REMARK Name = BDB004533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.121 -0.478 -1.050 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.279 -1.234 -0.367 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.403 -0.179 -0.314 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.540 -0.500 0.638 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.746 -0.524 -0.067 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.961 -0.801 0.524 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.952 -1.085 1.887 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.752 -1.098 2.616 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.433 -1.442 2.689 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.521 -0.273 -1.408 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.223 -0.270 -2.133 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.534 -0.812 1.989 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.172 -0.094 -1.671 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.697 0.116 -2.778 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.610 1.153 -0.077 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.100 1.338 1.384 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -0.304 2.629 1.601 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -1.113 3.852 1.193 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -1.619 3.732 -0.237 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.400 2.434 -0.462 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.413 1.001 -0.961 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.694 1.284 -1.909 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.648 -2.596 -0.937 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -2.006 -3.632 -0.056 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.005 -3.395 1.266 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -2.367 -4.896 -0.524 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.815 -6.144 0.575 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -2.375 -5.155 -1.891 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -2.023 -4.145 -2.784 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.664 -2.877 -2.312 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.035 0.295 -0.200 0.00 0.00 -0.311 N ATOM 32 H LIG 1 1.639 1.173 -0.531 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.232 -0.807 -0.388 0.00 0.00 +0.231 C ATOM 34 O LIG 1 1.572 -1.951 -0.100 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 6.118 0.527 0.936 0.00 0.00 +0.098 C ATOM 36 C LIG 1 5.290 1.810 0.980 0.00 0.00 +0.016 C ATOM 37 C LIG 1 3.786 1.527 1.000 0.00 0.00 +0.023 C ATOM 38 C LIG 1 3.395 0.221 0.293 0.00 0.00 +0.073 C ATOM 39 C LIG 1 4.374 -0.110 -0.836 0.00 0.00 +0.023 C ATOM 40 C LIG 1 5.797 -0.316 -0.309 0.00 0.00 +0.016 C BRANCH 35 42 ATOM 41 O LIG 1 8.332 1.122 0.069 0.00 0.00 -0.251 OA ATOM 42 C LIG 1 7.589 0.873 1.003 0.00 0.00 +0.308 C BRANCH 42 43 ATOM 43 O LIG 1 8.045 0.924 2.270 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 8.990 1.166 2.172 0.00 0.00 +0.295 HD ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 5