REMARK Name = BDB004698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.233 0.823 0.527 0.00 0.00 +0.065 A ATOM 2 C LIG 1 3.180 -0.098 0.725 0.00 0.00 +0.088 A ATOM 3 C LIG 1 1.918 0.226 0.188 0.00 0.00 +0.043 A ATOM 4 C LIG 1 0.880 -0.704 0.405 0.00 0.00 +0.130 A ATOM 5 N LIG 1 1.080 -1.858 1.057 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.307 -2.078 1.523 0.00 0.00 +0.223 A ATOM 7 C LIG 1 1.736 1.428 -0.542 0.00 0.00 +0.046 A ATOM 8 C LIG 1 2.795 2.316 -0.724 0.00 0.00 +0.128 A ATOM 9 N LIG 1 3.355 -1.256 1.398 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 4.043 2.022 -0.190 0.00 0.00 +0.048 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 5.892 -0.550 1.718 0.00 0.00 -0.325 N ATOM 12 H LIG 1 6.822 -0.694 2.086 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 5.174 -1.251 1.875 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 5.617 0.607 1.055 0.00 0.00 +0.244 C ATOM 15 O LIG 1 6.494 1.450 0.899 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 2.587 3.559 -1.477 0.00 0.00 +0.056 N ATOM 17 O LIG 1 3.586 4.220 -1.785 0.00 0.00 -0.126 OA ATOM 18 O LIG 1 1.420 3.868 -1.756 0.00 0.00 -0.126 OA ENDBRANCH 8 16 BRANCH 4 19 ATOM 19 N LIG 1 -0.408 -0.434 -0.101 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -0.732 0.463 0.251 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -1.400 -1.475 0.146 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 -2.720 -1.035 -0.449 0.00 0.00 -0.030 A ATOM 23 C LIG 1 -3.795 -0.664 0.373 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -5.027 -0.243 -0.172 0.00 0.00 +0.073 A ATOM 25 C LIG 1 -5.161 -0.197 -1.564 0.00 0.00 +0.053 A ATOM 26 CL LIG 1 -6.626 0.303 -2.328 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 -4.093 -0.559 -2.392 0.00 0.00 +0.021 A ATOM 28 C LIG 1 -2.882 -0.973 -1.838 0.00 0.00 +0.006 A BRANCH 24 29 ATOM 29 C LIG 1 -6.161 0.144 0.739 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -5.837 0.035 2.062 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -7.267 -0.632 0.578 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -6.563 1.434 0.575 0.00 0.00 -0.166 F ENDBRANCH 24 29 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 19 TORSDOF 6