REMARK Name = BDB049329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.240 0.047 -1.273 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.591 -0.985 -0.490 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.818 -0.180 0.049 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -1.881 -0.312 1.575 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.104 -0.866 1.950 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.445 -1.118 3.262 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.500 -0.799 4.235 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.255 -0.249 3.886 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.862 -1.085 5.894 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.870 -1.124 0.831 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.783 -1.555 0.829 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.936 -0.006 2.546 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.206 -0.786 -0.337 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.665 -0.960 -1.455 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.620 1.289 -0.496 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.056 2.411 0.482 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.855 3.829 -0.066 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.542 4.030 -1.408 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.123 2.969 -2.417 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.336 1.561 -1.857 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.144 1.358 -0.670 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.118 2.108 -1.311 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.879 -2.299 -1.194 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.970 -3.472 -0.425 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.795 -3.392 0.905 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.244 -4.710 -1.009 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -1.352 -6.131 -0.044 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.438 -4.799 -2.384 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -1.364 -3.647 -3.165 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.091 -2.407 -2.577 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 2.389 -0.959 -1.796 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.747 -0.193 -1.084 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.286 0.486 -0.010 0.00 0.00 -0.308 N ATOM 34 H LIG 1 1.648 1.171 0.393 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.652 0.416 0.350 0.00 0.00 +0.038 C ATOM 36 C LIG 1 4.858 1.015 -0.402 0.00 0.00 +0.044 C ATOM 37 C LIG 1 5.499 0.337 0.858 0.00 0.00 +0.073 C ATOM 38 C LIG 1 4.294 0.968 1.641 0.00 0.00 +0.044 C ATOM 39 C LIG 1 4.516 -0.846 0.567 0.00 0.00 +0.044 C BRANCH 37 40 ATOM 40 C LIG 1 6.937 0.320 1.258 0.00 0.00 +0.311 C ATOM 41 O LIG 1 7.526 1.267 1.772 0.00 0.00 -0.250 OA BRANCH 40 42 ATOM 42 O LIG 1 7.583 -0.850 1.018 0.00 0.00 -0.480 OA ATOM 43 H LIG 1 7.026 -1.522 0.580 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 5