REMARK Name = BDB065161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.728 -0.787 0.201 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.268 0.172 0.041 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.299 1.448 0.581 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -0.955 2.406 -0.190 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -1.234 3.680 0.479 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -2.078 4.673 -0.334 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -2.611 5.660 0.169 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -2.119 4.504 -1.698 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -2.732 5.158 -2.172 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.784 3.246 -2.330 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -0.644 2.530 -1.613 0.00 0.00 +0.128 C ATOM 12 O LIG 1 0.115 1.692 1.713 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.453 -0.511 -0.435 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -0.845 -1.837 -0.958 0.00 0.00 +0.165 C ATOM 15 N LIG 1 0.461 -1.985 -0.237 0.00 0.00 -0.258 NA ENDROOT BRANCH 14 16 ATOM 16 C LIG 1 -1.728 -3.059 -0.925 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -2.903 -3.075 -1.687 0.00 0.00 +0.129 A ATOM 18 F LIG 1 -3.217 -2.008 -2.438 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -3.762 -4.170 -1.683 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -3.450 -5.286 -0.908 0.00 0.00 +0.018 A ATOM 21 C LIG 1 -2.280 -5.292 -0.150 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 -1.856 -6.804 0.903 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 -1.419 -4.192 -0.158 0.00 0.00 +0.024 A ENDBRANCH 14 16 BRANCH 13 24 ATOM 24 C LIG 1 -2.507 -0.647 0.663 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -3.800 -0.141 0.445 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -4.787 -0.256 1.428 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -4.491 -0.877 2.638 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -5.709 -1.025 3.844 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -3.216 -1.379 2.877 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -2.228 -1.263 1.895 0.00 0.00 +0.007 A ENDBRANCH 13 24 BRANCH 1 34 ATOM 31 C LIG 1 4.439 0.122 2.096 0.00 0.00 +0.124 A ATOM 32 C LIG 1 4.056 0.819 0.944 0.00 0.00 +0.092 A ATOM 33 C LIG 1 2.856 0.515 0.297 0.00 0.00 +0.135 A ATOM 34 C LIG 1 2.008 -0.454 0.839 0.00 0.00 +0.057 A ATOM 35 C LIG 1 2.396 -1.175 1.971 0.00 0.00 +0.018 A ATOM 36 C LIG 1 3.611 -0.884 2.600 0.00 0.00 +0.046 A BRANCH 31 38 ATOM 37 C LIG 1 6.015 -0.072 3.865 0.00 0.00 +0.277 C ATOM 38 O LIG 1 5.642 0.509 2.621 0.00 0.00 -0.495 OA ENDBRANCH 31 38 BRANCH 33 39 ATOM 39 O LIG 1 2.481 1.190 -0.836 0.00 0.00 -0.489 OA BRANCH 39 40 ATOM 40 C LIG 1 3.376 0.979 -1.941 0.00 0.00 +0.167 C ATOM 41 C LIG 1 2.612 0.215 -3.018 0.00 0.00 +0.051 C ATOM 42 C LIG 1 3.810 2.346 -2.456 0.00 0.00 +0.051 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 1 34 TORSDOF 6