REMARK Name = BDB005672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.444 0.725 0.179 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.632 0.066 0.447 0.00 0.00 +0.096 A ATOM 3 C LIG 1 2.490 0.523 -0.552 0.00 0.00 +0.095 A ATOM 4 C LIG 1 3.796 0.045 -0.644 0.00 0.00 +0.063 A ATOM 5 C LIG 1 4.161 -0.894 0.304 0.00 0.00 +0.130 A ATOM 6 N LIG 1 3.338 -1.339 1.286 0.00 0.00 -0.240 NA ATOM 7 N LIG 1 1.877 1.447 -1.353 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 2.069 -0.868 1.392 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.660 1.575 -0.888 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 5.515 -1.479 0.301 0.00 0.00 +0.268 A ATOM 11 O LIG 1 6.356 -1.036 -0.667 0.00 0.00 -0.386 OA ATOM 12 C LIG 1 7.509 -1.724 -0.442 0.00 0.00 +0.436 A ATOM 13 O LIG 1 8.533 -1.626 -1.092 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 7.273 -2.524 0.639 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.936 -3.162 1.058 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 6.009 -2.369 1.110 0.00 0.00 -0.128 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.296 -1.381 2.509 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.059 -0.616 3.659 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.312 -1.151 4.704 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.010 -0.219 6.108 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.174 -2.442 4.578 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.044 -3.222 3.494 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.790 -2.681 2.500 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.314 2.407 -1.336 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -0.535 2.556 -2.807 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -0.383 4.056 -3.080 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -0.890 4.673 -1.793 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -0.276 3.761 -0.740 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 0.312 1.717 -3.760 0.00 0.00 +0.235 C ATOM 30 F LIG 1 -0.172 1.876 -5.027 0.00 0.00 -0.247 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 31 ATOM 31 C LIG 1 -0.835 0.538 0.846 0.00 0.00 +0.128 C BRANCH 31 36 ATOM 32 C LIG 1 -5.402 -2.380 -0.258 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.493 -1.162 -0.434 0.00 0.00 -0.014 C ATOM 34 C LIG 1 -3.283 -1.527 -1.311 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -2.110 -0.590 -1.050 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.589 -0.729 0.395 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.718 -1.082 1.386 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -4.078 -0.568 0.924 0.00 0.00 +0.003 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 6