REMARK Name = BDB052833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.846 0.100 -1.149 0.00 0.00 +0.219 A ATOM 2 N LIG 1 -1.558 1.260 -0.839 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -0.657 2.254 -0.442 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.627 1.704 -0.494 0.00 0.00 +0.017 A ATOM 5 C LIG 1 1.738 2.510 -0.156 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.552 3.846 0.225 0.00 0.00 +0.037 A ATOM 7 C LIG 1 0.271 4.394 0.222 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -0.842 3.615 -0.119 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.504 0.361 -0.958 0.00 0.00 +0.106 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 1.594 -0.554 -1.256 0.00 0.00 +0.252 C ATOM 11 N LIG 1 2.338 -1.030 -0.182 0.00 0.00 -0.295 N ATOM 12 C LIG 1 3.478 -1.901 -0.463 0.00 0.00 +0.123 C ATOM 13 C LIG 1 4.452 -1.985 0.724 0.00 0.00 +0.100 C ATOM 14 N LIG 1 3.845 -2.401 2.001 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 3.959 -3.408 2.120 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 2.411 -2.077 2.071 0.00 0.00 +0.100 C ATOM 17 C LIG 1 1.989 -0.858 1.232 0.00 0.00 +0.123 C ATOM 18 O LIG 1 1.841 -0.870 -2.418 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 -2.984 1.388 -0.877 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.657 2.102 0.124 0.00 0.00 +0.026 A ATOM 21 C LIG 1 -5.050 2.211 0.092 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -5.776 1.609 -0.933 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.114 0.891 -1.926 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -3.722 0.776 -1.899 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 6 25 ATOM 25 C LIG 1 2.756 4.645 0.580 0.00 0.00 +0.242 C ATOM 26 O LIG 1 3.882 4.296 0.252 0.00 0.00 -0.270 OA ATOM 27 N LIG 1 2.570 5.773 1.332 0.00 0.00 -0.325 N ATOM 28 H LIG 1 3.415 6.223 1.660 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 1.723 5.942 1.854 0.00 0.00 +0.145 HD ENDBRANCH 6 25 BRANCH 1 30 ATOM 30 O LIG 1 -1.502 -1.014 -1.508 0.00 0.00 -0.438 OA BRANCH 30 33 ATOM 31 C LIG 1 -2.231 -1.795 1.193 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -1.430 -2.662 0.264 0.00 0.00 -0.008 A ATOM 33 C LIG 1 -1.093 -2.238 -1.033 0.00 0.00 +0.136 A ATOM 34 C LIG 1 -0.407 -3.082 -1.907 0.00 0.00 +0.085 A ATOM 35 C LIG 1 -0.001 -4.331 -1.463 0.00 0.00 +0.127 A ATOM 36 F LIG 1 0.678 -5.140 -2.287 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -0.286 -4.760 -0.172 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -1.003 -3.929 0.691 0.00 0.00 +0.010 A ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 5