REMARK Name = BDB062778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.660 2.541 2.031 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.920 1.638 0.995 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -1.971 1.820 0.071 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.182 0.861 -1.038 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -1.264 -0.194 -1.157 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -0.777 -0.081 -2.056 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -1.721 -1.605 -1.105 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -2.627 -2.022 -2.285 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -1.863 -2.095 -3.416 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -3.083 -3.293 -2.082 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -3.819 -1.110 -2.551 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -3.440 0.209 -2.960 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -3.214 1.053 -1.881 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -4.144 2.220 -1.733 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -3.896 3.114 -0.699 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -4.782 4.259 -0.556 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -5.094 2.331 -2.510 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -2.820 2.926 0.217 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -2.594 3.816 1.278 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.536 3.619 2.174 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -2.344 -1.879 0.250 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.469 -2.012 1.475 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -2.171 -3.220 0.923 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.367 2.363 2.981 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.508 3.181 3.566 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.027 0.301 1.613 0.00 0.00 +0.220 A ATOM 27 N LIG 1 1.906 1.032 1.711 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.583 1.635 2.872 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.406 1.511 3.980 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 2.073 2.257 5.492 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.541 0.757 3.806 0.00 0.00 +0.137 A ATOM 32 N LIG 1 3.868 0.149 2.648 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 5.455 -3.185 -0.869 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.202 -2.316 -0.784 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.217 -1.464 0.499 0.00 0.00 +0.111 C ATOM 36 N LIG 1 3.327 -0.308 0.397 0.00 0.00 -0.297 N ATOM 37 C LIG 1 2.233 -0.349 -0.570 0.00 0.00 +0.139 C ATOM 38 C LIG 1 2.737 -0.655 -1.994 0.00 0.00 +0.132 C ATOM 39 C LIG 1 4.063 -1.425 -2.023 0.00 0.00 +0.037 C BRANCH 38 40 ATOM 40 O LIG 1 1.736 -1.404 -2.699 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 1.758 -2.318 -2.366 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 5