REMARK Name = BDB061708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.945 -0.403 1.243 0.00 0.00 +0.125 A ATOM 2 N LIG 1 -2.540 0.739 0.847 0.00 0.00 -0.239 NA ATOM 3 C LIG 1 -1.757 1.817 0.629 0.00 0.00 +0.123 A ATOM 4 C LIG 1 -0.374 1.818 0.781 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.237 0.627 1.183 0.00 0.00 +0.076 A ATOM 6 N LIG 1 1.569 0.530 1.353 0.00 0.00 -0.249 NA ATOM 7 C LIG 1 2.350 1.626 1.138 0.00 0.00 +0.073 A ATOM 8 C LIG 1 1.805 2.841 0.727 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.430 2.941 0.551 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -0.564 -0.479 1.408 0.00 0.00 +0.072 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.700 -1.575 1.479 0.00 0.00 -0.297 N ATOM 12 H LIG 1 -2.414 -2.007 2.356 0.00 0.00 +0.154 HD BRANCH 11 18 ATOM 13 C LIG 1 -6.136 -1.477 -0.073 0.00 0.00 -0.026 A ATOM 14 C LIG 1 -6.795 -2.413 0.752 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -6.097 -3.046 1.787 0.00 0.00 +0.059 A ATOM 16 C LIG 1 -4.758 -2.743 2.009 0.00 0.00 +0.146 A ATOM 17 F LIG 1 -4.111 -3.369 3.005 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -4.074 -1.800 1.235 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -4.774 -1.196 0.184 0.00 0.00 +0.031 A BRANCH 13 21 ATOM 20 C LIG 1 -6.190 -1.081 -2.572 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -6.843 -0.764 -1.223 0.00 0.00 +0.014 C ATOM 22 C LIG 1 -6.905 0.749 -0.988 0.00 0.00 +0.012 C ENDBRANCH 13 21 BRANCH 14 23 ATOM 23 C LIG 1 -8.178 -2.758 0.571 0.00 0.00 +0.100 C ATOM 24 N LIG 1 -9.294 -3.046 0.434 0.00 0.00 -0.191 NA ENDBRANCH 14 23 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 7 25 ATOM 25 C LIG 1 3.870 1.466 1.300 0.00 0.00 +0.108 C ATOM 26 C LIG 1 4.193 0.438 2.400 0.00 0.00 +0.048 C BRANCH 25 27 ATOM 27 C LIG 1 4.529 1.141 -0.076 0.00 0.00 +0.029 C ATOM 28 C LIG 1 3.959 -0.121 -0.768 0.00 0.00 +0.022 C ATOM 29 C LIG 1 4.948 -0.794 -1.730 0.00 0.00 +0.084 C ATOM 30 N LIG 1 5.779 0.211 -2.387 0.00 0.00 -0.305 NA ATOM 31 C LIG 1 6.540 -0.356 -3.497 0.00 0.00 +0.104 C ATOM 32 C LIG 1 6.662 0.897 -1.436 0.00 0.00 +0.084 C ATOM 33 C LIG 1 6.063 1.038 -0.026 0.00 0.00 +0.022 C ENDBRANCH 25 27 BRANCH 25 34 ATOM 34 O LIG 1 4.401 2.731 1.755 0.00 0.00 -0.382 OA ATOM 35 H LIG 1 5.269 2.565 2.156 0.00 0.00 +0.211 HD ENDBRANCH 25 34 ENDBRANCH 7 25 TORSDOF 7