REMARK Name = BDB030820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 4.329 0.828 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -2.213 3.128 0.314 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.522 1.888 0.329 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.162 0.732 -0.142 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.492 -0.506 0.013 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.188 -0.611 0.526 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.430 0.559 0.951 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.527 0.820 -0.748 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -3.998 -0.324 -1.395 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.278 -0.983 -1.667 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.296 -0.965 -1.145 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.462 0.019 -0.942 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.264 1.266 -1.791 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.454 2.267 -1.185 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -6.639 0.373 0.356 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -7.622 -0.592 -1.325 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.190 2.001 -0.691 0.00 0.00 +0.207 A ATOM 18 C LIG 1 -0.223 1.790 0.856 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.535 3.221 -0.091 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -4.179 4.269 -0.007 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.098 -2.054 -0.112 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -6.147 -2.467 0.892 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -4.904 -1.754 1.355 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.392 -1.885 0.676 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.149 -2.630 0.248 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.762 -2.257 0.733 0.00 0.00 +0.147 A ATOM 27 C LIG 1 2.090 -3.562 1.072 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.917 -4.782 1.377 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.430 -3.850 1.138 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.398 -2.947 0.893 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.018 -1.700 0.570 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.725 -1.342 0.490 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.996 -0.760 0.269 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.554 0.645 0.334 0.00 0.00 +0.139 C ATOM 35 C LIG 1 5.724 1.599 -0.005 0.00 0.00 +0.136 C ATOM 36 O LIG 1 6.805 1.349 0.923 0.00 0.00 -0.370 OA ATOM 37 C LIG 1 7.326 0.081 0.462 0.00 0.00 +0.136 C ATOM 38 C LIG 1 7.434 0.274 -1.048 0.00 0.00 +0.036 C ATOM 39 C LIG 1 6.351 1.298 -1.363 0.00 0.00 +0.036 C ATOM 40 C LIG 1 6.324 -1.034 0.848 0.00 0.00 +0.139 C ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 4