REMARK Name = BDB005896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.221 0.633 -0.508 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.280 -0.236 -0.299 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.875 0.263 0.857 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.905 -0.430 1.490 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -3.294 -1.611 0.887 0.00 0.00 +0.111 A ATOM 6 N LIG 1 -2.759 -2.076 -0.269 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.330 1.464 1.213 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.769 -1.397 -0.907 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.428 1.740 0.302 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.362 -2.462 1.469 0.00 0.00 +0.181 A ATOM 11 N LIG 1 -5.089 -2.054 2.547 0.00 0.00 -0.288 N ATOM 12 H LIG 1 -5.065 -1.200 3.072 0.00 0.00 +0.172 HD ATOM 13 C LIG 1 -5.978 -3.053 2.808 0.00 0.00 +0.342 A ATOM 14 O LIG 1 -6.820 -3.063 3.687 0.00 0.00 -0.245 OA ATOM 15 N LIG 1 -5.720 -4.032 1.866 0.00 0.00 -0.226 N ATOM 16 H LIG 1 -6.209 -4.910 1.761 0.00 0.00 +0.194 HD ATOM 17 N LIG 1 -4.708 -3.643 1.029 0.00 0.00 -0.150 NA ENDBRANCH 5 10 BRANCH 8 18 ATOM 18 C LIG 1 -1.379 -1.923 -2.208 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -1.430 -1.144 -3.373 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -1.061 -1.696 -4.597 0.00 0.00 +0.060 A ATOM 21 CL LIG 1 -1.094 -0.744 -6.024 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -0.661 -3.021 -4.632 0.00 0.00 +0.130 A ATOM 23 N LIG 1 -0.616 -3.817 -3.540 0.00 0.00 -0.261 NA ATOM 24 C LIG 1 -0.997 -3.256 -2.364 0.00 0.00 +0.120 A ENDBRANCH 8 18 BRANCH 9 25 ATOM 25 N LIG 1 0.277 2.892 0.173 0.00 0.00 -0.295 N ATOM 26 C LIG 1 0.438 3.810 1.329 0.00 0.00 +0.107 C ATOM 27 C LIG 1 1.046 5.054 0.663 0.00 0.00 +0.026 C ATOM 28 C LIG 1 0.293 5.132 -0.653 0.00 0.00 +0.021 C ATOM 29 C LIG 1 0.167 3.670 -1.072 0.00 0.00 +0.108 C BRANCH 26 30 ATOM 30 C LIG 1 -0.857 4.162 2.076 0.00 0.00 +0.235 C ATOM 31 F LIG 1 -0.631 5.230 2.896 0.00 0.00 -0.247 F ENDBRANCH 26 30 ENDBRANCH 9 25 BRANCH 1 32 ATOM 32 C LIG 1 0.978 0.370 -1.284 0.00 0.00 +0.128 C BRANCH 32 37 ATOM 33 C LIG 1 5.301 -1.485 0.274 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.072 -1.631 1.176 0.00 0.00 -0.014 C ATOM 35 C LIG 1 2.982 -2.493 0.513 0.00 0.00 +0.003 C ATOM 36 C LIG 1 1.752 -1.708 0.045 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.138 -0.357 -0.561 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.871 0.523 0.469 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.528 -0.266 1.605 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6