REMARK Name = BDB049338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.222 0.070 -1.938 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.887 -0.854 -0.907 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.194 -0.104 -0.571 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.929 -0.617 0.659 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.245 -0.938 0.317 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.166 -1.435 1.217 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.728 -1.638 2.523 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.403 -1.362 2.891 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.823 -2.258 3.698 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.449 -0.740 -1.034 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.294 -0.958 -1.544 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.492 -0.859 1.954 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.291 -0.323 -1.671 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.198 -0.165 -2.878 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.725 1.402 -0.560 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.030 1.871 0.760 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.972 2.637 1.686 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.454 3.933 1.032 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.554 3.832 -0.490 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.857 2.402 -0.931 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.688 1.446 -1.621 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.078 2.099 -1.471 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.003 -2.323 -1.279 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.765 -3.299 -0.297 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.421 -2.909 0.942 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.870 -4.662 -0.581 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.581 -5.837 0.644 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.212 -5.080 -1.864 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.445 -4.129 -2.856 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.341 -2.764 -2.567 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.941 -0.724 -2.688 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.312 -0.038 -1.887 0.00 0.00 +0.231 C ATOM 33 N LIG 1 1.913 0.644 -0.845 0.00 0.00 -0.311 N ATOM 34 H LIG 1 1.315 0.962 -0.096 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.337 0.509 -0.562 0.00 0.00 +0.073 C ATOM 36 C LIG 1 3.617 -0.799 0.182 0.00 0.00 +0.023 C ATOM 37 C LIG 1 5.109 -0.985 0.462 0.00 0.00 +0.016 C ATOM 38 C LIG 1 5.807 0.283 0.977 0.00 0.00 +0.098 C ATOM 39 C LIG 1 4.827 1.397 1.345 0.00 0.00 +0.016 C ATOM 40 C LIG 1 3.841 1.733 0.222 0.00 0.00 +0.023 C BRANCH 38 41 ATOM 41 C LIG 1 6.815 0.805 -0.026 0.00 0.00 +0.308 C ATOM 42 O LIG 1 6.678 0.871 -1.235 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 7.938 1.262 0.561 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 8.488 1.574 -0.189 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5