REMARK Name = BDB016656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.219 -0.649 -0.434 0.00 0.00 +0.039 A ATOM 2 C LIG 1 5.237 0.274 0.002 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.953 -0.282 0.111 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.714 -1.671 -0.198 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.379 -1.901 -0.005 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.621 -2.994 -0.112 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.230 -2.724 -0.308 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.333 -1.754 0.750 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.693 -1.326 0.343 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.724 0.160 0.415 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.737 0.806 -0.501 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.592 1.618 0.250 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.612 2.349 -0.318 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.769 2.249 -1.701 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.923 1.436 -2.475 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.028 3.134 -2.474 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.263 1.549 1.596 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -3.744 2.029 2.344 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.895 0.703 -1.874 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.264 0.570 0.091 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.185 0.698 1.815 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -1.698 0.436 2.904 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.532 -0.484 0.874 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.886 -0.695 0.417 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.647 -2.611 -0.615 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.800 0.294 0.495 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.929 -2.031 -0.718 0.00 0.00 +0.014 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 0.088 2.031 0.327 0.00 0.00 -0.000 A ATOM 29 C LIG 1 0.039 2.930 -0.745 0.00 0.00 +0.164 A ATOM 30 F LIG 1 -0.304 2.496 -1.967 0.00 0.00 -0.202 F ATOM 31 C LIG 1 0.344 4.267 -0.527 0.00 0.00 +0.165 A ATOM 32 CL LIG 1 0.285 5.418 -1.798 0.00 0.00 -0.059 Cl ATOM 33 N LIG 1 0.694 4.780 0.672 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 0.753 3.902 1.694 0.00 0.00 +0.113 A ATOM 35 C LIG 1 0.462 2.547 1.576 0.00 0.00 +0.026 A ENDBRANCH 20 28 BRANCH 1 39 ATOM 36 N LIG 1 7.867 1.117 -0.807 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.821 1.369 -1.034 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.141 1.761 -1.088 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 7.634 -0.214 -0.599 0.00 0.00 +0.242 C ATOM 40 O LIG 1 8.560 -1.015 -0.583 0.00 0.00 -0.270 OA ENDBRANCH 1 39 BRANCH 9 41 ATOM 41 C LIG 1 -2.732 -2.084 1.045 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -4.064 -1.977 0.367 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -4.911 -3.210 0.153 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -4.276 -2.526 -1.023 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 9 41 TORSDOF 4