REMARK Name = BDB029161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.560 -0.626 -1.328 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.177 -1.363 -0.355 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.171 -0.593 0.198 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.963 -1.164 1.264 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.637 -2.504 1.542 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -2.582 -3.159 0.894 0.00 0.00 +0.111 A ATOM 7 C LIG 1 -2.296 -4.591 1.289 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -4.409 -3.163 2.583 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -4.818 -0.521 1.866 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.162 0.667 -0.458 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -1.829 -2.626 -0.030 0.00 0.00 -0.216 NA ATOM 12 C LIG 1 -2.145 0.616 -1.397 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.014 1.826 -0.283 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.406 1.698 -0.387 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.254 2.808 -0.223 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -5.684 4.059 0.053 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -4.290 4.183 0.155 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -3.578 5.721 0.491 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -3.457 3.079 -0.014 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -7.719 2.561 -0.371 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -8.157 1.475 -0.735 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.572 3.588 -0.095 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.218 4.511 0.133 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.561 3.450 -0.238 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.473 5.174 0.221 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -5.874 5.925 0.405 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.474 -1.096 -2.169 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.116 -1.537 -0.377 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.333 -2.086 -0.012 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.882 -0.829 -1.546 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.673 -0.061 -2.090 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 4.584 -0.862 0.891 0.00 0.00 +0.126 A ATOM 33 N LIG 1 4.564 -1.529 2.061 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 3.437 -2.188 2.405 0.00 0.00 +0.235 A ATOM 35 F LIG 1 3.466 -2.844 3.576 0.00 0.00 -0.182 F ATOM 36 C LIG 1 2.285 -2.220 1.637 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.903 -3.092 2.190 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 2.286 -1.522 0.430 0.00 0.00 +0.060 A ATOM 39 C LIG 1 3.453 -0.841 0.070 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 C LIG 1 7.424 1.001 -0.555 0.00 0.00 +0.170 C ATOM 41 C LIG 1 8.086 -0.065 0.318 0.00 0.00 +0.213 C ATOM 42 F LIG 1 8.393 -1.159 -0.440 0.00 0.00 -0.241 F ATOM 43 C LIG 1 6.976 -0.449 1.302 0.00 0.00 +0.146 C ATOM 44 N LIG 1 5.730 -0.185 0.566 0.00 0.00 -0.310 N ATOM 45 C LIG 1 6.021 0.401 -0.739 0.00 0.00 +0.141 C BRANCH 40 47 ATOM 46 C LIG 1 7.612 2.258 -2.559 0.00 0.00 +0.194 C ATOM 47 O LIG 1 8.157 1.219 -1.757 0.00 0.00 -0.375 OA ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 8