REMARK Name = BDB030819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.179 2.691 -1.325 0.00 0.00 +0.033 A ATOM 2 C LIG 1 0.174 1.861 -0.816 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.883 2.339 -0.007 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.926 1.418 0.527 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.937 0.107 0.024 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -1.625 0.082 -0.947 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -3.055 -0.834 0.223 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -3.222 -1.256 1.697 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -4.392 -1.945 1.835 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -2.234 -2.121 2.069 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.222 -0.076 2.659 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.762 1.117 2.074 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -2.793 1.899 1.449 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -2.814 3.354 1.824 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -1.915 4.200 1.191 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.959 5.616 1.525 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -3.624 3.744 2.667 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -0.918 3.707 0.304 0.00 0.00 +0.054 A ATOM 19 C LIG 1 0.052 4.557 -0.249 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.075 4.056 -1.061 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -2.790 -2.033 -0.664 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -3.030 -1.954 -2.154 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -3.928 -2.797 -1.293 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 2.221 2.229 -2.154 0.00 0.00 -0.298 N ATOM 25 H LIG 1 2.942 2.929 -2.307 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 2.815 -1.326 -1.689 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.314 -0.091 -1.533 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 2.773 0.926 -2.291 0.00 0.00 +0.147 A ATOM 29 C LIG 1 3.753 0.707 -3.248 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 4.393 1.952 -4.248 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 4.218 -0.580 -3.352 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.770 -1.599 -2.592 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 3.317 -1.585 1.946 0.00 0.00 +0.039 C ATOM 34 C LIG 1 2.158 -2.500 1.559 0.00 0.00 +0.133 C ATOM 35 O LIG 1 2.642 -3.858 1.558 0.00 0.00 -0.374 OA ATOM 36 C LIG 1 2.607 -4.488 0.270 0.00 0.00 +0.179 C ATOM 37 C LIG 1 3.133 -3.569 -0.839 0.00 0.00 +0.136 C ATOM 38 N LIG 1 2.311 -2.358 -0.924 0.00 0.00 -0.295 N ATOM 39 C LIG 1 1.477 -2.054 0.245 0.00 0.00 +0.139 C ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4