REMARK Name = BDB056557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.071 -1.148 0.164 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.822 -0.048 0.782 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.254 -0.467 0.317 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -3.184 0.608 -0.173 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -4.263 0.803 0.641 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.145 1.799 0.201 0.00 0.00 +0.051 A ATOM 7 C LIG 1 -4.675 2.317 -0.988 0.00 0.00 +0.080 A ATOM 8 CL LIG 1 -5.407 3.559 -1.922 0.00 0.00 -0.076 Cl ATOM 9 N LIG 1 -4.207 -0.058 1.699 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.894 -0.134 2.436 0.00 0.00 +0.155 HD ATOM 11 S LIG 1 -3.224 1.599 -1.532 0.00 0.00 -0.079 S ATOM 12 C LIG 1 -3.078 -0.872 1.598 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.781 -1.741 2.406 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -2.067 -1.730 -0.562 0.00 0.00 +0.075 C ATOM 15 N LIG 1 -0.688 -1.567 -1.035 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.276 -2.416 -1.419 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.455 1.416 0.586 0.00 0.00 -0.004 A ATOM 18 C LIG 1 0.070 1.936 -0.606 0.00 0.00 +0.145 A ATOM 19 F LIG 1 0.257 1.128 -1.657 0.00 0.00 -0.204 F ATOM 20 C LIG 1 0.382 3.292 -0.727 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.028 3.917 -2.197 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 0.165 4.160 0.341 0.00 0.00 +0.023 A ATOM 23 C LIG 1 -0.365 3.667 1.533 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.673 2.309 1.654 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.210 -0.156 0.826 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.698 0.107 1.661 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.559 -0.879 -0.156 0.00 0.00 +0.235 C ATOM 28 O LIG 1 2.100 -1.377 -1.143 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 3.964 1.010 1.973 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.547 0.295 0.835 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.448 0.102 -0.211 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.762 0.584 -0.115 0.00 0.00 +0.015 A ATOM 33 C LIG 1 6.187 1.246 1.042 0.00 0.00 +0.040 A ATOM 34 C LIG 1 5.281 1.462 2.087 0.00 0.00 +0.060 A BRANCH 33 35 ATOM 35 C LIG 1 7.576 1.754 1.208 0.00 0.00 +0.242 C ATOM 36 O LIG 1 7.854 2.582 2.067 0.00 0.00 -0.270 OA ATOM 37 N LIG 1 8.547 1.240 0.394 0.00 0.00 -0.325 N ATOM 38 H LIG 1 8.422 0.376 -0.116 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 9.497 1.504 0.626 0.00 0.00 +0.145 HD ENDBRANCH 33 35 BRANCH 29 41 ATOM 40 C LIG 1 2.940 2.571 3.373 0.00 0.00 +0.277 C ATOM 41 O LIG 1 3.035 1.199 2.976 0.00 0.00 -0.493 OA ENDBRANCH 29 41 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 42 ATOM 42 C LIG 1 -3.074 -1.932 -1.713 0.00 0.00 +0.026 C BRANCH 42 43 ATOM 43 C LIG 1 -3.215 -3.363 -2.316 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -1.886 -3.943 -2.820 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.183 -3.272 -3.516 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.825 -4.331 -1.284 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 14 42 TORSDOF 7