REMARK Name = BDB041052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.847 -0.587 -0.334 0.00 0.00 -0.313 N ATOM 2 C LIG 1 0.904 0.411 0.030 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -0.326 -0.028 -0.452 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.781 0.329 -0.610 0.00 0.00 +0.173 C ATOM 5 C LIG 1 -2.379 0.576 0.750 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -2.887 1.880 0.784 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -3.533 2.398 1.886 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.673 1.556 2.991 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.179 0.239 2.975 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.468 2.141 4.402 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.644 2.528 -0.422 0.00 0.00 -0.283 N ATOM 12 H LIG 1 -2.908 3.476 -0.649 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.528 -0.265 1.844 0.00 0.00 +0.010 A ATOM 14 N LIG 1 -2.325 -0.876 -1.298 0.00 0.00 -0.242 N ATOM 15 C LIG 1 -1.339 -1.841 -1.571 0.00 0.00 +0.254 C ATOM 16 O LIG 1 -1.423 -2.901 -2.166 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -1.978 1.692 -1.327 0.00 0.00 +0.251 C ATOM 18 O LIG 1 -1.672 2.005 -2.467 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 -0.134 -1.290 -1.025 0.00 0.00 +0.061 A ATOM 20 C LIG 1 1.170 -1.655 -0.901 0.00 0.00 +0.105 A ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 -3.718 -1.125 -1.464 0.00 0.00 +0.075 A ATOM 22 C LIG 1 -4.260 -2.400 -1.219 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -3.501 -3.385 -0.719 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -5.622 -2.660 -1.372 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -6.482 -1.639 -1.767 0.00 0.00 +0.023 A ATOM 26 C LIG 1 -5.966 -0.368 -2.000 0.00 0.00 +0.043 A ATOM 27 CL LIG 1 -7.023 0.902 -2.483 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 -4.599 -0.107 -1.850 0.00 0.00 +0.046 A ENDBRANCH 14 21 BRANCH 1 32 ATOM 29 C LIG 1 5.957 -0.389 -0.241 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.399 -1.546 0.133 0.00 0.00 -0.158 NA ATOM 31 C LIG 1 4.052 -1.599 0.112 0.00 0.00 +0.245 A ATOM 32 C LIG 1 3.260 -0.526 -0.257 0.00 0.00 +0.127 A ATOM 33 C LIG 1 3.945 0.607 -0.641 0.00 0.00 +0.147 A ATOM 34 N LIG 1 5.288 0.707 -0.631 0.00 0.00 -0.201 NA BRANCH 29 36 ATOM 35 C LIG 1 7.896 0.850 -0.640 0.00 0.00 +0.280 C ATOM 36 O LIG 1 7.334 -0.379 -0.200 0.00 0.00 -0.466 OA ENDBRANCH 29 36 BRANCH 31 37 ATOM 37 O LIG 1 3.441 -2.751 0.564 0.00 0.00 -0.478 OA ATOM 38 C LIG 1 4.348 -3.810 0.854 0.00 0.00 +0.279 C ENDBRANCH 31 37 ENDBRANCH 1 32 BRANCH 2 39 ATOM 39 C LIG 1 1.289 1.630 0.849 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.638 1.637 2.231 0.00 0.00 +0.014 C ATOM 41 C LIG 1 1.029 2.937 0.104 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 5