REMARK Name = BDB049345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.086 1.031 -0.935 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.437 -0.181 -0.131 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.897 0.215 0.267 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -1.969 0.333 1.796 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.905 -0.572 2.293 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.176 -0.707 3.638 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.463 0.112 4.513 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.512 1.030 4.039 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.755 -0.004 6.207 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.482 -1.274 1.253 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.189 -1.989 1.348 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.256 1.144 2.669 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.973 -0.885 0.024 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.334 -1.356 -1.042 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.191 1.546 -0.515 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -2.673 1.370 -1.995 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -4.179 1.569 -2.145 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.572 2.993 -1.774 0.00 0.00 +0.249 C ATOM 19 F LIG 1 -4.500 3.785 -2.874 0.00 0.00 -0.206 F ATOM 20 F LIG 1 -5.873 2.995 -1.386 0.00 0.00 -0.206 F ATOM 21 C LIG 1 -3.709 3.604 -0.679 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -3.143 2.521 0.236 0.00 0.00 +0.029 C ATOM 23 N LIG 1 -0.835 2.128 -0.565 0.00 0.00 -0.298 NA ATOM 24 H LIG 1 -0.733 2.922 -1.197 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 25 ATOM 25 C LIG 1 -0.240 -1.553 -0.756 0.00 0.00 -0.004 A ATOM 26 C LIG 1 0.022 -2.646 0.089 0.00 0.00 +0.145 A ATOM 27 F LIG 1 0.095 -2.438 1.414 0.00 0.00 -0.204 F ATOM 28 C LIG 1 0.216 -3.932 -0.417 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 0.551 -5.249 0.639 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 0.145 -4.154 -1.789 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -0.127 -3.087 -2.645 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -0.321 -1.799 -2.135 0.00 0.00 +0.007 A ENDBRANCH 2 25 BRANCH 1 34 ATOM 33 O LIG 1 1.869 2.472 -0.072 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 1.542 1.396 -0.565 0.00 0.00 +0.231 C ATOM 35 N LIG 1 2.463 0.409 -0.875 0.00 0.00 -0.311 N ATOM 36 H LIG 1 2.121 -0.505 -1.139 0.00 0.00 +0.149 HD BRANCH 35 37 ATOM 37 C LIG 1 3.853 0.504 -0.445 0.00 0.00 +0.073 C ATOM 38 C LIG 1 4.743 -0.326 -1.386 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.975 -0.861 -0.670 0.00 0.00 +0.033 C ATOM 40 C LIG 1 5.587 -1.801 0.476 0.00 0.00 +0.115 C ATOM 41 C LIG 1 4.281 -1.405 1.178 0.00 0.00 +0.033 C ATOM 42 C LIG 1 3.995 0.089 1.033 0.00 0.00 +0.025 C BRANCH 40 43 ATOM 43 O LIG 1 6.655 -1.837 1.419 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 6.714 -0.966 1.848 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 1 34 TORSDOF 4