REMARK Name = BDB027016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.029 1.918 1.677 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.397 2.670 2.591 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 4.219 0.071 -1.292 0.00 0.00 +0.002 A ATOM 4 C LIG 1 4.418 1.303 -0.655 0.00 0.00 +0.036 A ATOM 5 C LIG 1 3.377 1.833 0.125 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.142 1.198 0.298 0.00 0.00 +0.010 A ATOM 7 C LIG 1 1.342 2.039 1.151 0.00 0.00 +0.044 A ATOM 8 C LIG 1 2.139 3.131 1.467 0.00 0.00 +0.095 A ATOM 9 C LIG 1 1.970 -0.044 -0.348 0.00 0.00 +0.011 A ATOM 10 N LIG 1 3.340 3.006 0.839 0.00 0.00 -0.360 N ATOM 11 H LIG 1 4.099 3.672 0.895 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 2.999 -0.588 -1.134 0.00 0.00 +0.011 A BRANCH 3 17 ATOM 13 C LIG 1 8.781 -1.238 -2.790 0.00 0.00 +0.086 C ATOM 14 C LIG 1 7.304 -1.129 -2.799 0.00 0.00 +0.104 A ATOM 15 N LIG 1 6.614 -0.440 -1.835 0.00 0.00 -0.342 N ATOM 16 H LIG 1 7.025 0.024 -1.038 0.00 0.00 +0.167 HD ATOM 17 C LIG 1 5.269 -0.524 -2.113 0.00 0.00 +0.066 A ATOM 18 C LIG 1 5.223 -1.291 -3.263 0.00 0.00 +0.139 A ATOM 19 N LIG 1 6.479 -1.651 -3.679 0.00 0.00 -0.240 NA ENDBRANCH 3 17 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 -1.018 0.865 1.099 0.00 0.00 +0.156 C BRANCH 20 21 ATOM 21 C LIG 1 -1.013 -0.422 1.918 0.00 0.00 -0.023 A ATOM 22 C LIG 1 -1.021 -0.408 3.323 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.035 -1.601 4.049 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.056 -2.825 3.385 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.071 -2.858 1.994 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.056 -1.667 1.266 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 -2.364 1.495 1.041 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 -2.629 1.764 1.991 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 -3.393 0.660 0.426 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 -4.696 1.456 0.272 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 -5.780 0.629 -0.379 0.00 0.00 -0.046 A ATOM 32 C LIG 1 -6.599 -0.203 0.397 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.587 -0.984 -0.206 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -7.758 -0.937 -1.588 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -8.975 -1.900 -2.332 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -6.948 -0.119 -2.372 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -5.959 0.662 -1.769 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 8