REMARK Name = BDB014324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.420 -2.356 0.502 0.00 0.00 +0.052 A ATOM 2 N LIG 1 -0.668 -1.256 0.106 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.545 -1.241 0.782 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.562 -2.375 1.585 0.00 0.00 +0.095 A ATOM 5 N LIG 1 1.603 -2.725 2.363 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.638 -1.875 2.272 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.705 -0.751 1.529 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.655 -0.386 0.771 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -0.661 -3.054 1.422 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -4.223 -5.187 -2.506 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.108 -4.096 -1.483 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -2.856 -3.745 -0.960 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.735 -2.705 -0.029 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.879 -2.018 0.386 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -5.127 -2.352 -0.141 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.240 -3.380 -1.077 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.865 -2.187 3.088 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.894 -1.532 3.145 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.757 -3.325 3.814 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.616 -3.389 4.278 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.689 0.792 0.030 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.825 1.304 0.179 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.874 1.653 0.148 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.414 3.110 -0.000 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.870 1.336 -0.972 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.228 2.096 -0.954 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.865 0.818 -1.536 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.720 0.037 -0.861 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.049 -0.334 -0.967 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -1.530 1.023 -0.496 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.990 1.280 0.801 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -2.412 2.562 1.166 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -2.404 3.609 0.244 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -1.952 3.366 -1.052 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -1.527 2.083 -1.418 0.00 0.00 +0.009 A BRANCH 33 36 ATOM 36 O LIG 1 -2.836 4.807 0.735 0.00 0.00 -0.434 OA BRANCH 36 37 ATOM 37 C LIG 1 -3.141 5.810 -0.219 0.00 0.00 +0.541 C ATOM 38 F LIG 1 -3.726 6.838 0.447 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.988 6.295 -0.743 0.00 0.00 -0.166 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10