REMARK Name = BDB008537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.539 0.711 0.662 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.472 -0.112 0.317 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.696 0.607 0.484 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.277 1.798 1.047 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.099 2.781 1.439 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.387 2.483 1.225 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.884 1.355 0.666 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.051 0.382 0.258 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.079 1.855 1.145 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.294 0.944 0.919 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.935 1.230 1.099 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.973 0.403 0.521 0.00 0.00 +0.107 A ATOM 13 N LIG 1 3.297 -0.680 -0.221 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.611 -0.946 -0.385 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.630 -0.178 0.156 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.372 3.219 0.890 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.385 1.818 1.507 0.00 0.00 +0.013 C ATOM 18 C LIG 1 6.289 1.896 3.035 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.414 3.509 1.630 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -4.624 3.426 1.488 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -2.878 4.613 2.202 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -3.652 5.178 2.400 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.532 -0.763 -0.359 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.909 -1.072 -1.096 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.943 -0.893 -0.759 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.337 0.151 -1.805 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.921 -0.901 0.424 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.322 -1.524 0.158 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.785 -2.851 0.726 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.721 -2.029 1.478 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.541 -1.527 -0.034 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.499 -1.813 -1.522 0.00 0.00 -0.025 A ATOM 33 C LIG 1 0.799 -0.855 -2.505 0.00 0.00 +0.045 A ATOM 34 C LIG 1 0.761 -1.194 -3.858 0.00 0.00 +0.142 A ATOM 35 F LIG 1 1.045 -0.246 -4.763 0.00 0.00 -0.204 F ATOM 36 C LIG 1 0.438 -2.486 -4.260 0.00 0.00 +0.076 A ATOM 37 CL LIG 1 0.394 -2.903 -5.929 0.00 0.00 -0.081 Cl ATOM 38 C LIG 1 0.151 -3.455 -3.301 0.00 0.00 +0.023 A ATOM 39 C LIG 1 0.185 -3.120 -1.942 0.00 0.00 +0.007 A ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9