REMARK Name = BDB030688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.415 1.815 0.118 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.394 0.926 -0.294 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.057 1.333 -0.293 0.00 0.00 +0.053 A ATOM 4 C LIG 1 0.280 2.635 0.104 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.731 3.525 0.495 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -2.067 3.115 0.505 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.816 1.596 0.230 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.583 2.082 0.842 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.763 2.865 -0.108 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.641 2.080 -0.825 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.754 1.347 0.117 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.298 1.234 1.496 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.816 0.963 1.435 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 1.633 3.065 0.114 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.972 4.337 0.427 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 3.286 4.465 0.311 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.811 3.248 -0.042 0.00 0.00 +0.167 A ATOM 18 C LIG 1 2.771 2.346 -0.168 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 5.240 3.038 -0.253 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.642 1.718 -0.259 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.958 0.972 -0.174 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 6.028 3.966 -0.413 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 6.974 1.312 -0.640 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.380 -0.015 0.001 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 6.460 -1.193 -0.359 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 5.078 -1.071 0.158 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 5.042 -1.236 1.635 0.00 0.00 +0.112 C ATOM 28 C LIG 1 3.601 -1.254 2.173 0.00 0.00 +0.175 C ATOM 29 O LIG 1 2.837 -2.302 1.567 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 2.808 -2.127 0.145 0.00 0.00 +0.175 C ATOM 31 C LIG 1 4.229 -2.134 -0.441 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -1.829 -0.359 -0.688 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.841 -0.448 -0.585 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -1.083 -1.367 -1.248 0.00 0.00 +0.250 C ATOM 35 O LIG 1 0.100 -1.334 -1.565 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -1.829 -2.603 -1.554 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -2.575 -3.331 -0.619 0.00 0.00 +0.071 A ATOM 38 C LIG 1 -3.235 -4.494 -1.060 0.00 0.00 +0.052 A ATOM 39 C LIG 1 -3.105 -4.890 -2.386 0.00 0.00 +0.141 A ATOM 40 N LIG 1 -2.365 -4.207 -3.289 0.00 0.00 -0.244 NA ATOM 41 C LIG 1 -1.735 -3.089 -2.853 0.00 0.00 +0.125 A BRANCH 37 42 ATOM 42 C LIG 1 -2.682 -2.908 0.818 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.143 -3.903 1.626 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.557 -1.879 0.973 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.505 -2.509 1.360 0.00 0.00 -0.166 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 C LIG 1 -3.765 -6.073 -2.869 0.00 0.00 +0.119 C ATOM 47 N LIG 1 -4.322 -7.032 -3.214 0.00 0.00 -0.189 NA ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 11