REMARK Name = BDB029174 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.796 -2.072 -0.940 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.408 -2.215 0.279 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.547 -1.439 0.288 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.343 -1.405 1.500 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.804 -2.191 2.530 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.624 -2.908 2.373 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.503 -2.209 3.800 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.381 -0.755 1.607 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.633 -0.790 -0.975 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.899 -2.953 1.293 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.531 -1.204 -1.712 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.614 0.151 -1.486 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.206 1.396 -1.986 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.144 2.334 -2.460 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.506 2.000 -2.443 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.910 0.749 -1.950 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.587 0.321 -1.936 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.975 -0.169 -1.471 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.597 3.637 -2.944 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -4.391 3.828 -3.038 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.482 4.623 -3.270 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -6.125 5.497 -3.629 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.483 4.452 -3.259 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.455 2.879 -2.913 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.323 2.432 -2.827 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.583 -2.768 -1.356 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.327 -1.422 0.297 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.229 -1.362 0.770 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.269 -2.168 -0.866 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.769 -2.414 -1.488 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 3.050 -0.074 1.242 0.00 0.00 +0.126 A ATOM 32 N LIG 1 2.721 0.647 2.337 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 1.433 0.667 2.746 0.00 0.00 +0.235 A ATOM 34 F LIG 1 1.167 1.389 3.848 0.00 0.00 -0.182 F ATOM 35 C LIG 1 0.406 -0.003 2.110 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -1.212 0.087 2.719 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 0.722 -0.740 0.967 0.00 0.00 +0.060 A ATOM 38 C LIG 1 2.056 -0.766 0.542 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 5.946 0.369 2.726 0.00 0.00 +0.029 C ATOM 40 C LIG 1 5.298 0.901 1.443 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.388 -0.121 0.876 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.855 -0.845 -0.316 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.394 -1.020 -0.327 0.00 0.00 +0.104 C ATOM 44 N LIG 1 7.194 0.202 -0.102 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 6.364 1.324 0.387 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 8.080 0.471 -1.255 0.00 0.00 +0.108 C ATOM 47 C LIG 1 7.398 1.155 -2.449 0.00 0.00 +0.181 C ATOM 48 O LIG 1 7.955 2.446 -2.078 0.00 0.00 -0.377 OA ATOM 49 C LIG 1 8.855 1.790 -1.139 0.00 0.00 +0.181 C ENDBRANCH 44 46 ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8