REMARK Name = BDB005861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 1.933 0.849 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.429 0.609 0.933 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.507 -0.201 0.592 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.473 0.705 0.155 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.689 0.268 -0.363 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.857 -1.100 -0.396 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.952 -2.006 0.055 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.771 -1.580 0.579 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.061 1.991 0.336 0.00 0.00 -0.228 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.100 -1.676 -0.935 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.257 -3.006 -0.936 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.604 -3.691 -0.596 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.459 -3.254 -1.472 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.958 -4.355 -1.641 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.041 -2.054 -1.804 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.106 -1.033 -1.430 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.923 -2.628 1.120 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.304 -3.572 0.290 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.503 -4.560 0.846 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.298 -5.702 -0.158 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.659 -4.590 2.222 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.062 -3.713 3.064 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.726 -2.769 2.494 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.516 3.519 2.724 0.00 0.00 +0.063 C ATOM 25 C LIG 1 0.045 3.153 1.307 0.00 0.00 +0.210 C ATOM 26 F LIG 1 -1.286 2.840 1.445 0.00 0.00 -0.227 F BRANCH 25 27 ATOM 27 C LIG 1 0.204 4.327 0.337 0.00 0.00 +0.120 A ATOM 28 C LIG 1 -0.252 4.188 -0.973 0.00 0.00 +0.148 A ATOM 29 F LIG 1 -0.819 3.049 -1.395 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -0.126 5.247 -1.863 0.00 0.00 +0.042 A ATOM 31 C LIG 1 0.452 6.434 -1.428 0.00 0.00 +0.022 A ATOM 32 C LIG 1 0.873 6.511 -0.111 0.00 0.00 +0.111 A ATOM 33 N LIG 1 0.757 5.498 0.778 0.00 0.00 -0.253 NA ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -0.911 0.168 1.286 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.962 0.301 0.161 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.348 -0.159 0.663 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.638 -1.613 0.303 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.629 -1.848 -1.219 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -5.046 -1.840 -1.795 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -2.748 -0.832 -1.966 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.541 -0.430 -1.128 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6