REMARK Name = BDB026032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.964 1.133 -0.267 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.405 1.495 -0.249 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.799 2.792 -0.588 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.155 3.752 -0.969 0.00 0.00 +0.044 A ATOM 5 C LIG 1 -1.504 3.381 -0.979 0.00 0.00 +0.135 A ATOM 6 F LIG 1 -2.457 4.269 -1.299 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.910 2.091 -0.638 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.513 -1.808 2.740 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.500 -1.781 1.586 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -2.928 -2.634 0.431 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -3.034 -4.045 0.826 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.973 -2.464 -0.711 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.431 -3.210 -1.974 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.770 -0.968 -1.097 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.304 -0.203 0.082 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.294 -0.290 1.176 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.293 5.106 -1.310 0.00 0.00 +0.113 A ATOM 18 S LIG 1 -0.318 5.925 -2.701 0.00 0.00 -0.074 S ATOM 19 C LIG 1 0.700 7.261 -2.362 0.00 0.00 +0.086 A ATOM 20 C LIG 1 1.446 6.996 -1.236 0.00 0.00 +0.148 A ATOM 21 N LIG 1 1.224 5.765 -0.645 0.00 0.00 -0.229 NA BRANCH 20 22 ATOM 22 C LIG 1 2.407 7.895 -0.668 0.00 0.00 +0.120 C ATOM 23 N LIG 1 3.174 8.652 -0.234 0.00 0.00 -0.189 NA ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 24 ATOM 24 N LIG 1 1.294 0.469 0.135 0.00 0.00 -0.280 N ATOM 25 H LIG 1 0.796 -0.391 0.362 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 2.660 0.521 0.234 0.00 0.00 +0.250 C ATOM 27 O LIG 1 3.391 1.476 0.011 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.246 -0.762 0.718 0.00 0.00 +0.065 A ATOM 29 C LIG 1 3.253 -2.000 -0.052 0.00 0.00 +0.073 A ATOM 30 C LIG 1 3.824 -3.100 0.479 0.00 0.00 +0.083 A ATOM 31 C LIG 1 4.437 -3.061 1.830 0.00 0.00 +0.249 A ATOM 32 O LIG 1 4.939 -4.060 2.326 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 4.397 -1.845 2.465 0.00 0.00 -0.328 N ATOM 34 H LIG 1 4.835 -1.810 3.380 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 3.826 -0.718 1.929 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 2.659 -2.005 -1.425 0.00 0.00 +0.418 C ATOM 37 F LIG 1 1.306 -1.902 -1.376 0.00 0.00 -0.166 F ATOM 38 F LIG 1 2.922 -3.156 -2.098 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.114 -0.993 -2.201 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 2 24 TORSDOF 6