.148 -0.574 1.943 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.038 0.072 2.507 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.521 -0.911 2.925 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.775 -1.054 -1.437 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.385 -1.617 -2.013 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.907 0.354 1.730 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.496 -0.697 -1.841 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.006 -1.019 -2.912 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.524 1.608 -1.189 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.257 2.632 -0.037 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.291 4.081 -0.521 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.686 4.452 -1.029 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.470 3.249 -1.556 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.542 2.222 -2.199 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.245 1.415 -1.931 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.370 2.231 -1.830 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.322 -1.874 -0.047 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.331 -2.347 1.277 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.442 -1.465 2.284 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.210 -3.706 1.568 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.220 -4.258 3.199 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.073 -4.628 0.535 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.061 -4.183 -0.786 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.184 -2.820 -1.075 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.629 -0.460 -0.494 0.00 0.00 -0.284 N ATOM 32 H LIG 1 2.268 -1.374 -0.743 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 1.829 0.630 -0.801 0.00 0.00 +0.235 C ATOM 34 O LIG 1 2.123 1.813 -0.641 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 35 C LIG 1 6.466 -0.608 1.284 0.00 0.00 +0.094 A ATOM 36 C LIG 1 5.794 -1.759 0.882 0.00 0.00 +0.139 A ATOM 37 F LIG 1 6.335 -2.975 1.042 0.00 0.00 -0.205 F ATOM 38 C LIG 1 4.529 -1.686 0.296 0.00 0.00 +0.062 A ATOM 39 C LIG 1 3.907 -0.449 0.099 0.00 0.00 +0.036 A ATOM 40 C LIG 1 4.575 0.709 0.502 0.00 0.00 +0.024 A ATOM 41 C LIG 1 5.846 0.633 1.090 0.00 0.00 +0.019 A BRANCH 35 43 ATOM 42 O LIG 1 8.441 -1.741 2.101 0.00 0.00 -0.245 OA ATOM 43 C LIG 1 7.808 -0.724 1.900 0.00 0.00 +0.340 C BRANCH 43 44 ATOM 44 O LIG 1 8.313 0.475 2.249 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 9.186 0.253 2.638 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 31 39 ENDBRANCH 1 33 TORSDOF 5