REMARK Name = BDB037528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.120 -1.730 -1.717 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.800 -0.547 -1.391 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.993 -0.081 -0.101 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.894 1.014 -0.225 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.158 1.270 -1.518 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 -0.419 -0.810 1.068 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.810 -1.635 0.629 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.455 0.354 -2.200 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.485 -2.441 -0.651 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.850 -3.613 -0.769 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.549 1.792 0.835 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.660 1.194 1.411 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.331 0.011 0.948 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.771 0.099 1.382 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.940 1.414 2.105 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.420 0.051 -0.081 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.502 1.929 2.369 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -2.156 2.909 1.164 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -4.098 1.636 3.760 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.824 1.378 4.859 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 -0.150 0.164 2.201 0.00 0.00 -0.037 A ATOM 22 C LIG 1 -0.661 -0.126 3.480 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -0.422 0.731 4.558 0.00 0.00 +0.038 A ATOM 24 C LIG 1 0.332 1.880 4.370 0.00 0.00 +0.123 A ATOM 25 F LIG 1 0.559 2.700 5.404 0.00 0.00 -0.205 F ATOM 26 C LIG 1 0.855 2.188 3.123 0.00 0.00 +0.038 A ATOM 27 C LIG 1 0.619 1.333 2.044 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 7 28 ATOM 28 N LIG 1 2.012 -0.845 0.312 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.959 -0.241 -0.497 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.259 -1.254 0.735 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.442 -2.198 1.494 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.422 -0.501 0.192 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.652 -1.165 0.087 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.785 -0.503 -0.413 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.663 0.837 -0.813 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.444 1.507 -0.696 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.326 0.843 -0.190 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.098 -1.235 -0.550 0.00 0.00 +0.417 C ATOM 39 F LIG 1 8.331 -2.114 0.464 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.175 -0.401 -0.573 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.165 -1.960 -1.700 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 8 42 ATOM 42 C LIG 1 -1.418 0.420 -3.680 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -1.404 1.744 -4.417 0.00 0.00 +0.029 C ATOM 44 C LIG 1 -0.190 0.869 -4.440 0.00 0.00 +0.029 C ENDBRANCH 8 42 BRANCH 1 46 ATOM 45 C LIG 1 -1.525 -3.228 -3.101 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.229 -2.439 -2.991 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8