REMARK Name = BDB062668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.048 1.342 0.441 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.013 0.206 0.300 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.381 0.808 0.780 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.000 2.334 1.026 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.435 2.337 1.335 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.587 2.018 2.300 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.102 -0.491 -1.054 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.192 -1.893 -1.102 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.198 -2.590 0.046 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.296 -2.573 -2.316 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.416 -4.290 -2.357 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.309 -1.862 -3.514 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.218 -0.472 -3.490 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.117 0.208 -2.273 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.921 0.205 2.125 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.969 0.852 2.817 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -3.512 1.973 2.318 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.510 0.358 4.002 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.027 -0.832 4.523 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.684 -1.461 5.981 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.029 -1.529 3.852 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.492 -1.023 2.660 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.124 0.106 0.145 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.772 0.011 -0.803 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.361 0.806 1.061 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.623 0.964 2.251 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.830 -1.337 -0.734 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.331 -0.592 0.358 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.029 -0.583 1.566 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.219 -1.305 1.696 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.718 -2.039 0.616 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.022 -2.053 -0.601 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.426 -2.173 -2.932 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.065 -1.286 -1.878 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.978 -2.816 0.709 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.472 -3.474 -0.188 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.558 -2.732 1.918 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.364 -3.284 1.837 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.544 0.633 -0.263 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.920 -0.768 -0.505 0.00 0.00 -0.310 NA ATOM 41 H LIG 1 -3.268 -1.187 0.361 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.003 -0.867 -1.493 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -4.463 -2.301 -1.662 0.00 0.00 +0.055 A ATOM 44 N LIG 1 -5.597 -2.671 -1.014 0.00 0.00 -0.259 NA ATOM 45 C LIG 1 -5.983 -3.961 -1.131 0.00 0.00 +0.111 A ATOM 46 C LIG 1 -5.290 -4.912 -1.861 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -4.127 -4.520 -2.511 0.00 0.00 +0.003 A ATOM 48 C LIG 1 -3.704 -3.198 -2.411 0.00 0.00 +0.024 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.332 3.310 -0.133 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -1.026 4.829 0.057 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.669 5.582 -1.130 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -1.638 5.371 1.359 0.00 0.00 +0.010 C ATOM 53 C LIG 1 0.481 5.134 0.038 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13