REMARK Name = BDB026312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.156 -0.469 0.681 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.729 0.879 0.694 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.624 1.194 0.850 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.592 0.183 1.006 0.00 0.00 +0.037 A ATOM 5 C LIG 1 1.148 -1.147 0.993 0.00 0.00 +0.134 A ATOM 6 F LIG 1 2.012 -2.160 1.165 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.199 -1.475 0.829 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.475 -3.293 -2.254 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.344 -2.745 -0.828 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.541 -2.944 0.035 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.826 -2.882 -0.656 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.544 -2.008 1.187 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.139 -1.521 1.599 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.536 -0.738 0.492 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.832 -1.276 -0.866 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.016 0.515 1.163 0.00 0.00 +0.076 A ATOM 17 N LIG 1 3.876 -0.203 0.398 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 5.203 0.035 0.475 0.00 0.00 +0.122 A ATOM 19 C LIG 1 5.694 1.037 1.312 0.00 0.00 +0.044 A ATOM 20 C LIG 1 4.817 1.782 2.094 0.00 0.00 +0.005 A ATOM 21 C LIG 1 3.457 1.516 2.023 0.00 0.00 +0.028 A BRANCH 18 22 ATOM 22 N LIG 1 6.086 -0.715 -0.321 0.00 0.00 -0.313 N ATOM 23 C LIG 1 7.205 -1.322 0.432 0.00 0.00 +0.121 C ATOM 24 C LIG 1 7.783 -2.565 -0.291 0.00 0.00 +0.100 C ATOM 25 N LIG 1 7.817 -2.417 -1.756 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 8.304 -1.538 -1.948 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.433 -2.234 -2.256 0.00 0.00 +0.100 C ATOM 28 C LIG 1 5.412 -1.637 -1.252 0.00 0.00 +0.121 C ENDBRANCH 18 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.751 1.838 0.533 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.660 1.398 0.400 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.649 3.204 0.585 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.654 3.871 0.836 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.958 3.881 0.362 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.673 3.874 -0.910 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.848 4.529 -1.007 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.413 5.249 0.162 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.488 5.830 0.088 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.656 5.214 1.306 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.031 5.722 2.099 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.456 4.556 1.411 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.062 3.172 -2.083 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.774 3.531 -2.295 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.090 1.825 -1.922 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.730 3.427 -3.239 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6