REMARK Name = BDB037601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.519 -2.190 0.842 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.290 -1.092 0.436 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.793 0.006 -0.240 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.942 0.643 -0.787 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.062 -0.001 -0.415 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.681 0.206 -0.405 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.424 -0.590 0.692 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.661 -0.887 0.533 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.878 -2.039 0.750 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.657 -2.999 0.764 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.952 1.700 -0.373 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.569 2.310 -1.482 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.841 3.679 -1.483 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.507 4.446 -0.374 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.771 5.759 -0.378 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.907 3.869 0.737 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.634 2.500 0.741 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.594 -1.347 1.504 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.166 -1.806 2.757 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.102 -2.219 3.708 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.465 -2.158 3.422 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.898 -1.673 2.190 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.968 -1.259 1.235 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.872 -0.674 0.448 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.205 -1.594 0.173 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.752 0.146 1.120 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.394 1.042 1.874 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.202 -0.133 0.922 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.687 -0.776 -0.226 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.064 -1.019 -0.382 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.949 -0.589 0.619 0.00 0.00 +0.012 A ATOM 32 C LIG 1 7.471 0.065 1.755 0.00 0.00 +0.001 A ATOM 33 C LIG 1 6.103 0.295 1.904 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.581 -1.690 -1.631 0.00 0.00 +0.417 C ATOM 35 F LIG 1 6.730 -2.641 -2.107 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.777 -2.315 -1.453 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.764 -0.809 -2.652 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.096 -4.205 -0.488 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.035 -3.564 0.893 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.990 1.838 -1.714 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 -3.308 2.006 -2.334 0.00 0.00 -0.298 N ATOM 42 C LIG 1 -4.253 2.740 -1.611 0.00 0.00 +0.230 C ATOM 43 O LIG 1 -3.924 3.472 -0.676 0.00 0.00 -0.274 OA ATOM 44 C LIG 1 -3.645 1.094 -3.418 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 45 C LIG 1 -5.695 2.616 -2.059 0.00 0.00 +0.214 C BRANCH 45 46 ATOM 46 C LIG 1 -6.633 3.218 -1.107 0.00 0.00 +0.072 C ATOM 47 N LIG 1 -7.440 3.666 -0.401 0.00 0.00 -0.196 NA ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10