REMARK Name = BDB064308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.072 -0.534 1.094 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.545 0.439 0.062 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -2.085 0.149 0.104 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.999 -1.419 0.336 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.955 -1.586 1.366 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.491 -2.494 1.242 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.733 0.549 -1.254 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -2.999 1.897 -1.571 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -2.703 2.877 -0.709 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.564 2.290 -2.784 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.879 1.332 -3.733 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.573 1.800 -5.234 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.627 -0.009 -3.471 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.058 -0.393 -2.249 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.035 1.868 0.150 0.00 0.00 -0.041 A ATOM 16 C LIG 1 0.012 2.586 1.354 0.00 0.00 +0.016 A ATOM 17 C LIG 1 0.521 3.896 1.407 0.00 0.00 +0.055 A ATOM 18 C LIG 1 0.980 4.497 0.228 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.946 3.797 -0.975 0.00 0.00 +0.001 A ATOM 20 C LIG 1 0.446 2.495 -1.012 0.00 0.00 +0.004 A BRANCH 17 21 ATOM 21 C LIG 1 0.535 4.654 2.713 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -0.658 5.246 2.990 0.00 0.00 -0.166 F ATOM 23 F LIG 1 0.824 3.863 3.784 0.00 0.00 -0.166 F ATOM 24 F LIG 1 1.463 5.654 2.738 0.00 0.00 -0.166 F ENDBRANCH 17 21 ENDBRANCH 2 15 BRANCH 1 27 ATOM 25 N LIG 1 2.411 -0.299 0.445 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.259 0.658 0.757 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.358 -1.187 0.534 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.378 -2.375 0.216 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.595 0.584 -0.024 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.717 -0.524 -0.039 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.163 -1.754 -0.521 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.474 -1.890 -0.987 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.346 -0.796 -0.974 0.00 0.00 +0.062 A ATOM 34 C LIG 1 5.904 0.443 -0.491 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.883 2.905 0.469 0.00 0.00 +0.277 C ATOM 36 O LIG 1 4.055 1.749 0.472 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.726 -0.995 -1.480 0.00 0.00 +0.337 C ATOM 38 O LIG 1 8.183 -2.034 -1.918 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.472 0.122 -1.417 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 9.340 -0.159 -1.775 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 3 41 ATOM 41 C LIG 1 -2.860 0.844 1.292 0.00 0.00 +0.091 C BRANCH 41 42 ATOM 42 N LIG 1 -2.380 0.599 2.656 0.00 0.00 -0.329 NA ATOM 43 H LIG 1 -2.090 -0.383 2.737 0.00 0.00 +0.118 HD ATOM 44 H LIG 1 -3.143 0.732 3.318 0.00 0.00 +0.118 HD ENDBRANCH 41 42 ENDBRANCH 3 41 BRANCH 4 45 ATOM 45 C LIG 1 -3.329 -2.097 0.740 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 -3.436 -3.650 0.645 0.00 0.00 -0.036 C ATOM 47 C LIG 1 -3.209 -4.143 -0.793 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -2.459 -4.372 1.585 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -4.871 -4.042 1.064 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 12