REMARK Name = BDB005911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.645 3.220 -1.186 0.00 0.00 +0.112 A ATOM 2 N LIG 1 -1.710 3.486 -0.238 0.00 0.00 -0.241 NA ATOM 3 C LIG 1 -0.975 2.471 0.291 0.00 0.00 +0.099 A ATOM 4 C LIG 1 -1.184 1.175 -0.197 0.00 0.00 +0.096 A ATOM 5 C LIG 1 -2.169 0.927 -1.157 0.00 0.00 +0.095 A ATOM 6 N LIG 1 -2.253 -0.404 -1.456 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -1.348 -0.992 -0.716 0.00 0.00 +0.200 A ATOM 8 N LIG 1 -0.615 -0.071 0.007 0.00 0.00 -0.310 N ATOM 9 C LIG 1 -2.934 1.966 -1.683 0.00 0.00 +0.061 A ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -1.083 -2.326 -0.651 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.154 -3.095 0.034 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.061 -4.581 -0.341 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -2.998 -5.234 0.661 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -2.809 -4.413 1.944 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -2.420 -4.822 -1.698 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -1.998 -3.734 -2.551 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.019 -3.157 1.547 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -0.798 -2.931 -1.997 0.00 0.00 +0.136 C ENDBRANCH 7 10 BRANCH 1 23 ATOM 19 O LIG 1 -3.959 7.677 -1.585 0.00 0.00 -0.221 OA ATOM 20 C LIG 1 -3.917 6.474 -1.784 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -4.697 5.785 -2.682 0.00 0.00 -0.295 OA ATOM 22 N LIG 1 -4.312 4.407 -2.578 0.00 0.00 -0.053 NA ATOM 23 C LIG 1 -3.386 4.393 -1.678 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -3.109 5.601 -1.170 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -2.430 5.817 -0.459 0.00 0.00 +0.174 HD ENDBRANCH 1 23 BRANCH 3 26 ATOM 26 C LIG 1 -0.052 2.855 1.344 0.00 0.00 +0.022 A ATOM 27 C LIG 1 1.077 3.640 1.076 0.00 0.00 +0.033 A ATOM 28 C LIG 1 1.933 3.999 2.113 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 3.336 4.934 1.799 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.634 3.570 3.396 0.00 0.00 +0.130 A ATOM 31 N LIG 1 0.547 2.822 3.702 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -0.277 2.503 2.675 0.00 0.00 +0.120 A ENDBRANCH 3 26 BRANCH 8 33 ATOM 33 C LIG 1 0.556 -0.417 0.796 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 1.808 -0.771 -0.036 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.830 -1.494 0.865 0.00 0.00 +0.006 C ATOM 36 C LIG 1 4.235 -1.421 0.281 0.00 0.00 +0.012 C ATOM 37 C LIG 1 4.746 0.030 0.230 0.00 0.00 +0.093 C ATOM 38 C LIG 1 3.602 1.042 0.029 0.00 0.00 +0.012 C ATOM 39 C LIG 1 2.427 0.450 -0.745 0.00 0.00 +0.006 C BRANCH 37 40 ATOM 40 C LIG 1 5.827 0.177 -0.836 0.00 0.00 +0.393 C ATOM 41 F LIG 1 6.839 -0.692 -0.619 0.00 0.00 -0.170 F ATOM 42 F LIG 1 6.351 1.421 -0.825 0.00 0.00 -0.170 F ATOM 43 F LIG 1 5.340 -0.055 -2.073 0.00 0.00 -0.170 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 6