REMARK Name = BDB016447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.785 0.694 -0.106 0.00 0.00 +0.161 A ATOM 2 N LIG 1 -3.330 1.652 0.719 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -2.303 1.346 1.524 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.667 0.095 1.527 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.551 -0.173 2.388 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.190 0.827 3.300 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -0.824 2.067 3.300 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.235 -0.806 0.627 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -1.861 2.316 2.405 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -3.270 -0.536 -0.197 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.944 0.138 -1.327 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -4.899 1.039 -1.005 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -4.935 2.326 -1.588 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -5.944 2.708 -2.474 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.949 1.810 -2.803 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.950 0.537 -2.236 0.00 0.00 +0.013 A BRANCH 11 18 ATOM 17 F LIG 1 -7.284 -1.789 -0.857 0.00 0.00 -0.166 F ATOM 18 C LIG 1 -6.034 -1.246 -0.718 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -5.199 -2.151 -1.298 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.798 -1.279 0.623 0.00 0.00 -0.166 F ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 N LIG 1 0.047 -1.445 2.402 0.00 0.00 -0.339 N ATOM 22 H LIG 1 -0.046 -1.918 1.508 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 1.392 -1.670 2.931 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.433 -1.387 1.873 0.00 0.00 -0.030 A ATOM 25 C LIG 1 3.026 -0.124 1.768 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.970 0.139 0.770 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.345 -0.850 -0.153 0.00 0.00 -0.018 A ATOM 28 C LIG 1 3.741 -2.112 -0.044 0.00 0.00 +0.009 A ATOM 29 C LIG 1 2.795 -2.378 0.951 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.337 -0.571 -1.204 0.00 0.00 -0.017 A ATOM 31 C LIG 1 6.470 -1.385 -1.363 0.00 0.00 +0.028 A ATOM 32 C LIG 1 7.407 -1.114 -2.362 0.00 0.00 +0.042 A ATOM 33 CL LIG 1 8.788 -2.127 -2.533 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 7.234 -0.032 -3.220 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.116 0.787 -3.079 0.00 0.00 +0.002 A ATOM 36 C LIG 1 5.177 0.518 -2.079 0.00 0.00 +0.008 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 6