REMARK Name = BDB036509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.825 1.408 0.405 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.569 0.625 -0.516 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.027 0.338 -1.775 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.240 0.845 -2.053 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.003 1.600 -1.178 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.197 1.847 -1.910 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.136 1.321 -3.139 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.916 0.680 -3.219 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.450 1.904 0.080 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.732 2.347 2.602 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.462 1.635 1.608 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.848 0.163 -0.107 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.039 0.505 0.833 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.781 -0.600 -0.717 0.00 0.00 +0.145 A ATOM 15 N LIG 1 3.728 -1.163 -1.929 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 4.896 -1.807 -2.057 0.00 0.00 -0.279 N ATOM 17 H LIG 1 5.076 -2.308 -2.920 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 5.699 -1.687 -0.966 0.00 0.00 +0.047 A ATOM 19 C LIG 1 5.011 -0.904 -0.075 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.110 -2.291 -0.791 0.00 0.00 +0.112 C ATOM 21 C LIG 1 7.488 -3.014 0.453 0.00 0.00 +0.258 C ATOM 22 F LIG 1 8.764 -2.912 0.958 0.00 0.00 -0.205 F ATOM 23 F LIG 1 6.630 -3.124 1.522 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.244 -3.801 -0.778 0.00 0.00 +0.091 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 25 ATOM 25 N LIG 1 -3.361 2.521 -1.558 0.00 0.00 -0.196 N ATOM 26 H LIG 1 -4.085 2.489 -2.275 0.00 0.00 +0.175 HD BRANCH 25 27 ATOM 27 S LIG 1 -4.043 2.512 -0.028 0.00 0.00 +0.081 S ATOM 28 O LIG 1 -5.448 2.829 -0.193 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -3.216 3.359 0.806 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.959 0.822 0.516 0.00 0.00 +0.191 A ATOM 31 C LIG 1 -4.428 -0.197 -0.336 0.00 0.00 +0.150 A ATOM 32 C LIG 1 -4.327 -1.532 0.077 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.758 -1.854 1.310 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -3.306 -0.844 2.151 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -3.429 0.494 1.770 0.00 0.00 +0.150 A BRANCH 31 36 ATOM 36 O LIG 1 -4.984 0.180 -1.530 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.155 -0.825 -2.525 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 35 38 ATOM 38 O LIG 1 -2.949 1.424 2.649 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -3.972 1.825 3.564 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9