REMARK Name = BDB027478 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.948 -0.975 -1.223 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.184 -1.144 -0.411 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.068 -2.085 0.615 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.038 -2.820 0.888 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.131 -2.619 0.119 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.111 -1.718 -0.943 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.323 -3.414 0.479 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.181 -4.702 1.032 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -4.298 -5.460 1.375 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.127 -6.686 1.891 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.576 -4.956 1.183 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.649 -5.688 1.512 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.753 -3.687 0.650 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.633 -2.921 0.303 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.353 -0.420 -0.666 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.965 0.279 0.499 0.00 0.00 +0.136 C ATOM 17 C LIG 1 3.362 0.892 0.141 0.00 0.00 +0.101 C ATOM 18 C LIG 1 4.301 -0.306 -0.241 0.00 0.00 +0.143 C ATOM 19 C LIG 1 3.578 -1.484 -0.912 0.00 0.00 +0.052 C ATOM 20 C LIG 1 2.284 -1.072 -1.604 0.00 0.00 +0.108 C BRANCH 17 21 ATOM 21 C LIG 1 3.967 1.623 1.359 0.00 0.00 +0.067 A ATOM 22 N LIG 1 3.325 1.513 2.548 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 3.856 2.158 3.610 0.00 0.00 +0.130 A ATOM 24 CL LIG 1 2.977 1.965 5.069 0.00 0.00 -0.062 Cl ATOM 25 C LIG 1 5.012 2.912 3.570 0.00 0.00 +0.040 A ATOM 26 C LIG 1 5.673 3.012 2.354 0.00 0.00 +0.005 A ATOM 27 C LIG 1 5.149 2.362 1.238 0.00 0.00 +0.025 A ENDBRANCH 17 21 BRANCH 17 28 ATOM 28 N LIG 1 3.217 1.825 -1.020 0.00 0.00 -0.317 NA ATOM 29 H LIG 1 4.145 1.937 -1.433 0.00 0.00 +0.119 HD ATOM 30 H LIG 1 2.910 2.734 -0.678 0.00 0.00 +0.119 HD ENDBRANCH 17 28 BRANCH 18 31 ATOM 31 O LIG 1 5.366 0.156 -1.103 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 5.960 -0.600 -1.261 0.00 0.00 +0.210 HD ENDBRANCH 18 31 ENDBRANCH 2 15 BRANCH 1 33 ATOM 33 C LIG 1 -0.979 0.026 -2.352 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -3.893 3.740 -1.273 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.675 3.055 -1.414 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.365 3.429 -1.185 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -0.656 2.364 -1.498 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.447 1.321 -1.901 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -2.747 1.744 -1.859 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -3.855 1.052 -2.177 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -4.957 1.809 -1.996 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -5.041 3.085 -1.561 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -3.980 5.056 -0.833 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.157 5.356 -0.322 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -4.885 5.261 -0.431 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8