REMARK Name = BDB029062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.936 -0.565 1.953 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.691 0.682 2.460 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -1.617 1.552 1.920 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -1.546 2.938 2.324 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -0.547 3.181 3.241 0.00 0.00 -0.297 N ATOM 6 H LIG 1 -0.449 4.128 3.570 0.00 0.00 +0.171 HD ATOM 7 C LIG 1 0.318 2.216 3.701 0.00 0.00 +0.205 A ATOM 8 CL LIG 1 1.493 2.717 4.837 0.00 0.00 -0.043 Cl ATOM 9 O LIG 1 -2.282 3.827 1.915 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.448 0.813 1.036 0.00 0.00 +0.014 A ATOM 11 N LIG 1 0.303 0.967 3.337 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -1.999 -0.498 1.085 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -3.572 1.226 0.213 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -3.650 0.828 -1.128 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -4.733 1.219 -1.929 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -5.767 1.988 -1.377 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.682 2.397 -0.042 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -6.924 3.355 0.684 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.593 2.019 0.748 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -4.722 0.778 -3.347 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -4.146 -0.239 -3.704 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -5.370 1.579 -4.251 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -5.190 1.340 -5.221 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.459 2.574 -4.060 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -6.882 2.333 -2.100 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -6.953 1.737 -2.872 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.207 -1.771 2.301 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.984 -1.077 1.512 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.812 -0.296 2.148 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.968 -2.008 1.374 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.968 -2.967 0.607 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.878 -1.945 -0.718 0.00 0.00 +0.123 A ATOM 33 N LIG 1 5.694 -0.891 -0.499 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 5.281 0.076 0.352 0.00 0.00 +0.134 A ATOM 35 C LIG 1 4.071 0.054 1.020 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 3.659 1.364 2.062 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 3.223 -1.036 0.818 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.649 -2.043 -0.053 0.00 0.00 +0.068 A BRANCH 32 40 ATOM 39 C LIG 1 4.316 -3.242 -2.661 0.00 0.00 +0.130 C ATOM 40 N LIG 1 5.287 -2.968 -1.599 0.00 0.00 -0.321 N ATOM 41 C LIG 1 6.663 -2.810 -2.068 0.00 0.00 +0.130 C ENDBRANCH 32 40 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7