REMARK Name = BDB004508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.110 -0.176 1.674 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.672 0.322 0.444 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.124 -0.093 0.760 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.075 -0.029 -0.425 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.184 0.753 -0.095 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.224 1.004 -0.966 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.126 0.456 -2.243 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.005 -0.300 -2.620 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.385 0.733 -3.384 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.038 1.274 1.176 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.663 1.931 1.620 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.966 -0.536 -1.712 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.820 0.918 1.736 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.413 1.345 2.805 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.920 -1.488 1.460 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -3.060 -1.937 2.417 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -3.970 -2.964 1.756 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -3.282 -4.169 1.417 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -1.891 -4.008 1.131 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -1.611 -2.660 0.480 0.00 0.00 +0.051 C ATOM 21 N LIG 1 -0.711 -1.249 2.299 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.135 -2.094 2.386 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.428 1.762 0.019 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.276 2.059 -1.347 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.330 1.059 -2.241 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.050 3.363 -1.790 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.141 3.697 -3.467 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.032 4.404 -0.871 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.113 4.134 0.489 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.339 2.826 0.930 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.730 -1.942 1.253 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.486 -0.736 1.261 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.405 0.225 0.893 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.102 1.188 0.820 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.695 -0.129 0.320 0.00 0.00 +0.073 C ATOM 36 C LIG 1 3.550 -0.430 -1.179 0.00 0.00 +0.025 C ATOM 37 C LIG 1 4.898 -0.734 -1.824 0.00 0.00 +0.033 C ATOM 38 C LIG 1 5.907 0.385 -1.574 0.00 0.00 +0.115 C ATOM 39 C LIG 1 6.055 0.686 -0.083 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.708 0.996 0.561 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 7.171 0.021 -2.113 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.464 -0.799 -1.679 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4