REMARK Name = BDB047439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.145 0.251 0.345 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.435 -0.520 1.363 0.00 0.00 +0.058 A ATOM 3 C LIG 1 1.815 -0.294 1.333 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.637 -0.925 2.294 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.071 -1.805 3.217 0.00 0.00 +0.042 A ATOM 6 C LIG 1 0.710 -2.071 3.201 0.00 0.00 +0.022 A ATOM 7 CL LIG 1 3.079 -2.584 4.374 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 2.058 0.592 0.252 0.00 0.00 +0.168 A ATOM 9 C LIG 1 -0.125 -1.442 2.273 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.854 0.955 -0.325 0.00 0.00 +0.175 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -4.303 0.241 -0.599 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -3.852 0.343 0.731 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -2.488 0.350 1.045 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.536 0.258 0.028 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -1.959 0.162 -1.299 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -3.326 0.153 -1.604 0.00 0.00 +0.006 A BRANCH 11 18 ATOM 17 C LIG 1 -6.442 1.560 -0.408 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -5.812 0.241 -0.904 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -6.487 -0.947 -0.183 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -6.146 0.111 -2.407 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 10 21 ATOM 21 C LIG 1 0.633 1.938 -1.349 0.00 0.00 +0.358 C ATOM 22 O LIG 1 -0.316 2.694 -1.484 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 1.637 1.957 -2.249 0.00 0.00 -0.476 OA ATOM 24 H LIG 1 1.375 2.674 -2.863 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 10 21 BRANCH 8 25 ATOM 25 O LIG 1 3.237 1.136 -0.134 0.00 0.00 -0.453 OA BRANCH 25 26 ATOM 26 C LIG 1 4.367 0.368 -0.264 0.00 0.00 +0.129 A ATOM 27 C LIG 1 5.572 0.943 0.142 0.00 0.00 +0.060 A ATOM 28 C LIG 1 6.786 0.239 0.021 0.00 0.00 +0.077 A ATOM 29 C LIG 1 6.758 -1.049 -0.530 0.00 0.00 +0.053 A ATOM 30 CL LIG 1 8.190 -1.994 -0.721 0.00 0.00 -0.083 Cl ATOM 31 C LIG 1 5.551 -1.615 -0.956 0.00 0.00 +0.024 A ATOM 32 C LIG 1 4.356 -0.905 -0.832 0.00 0.00 +0.048 A BRANCH 28 33 ATOM 33 C LIG 1 8.071 0.875 0.475 0.00 0.00 +0.419 C ATOM 34 F LIG 1 8.979 1.019 -0.529 0.00 0.00 -0.166 F ATOM 35 F LIG 1 7.895 2.130 0.982 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.693 0.174 1.462 0.00 0.00 -0.166 F ENDBRANCH 28 33 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 7