REMARK Name = BDB019271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.538 0.097 -0.863 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 0.205 -1.180 -0.198 0.00 0.00 +0.134 C ATOM 3 C LIG 1 0.379 -2.408 -1.055 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.239 -3.301 -0.409 0.00 0.00 +0.040 A ATOM 5 C LIG 1 1.590 -4.520 -0.949 0.00 0.00 +0.043 A ATOM 6 C LIG 1 1.041 -4.842 -2.191 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.172 -3.960 -2.857 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 1.441 -6.348 -2.925 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 1.670 -2.772 0.799 0.00 0.00 -0.283 N ATOM 10 H LIG 1 2.324 -3.202 1.436 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -0.165 -2.727 -2.288 0.00 0.00 +0.009 A ATOM 12 C LIG 1 1.136 -1.505 1.021 0.00 0.00 +0.243 C ATOM 13 O LIG 1 1.348 -0.807 2.002 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -1.251 -0.909 0.262 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -1.171 0.539 0.778 0.00 0.00 +0.084 C ATOM 16 C LIG 1 -2.329 1.377 0.413 0.00 0.00 +0.116 A ATOM 17 N LIG 1 -3.593 1.426 0.739 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 -4.088 2.491 0.004 0.00 0.00 +0.090 A ATOM 19 C LIG 1 -3.086 3.092 -0.769 0.00 0.00 +0.069 A ATOM 20 C LIG 1 -3.312 4.186 -1.604 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -4.621 4.681 -1.642 0.00 0.00 +0.017 A ATOM 22 C LIG 1 -5.649 4.103 -0.879 0.00 0.00 +0.061 A ATOM 23 C LIG 1 -5.393 3.002 -0.047 0.00 0.00 +0.044 A ATOM 24 N LIG 1 -1.996 2.353 -0.470 0.00 0.00 -0.326 N ATOM 25 C LIG 1 -0.608 2.350 -0.866 0.00 0.00 +0.143 C ATOM 26 C LIG 1 0.003 1.185 -0.041 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -1.875 -1.935 1.194 0.00 0.00 -0.004 A ATOM 28 C LIG 1 -2.660 -2.965 0.646 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -2.847 -3.007 -0.683 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -3.241 -3.946 1.451 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -4.189 -5.204 0.754 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -3.051 -3.917 2.829 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.276 -2.906 3.395 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -1.692 -1.925 2.585 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 22 35 ATOM 35 C LIG 1 -7.005 4.694 -0.982 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -7.315 5.646 -1.675 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -7.911 4.067 -0.212 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -8.745 4.554 -0.380 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 22 35 BRANCH 1 39 ATOM 39 C LIG 1 1.801 0.305 -1.555 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 4.747 0.556 0.890 0.00 0.00 -0.022 A ATOM 41 C LIG 1 3.548 0.839 0.217 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.088 0.015 -0.821 0.00 0.00 -0.033 A ATOM 43 C LIG 1 3.874 -1.085 -1.200 0.00 0.00 +0.005 A ATOM 44 C LIG 1 5.067 -1.375 -0.539 0.00 0.00 +0.001 A ATOM 45 C LIG 1 5.497 -0.563 0.507 0.00 0.00 +0.006 A BRANCH 40 46 ATOM 46 C LIG 1 5.199 1.419 2.045 0.00 0.00 +0.194 C BRANCH 46 48 ATOM 47 C LIG 1 6.831 2.815 1.037 0.00 0.00 +0.194 C ATOM 48 O LIG 1 6.584 1.756 1.954 0.00 0.00 -0.378 OA ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 7