REMARK Name = BDB041163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.288 -0.577 -1.284 0.00 0.00 -0.324 N ATOM 2 H LIG 1 0.191 -0.030 -1.996 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -3.864 -0.803 -0.948 0.00 0.00 +0.169 A ATOM 4 N LIG 1 -2.568 -0.613 -0.624 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 -1.651 -0.711 -1.608 0.00 0.00 +0.141 A ATOM 6 C LIG 1 -2.026 -1.011 -2.915 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -0.901 -1.151 -4.209 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -3.374 -1.173 -3.146 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -4.316 -1.064 -2.188 0.00 0.00 -0.234 NA BRANCH 3 11 ATOM 10 C LIG 1 -5.641 -1.718 0.535 0.00 0.00 +0.229 A ATOM 11 C LIG 1 -4.845 -0.662 0.113 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -5.050 0.545 0.784 0.00 0.00 +0.062 A ATOM 13 N LIG 1 -5.964 0.654 1.784 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 -6.672 -0.436 2.096 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -6.560 -1.633 1.519 0.00 0.00 -0.201 NA BRANCH 12 16 ATOM 16 C LIG 1 -4.264 1.801 0.444 0.00 0.00 +0.039 C ATOM 17 C LIG 1 -4.499 2.510 -0.872 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -4.960 3.144 0.404 0.00 0.00 +0.010 C ENDBRANCH 12 16 BRANCH 10 20 ATOM 19 C LIG 1 -6.351 -3.956 0.368 0.00 0.00 +0.279 C ATOM 20 O LIG 1 -5.448 -2.948 -0.072 0.00 0.00 -0.479 OA ENDBRANCH 10 20 ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.012 -0.092 0.061 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.483 0.075 0.216 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.066 1.349 0.221 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.451 1.491 0.353 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.280 0.367 0.466 0.00 0.00 +0.017 A ATOM 26 C LIG 1 3.694 -0.904 0.476 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.310 -1.049 0.344 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.726 0.556 0.602 0.00 0.00 +0.141 A ATOM 29 N LIG 1 6.699 -0.093 -0.129 0.00 0.00 -0.333 N ATOM 30 C LIG 1 6.498 -1.023 -1.215 0.00 0.00 +0.150 C ATOM 31 C LIG 1 7.923 0.349 0.296 0.00 0.00 +0.119 A ATOM 32 C LIG 1 7.666 1.299 1.267 0.00 0.00 +0.162 A ATOM 33 N LIG 1 6.293 1.423 1.424 0.00 0.00 -0.224 NA BRANCH 32 34 ATOM 34 C LIG 1 8.642 2.117 2.061 0.00 0.00 +0.436 C ATOM 35 F LIG 1 8.571 1.860 3.394 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.452 3.454 1.901 0.00 0.00 -0.164 F ATOM 37 F LIG 1 9.930 1.867 1.691 0.00 0.00 -0.164 F ENDBRANCH 32 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8