REMARK Name = BDB025916 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.460 -0.942 0.823 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.976 0.269 0.263 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.388 0.434 -0.019 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.325 -0.569 0.280 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.833 -1.740 0.872 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.673 -2.732 1.204 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.524 -1.926 1.141 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -3.167 -4.219 2.218 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.106 -3.006 2.192 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.019 -3.122 1.027 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.249 -2.357 1.241 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.331 -2.696 -0.210 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.681 -1.299 -0.156 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.828 -1.123 1.033 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.332 -1.659 2.310 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.756 -0.386 -0.007 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.572 -1.377 -0.513 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.888 -1.229 -0.793 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.448 -0.033 -0.559 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.745 0.997 -0.062 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.432 0.800 0.198 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.794 0.140 -0.807 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.300 1.515 -0.792 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.799 1.513 -1.127 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.102 0.958 -2.418 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.149 -0.025 -2.854 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.477 -0.795 -1.705 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.934 1.292 0.072 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.847 1.032 0.434 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.748 2.575 -0.385 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.692 3.061 -0.776 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.975 3.420 -0.472 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -4.008 3.444 0.482 0.00 0.00 +0.071 A ATOM 34 CL LIG 1 -3.922 2.501 1.938 0.00 0.00 -0.081 Cl ATOM 35 C LIG 1 -5.120 4.278 0.262 0.00 0.00 +0.060 A ATOM 36 CL LIG 1 -6.452 4.363 1.367 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -5.195 5.085 -0.879 0.00 0.00 +0.021 A ATOM 38 C LIG 1 -4.163 5.075 -1.811 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -3.059 4.250 -1.607 0.00 0.00 +0.014 A ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 5