REMARK Name = BDB062771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.905 3.466 -2.477 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.359 2.139 -2.089 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.602 1.372 -1.155 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.043 0.092 -0.790 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.284 -0.659 0.131 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.091 -0.179 0.688 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.312 1.107 0.335 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.291 -0.454 -1.365 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.669 -1.747 -0.967 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.688 -2.325 -1.815 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.979 -1.966 -0.294 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.199 -1.710 -1.208 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.222 -0.355 -1.906 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.149 -0.188 -2.841 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.238 -2.696 -2.157 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -7.349 -1.859 -0.490 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.993 0.292 -2.239 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.423 1.869 -0.580 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.538 1.662 -2.646 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.230 2.312 -3.431 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.024 -1.175 0.998 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.748 -1.714 2.208 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.247 -1.648 2.205 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.590 -0.968 1.635 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.208 -1.906 1.716 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.960 -0.962 2.006 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.365 -1.724 3.091 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 1.302 -2.728 3.994 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.698 -1.654 3.411 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.589 -0.904 2.733 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.135 -0.184 1.698 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.844 -0.198 1.327 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.020 0.614 0.990 0.00 0.00 -0.297 N ATOM 34 C LIG 1 6.457 0.379 1.149 0.00 0.00 +0.145 C ATOM 35 C LIG 1 7.067 -0.004 -0.200 0.00 0.00 +0.201 C ATOM 36 C LIG 1 6.875 1.171 -1.174 0.00 0.00 +0.277 C ATOM 37 F LIG 1 7.935 2.023 -1.125 0.00 0.00 -0.203 F ATOM 38 F LIG 1 6.846 0.681 -2.447 0.00 0.00 -0.203 F ATOM 39 C LIG 1 5.614 1.988 -0.940 0.00 0.00 +0.097 C ATOM 40 C LIG 1 4.535 1.139 -0.288 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 O LIG 1 8.442 -0.383 -0.057 0.00 0.00 -0.384 OA ATOM 42 H LIG 1 8.471 -1.204 0.466 0.00 0.00 +0.210 HD ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 5