REMARK Name = BDB030817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.552 -1.125 -4.619 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.428 -0.754 -3.517 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.001 -0.934 -2.175 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.839 -0.539 -1.122 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.320 -0.600 0.195 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.035 -1.085 0.489 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.730 -1.558 -0.569 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.222 -0.043 -1.405 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.073 0.106 -0.308 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.780 -0.390 0.526 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -4.845 1.314 0.006 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -5.566 1.948 -1.195 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -5.886 0.917 -2.263 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -4.805 0.637 -3.145 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.734 2.506 -0.757 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -4.848 2.971 -1.731 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -3.582 0.178 -2.694 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.265 -1.468 -1.884 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -2.629 -0.135 -3.822 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -2.959 0.135 -4.980 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -3.942 2.284 0.731 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -4.495 3.212 1.784 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -3.592 2.078 2.186 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.378 -1.155 1.835 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.241 -0.663 2.471 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.688 -1.211 2.384 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.835 -1.433 3.745 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.508 -1.587 4.827 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.125 -1.506 4.207 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.208 -1.374 3.418 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.999 -1.162 2.109 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.766 -1.084 1.583 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 5.089 -1.050 1.273 0.00 0.00 -0.295 N ATOM 34 C LIG 1 6.410 -0.924 1.892 0.00 0.00 +0.136 C ATOM 35 C LIG 1 7.482 -0.828 0.797 0.00 0.00 +0.179 C ATOM 36 O LIG 1 7.311 0.295 -0.083 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 5.945 0.719 -0.211 0.00 0.00 +0.179 C ATOM 38 C LIG 1 4.920 -0.415 -0.039 0.00 0.00 +0.136 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4