REMARK Name = BDB031493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.950 1.036 1.337 0.00 0.00 -0.011 A ATOM 2 C LIG 1 2.785 0.045 0.354 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.499 -0.263 -0.067 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.083 -1.282 -1.027 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.293 -1.279 -1.037 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.881 -0.205 -0.222 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.859 -1.960 -1.671 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.360 0.356 0.432 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.511 1.308 1.416 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.557 1.914 1.948 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.790 1.652 1.865 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.930 -0.767 0.751 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.311 -0.657 0.493 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.259 -1.212 1.358 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.842 -1.904 2.490 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.007 -2.609 3.541 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.487 -2.043 2.766 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.540 -1.484 1.902 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.342 1.406 1.846 0.00 0.00 +0.111 C ATOM 20 C LIG 1 4.928 0.261 2.683 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 4.251 2.547 2.717 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 5.170 2.875 2.795 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.294 1.802 0.688 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 7.439 2.680 0.225 0.00 0.00 +0.194 C ATOM 25 O LIG 1 6.519 2.309 1.245 0.00 0.00 -0.380 OA ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 26 ATOM 26 O LIG 1 -1.420 0.693 -1.204 0.00 0.00 -0.346 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.785 1.997 -0.760 0.00 0.00 +0.179 C BRANCH 27 28 ATOM 28 C LIG 1 -2.548 2.683 -1.877 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -2.475 4.204 -1.923 0.00 0.00 +0.019 C ATOM 30 C LIG 1 -1.741 3.401 -2.953 0.00 0.00 +0.019 C BRANCH 28 31 ATOM 31 C LIG 1 -3.860 2.068 -2.243 0.00 0.00 +0.219 C ATOM 32 O LIG 1 -4.856 2.227 -1.553 0.00 0.00 -0.275 OA ATOM 33 N LIG 1 -3.856 1.299 -3.366 0.00 0.00 -0.329 N ATOM 34 H LIG 1 -3.006 1.110 -3.878 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 -4.717 0.847 -3.640 0.00 0.00 +0.145 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 6 26 BRANCH 5 36 ATOM 36 C LIG 1 -1.074 -2.197 -1.847 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -1.608 -3.389 -1.072 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -0.761 -4.029 -0.222 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -1.254 -5.081 0.476 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -2.557 -5.535 0.367 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -3.110 -6.867 1.297 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -3.408 -4.887 -0.517 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.928 -3.804 -1.254 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11