REMARK Name = BDB027450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.511 0.512 0.692 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.521 0.857 -0.245 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.364 2.222 -0.487 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.060 3.219 0.117 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.986 2.872 1.037 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.236 1.534 1.338 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.707 3.995 1.671 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.179 3.929 2.995 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.855 5.007 3.566 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.290 4.909 4.830 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -4.075 6.169 2.841 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -4.726 7.200 3.395 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.617 6.272 1.535 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.937 5.193 0.959 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.222 -0.121 -0.888 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.329 -0.752 -0.136 0.00 0.00 +0.132 C ATOM 17 C LIG 1 2.745 -0.196 -0.537 0.00 0.00 +0.063 C ATOM 18 C LIG 1 2.887 -0.239 -2.081 0.00 0.00 +0.030 C ATOM 19 C LIG 1 1.721 0.455 -2.795 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.368 -0.093 -2.347 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.861 -0.990 0.161 0.00 0.00 +0.038 A ATOM 22 C LIG 1 3.967 -2.471 -0.125 0.00 0.00 +0.254 A ATOM 23 O LIG 1 3.202 -3.062 -0.878 0.00 0.00 -0.268 OA ATOM 24 N LIG 1 4.976 -3.156 0.511 0.00 0.00 -0.329 N ATOM 25 H LIG 1 5.028 -4.145 0.300 0.00 0.00 +0.168 HD ATOM 26 C LIG 1 5.869 -2.591 1.376 0.00 0.00 +0.086 A ATOM 27 C LIG 1 5.791 -1.287 1.650 0.00 0.00 +0.018 A ATOM 28 C LIG 1 4.765 -0.482 1.029 0.00 0.00 +0.012 A ENDBRANCH 17 21 BRANCH 17 29 ATOM 29 N LIG 1 2.812 1.252 -0.181 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 2.607 1.382 0.806 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 3.733 1.628 -0.389 0.00 0.00 +0.119 HD ENDBRANCH 17 29 ENDBRANCH 2 15 BRANCH 1 32 ATOM 32 C LIG 1 -1.854 -0.928 1.006 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -2.349 -4.391 -2.341 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -2.644 -3.185 -1.683 0.00 0.00 +0.147 A ATOM 35 N LIG 1 -3.579 -2.197 -1.922 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 -3.369 -1.304 -0.977 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -2.339 -1.666 -0.147 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -1.871 -2.879 -0.574 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -0.876 -3.613 -0.049 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -0.662 -4.724 -0.783 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -1.328 -5.148 -1.880 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -3.039 -4.832 -3.465 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.524 -4.085 -3.949 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -2.482 -5.469 -4.019 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 7