REMARK Name = BDB050361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.603 0.584 0.805 0.00 0.00 +0.311 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.519 1.841 -0.055 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -0.590 1.776 -1.456 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -0.489 2.936 -2.228 0.00 0.00 +0.020 A ATOM 5 C LIG 1 -0.306 4.168 -1.605 0.00 0.00 +0.041 A ATOM 6 CL LIG 1 -0.179 5.597 -2.555 0.00 0.00 -0.084 Cl ATOM 7 C LIG 1 -0.221 4.250 -0.217 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.323 3.091 0.556 0.00 0.00 +0.009 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 0.814 0.065 1.093 0.00 0.00 +0.353 C ATOM 10 O LIG 1 1.498 0.452 2.035 0.00 0.00 -0.246 OA BRANCH 9 11 ATOM 11 O LIG 1 1.237 -0.819 0.145 0.00 0.00 -0.460 OA BRANCH 11 12 ATOM 12 C LIG 1 2.560 -1.354 0.328 0.00 0.00 +0.251 C BRANCH 12 13 ATOM 13 C LIG 1 3.632 -0.326 -0.052 0.00 0.00 +0.145 C BRANCH 13 16 ATOM 14 C LIG 1 6.987 -2.083 -0.224 0.00 0.00 +0.109 C ATOM 15 C LIG 1 5.654 -1.685 0.348 0.00 0.00 +0.210 C ATOM 16 N LIG 1 4.886 -0.913 -0.493 0.00 0.00 -0.312 N ATOM 17 H LIG 1 5.331 -0.505 -1.305 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 5.298 -2.027 1.470 0.00 0.00 -0.276 OA ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 1 9 BRANCH 1 19 ATOM 19 O LIG 1 -1.380 -0.450 0.188 0.00 0.00 -0.473 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.735 -0.453 0.360 0.00 0.00 +0.123 A ATOM 21 C LIG 1 -3.364 -1.637 -0.037 0.00 0.00 +0.058 A ATOM 22 C LIG 1 -4.755 -1.793 0.072 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -5.516 -0.727 0.570 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -4.894 0.459 0.958 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -3.507 0.597 0.852 0.00 0.00 +0.046 A BRANCH 22 26 ATOM 26 C LIG 1 -5.416 -3.071 -0.380 0.00 0.00 +0.418 C ATOM 27 F LIG 1 -5.688 -3.069 -1.714 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -6.604 -3.309 0.243 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -4.652 -4.176 -0.155 0.00 0.00 -0.166 F ENDBRANCH 22 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 9