REMARK Name = BDB028934 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.534 0.641 1.670 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.900 1.346 0.557 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.936 0.673 -0.055 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.485 1.232 -1.273 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.858 2.424 -1.660 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.818 2.981 -0.930 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.328 3.066 -2.869 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.408 0.717 -1.895 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -2.208 -0.495 0.710 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.304 2.495 0.161 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.320 -0.481 1.775 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.186 -1.553 0.521 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -4.531 -1.244 0.273 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.481 -2.265 0.100 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -5.083 -3.599 0.175 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -3.744 -3.898 0.414 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -3.365 -5.183 0.491 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -2.796 -2.895 0.590 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.889 -1.898 -0.183 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.549 -2.419 -1.070 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.422 -0.919 0.614 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.985 -0.639 1.480 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.414 -0.753 0.504 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -5.981 -4.623 0.062 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -5.481 -5.460 0.051 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.505 1.035 2.602 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.381 1.295 1.078 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.752 1.979 0.650 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 1.875 0.573 2.147 0.00 0.00 +0.237 C ATOM 30 O LIG 1 2.443 -0.347 2.729 0.00 0.00 -0.274 OA BRANCH 27 38 ATOM 31 C LIG 1 9.028 -1.047 -0.589 0.00 0.00 +0.109 C ATOM 32 C LIG 1 7.750 -0.310 -0.584 0.00 0.00 +0.194 A ATOM 33 O LIG 1 6.851 -0.662 0.387 0.00 0.00 -0.440 OA ATOM 34 C LIG 1 5.784 0.158 0.160 0.00 0.00 +0.157 A ATOM 35 C LIG 1 6.092 0.957 -0.927 0.00 0.00 +0.111 A ATOM 36 C LIG 1 5.154 1.895 -1.364 0.00 0.00 +0.053 A ATOM 37 C LIG 1 3.937 1.974 -0.668 0.00 0.00 +0.064 A ATOM 38 C LIG 1 3.640 1.142 0.441 0.00 0.00 +0.056 A ATOM 39 CL LIG 1 2.797 3.156 -1.224 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 4.591 0.206 0.875 0.00 0.00 +0.073 A ATOM 41 N LIG 1 7.345 0.652 -1.392 0.00 0.00 -0.213 NA ENDBRANCH 27 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 6