REMARK Name = BDB047309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.087 -0.376 -0.119 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.928 1.015 0.147 0.00 0.00 +0.132 A ATOM 3 C LIG 1 1.458 1.996 -0.720 0.00 0.00 +0.039 A ATOM 4 C LIG 1 2.030 1.528 -1.895 0.00 0.00 +0.164 A ATOM 5 O LIG 1 2.617 2.319 -2.879 0.00 0.00 -0.407 OA ATOM 6 C LIG 1 3.075 1.376 -3.805 0.00 0.00 +0.422 A ATOM 7 N LIG 1 2.727 0.099 -3.421 0.00 0.00 -0.266 N ATOM 8 O LIG 1 3.699 1.669 -4.814 0.00 0.00 -0.223 OA ATOM 9 C LIG 1 2.107 0.183 -2.198 0.00 0.00 +0.091 A ATOM 10 C LIG 1 1.655 -0.790 -1.337 0.00 0.00 +0.037 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.678 -1.439 0.882 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 12 C LIG 1 1.413 -3.333 2.377 0.00 0.00 +0.004 C ATOM 13 C LIG 1 1.857 -2.299 1.353 0.00 0.00 +0.001 C ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 O LIG 1 0.318 1.382 1.325 0.00 0.00 -0.472 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.032 1.861 1.131 0.00 0.00 +0.311 C BRANCH 15 16 ATOM 16 C LIG 1 -2.019 0.698 1.108 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -2.330 -0.029 2.267 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -3.207 -1.116 2.214 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.796 -1.507 1.003 0.00 0.00 -0.045 A ATOM 20 C LIG 1 -3.490 -0.777 -0.154 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -2.610 0.307 -0.104 0.00 0.00 +0.008 A BRANCH 19 22 ATOM 22 C LIG 1 -4.745 -2.692 0.973 0.00 0.00 +0.013 C ATOM 23 C LIG 1 -4.272 -3.779 0.002 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -6.173 -2.252 0.642 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 15 16 BRANCH 15 25 ATOM 25 C LIG 1 -1.363 2.898 2.223 0.00 0.00 +0.351 C ATOM 26 O LIG 1 -2.414 3.035 2.832 0.00 0.00 -0.246 OA BRANCH 25 27 ATOM 27 O LIG 1 -0.359 3.775 2.458 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 -0.715 4.353 3.165 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 15 25 ENDBRANCH 14 15 ENDBRANCH 2 14 BRANCH 3 29 ATOM 29 C LIG 1 1.519 3.465 -0.393 0.00 0.00 +0.042 C BRANCH 29 30 ATOM 30 C LIG 1 2.632 3.778 0.610 0.00 0.00 +0.001 C ATOM 31 C LIG 1 2.751 5.274 0.859 0.00 0.00 +0.004 C ENDBRANCH 29 30 ENDBRANCH 3 29 BRANCH 7 32 ATOM 32 C LIG 1 3.170 -1.109 -4.083 0.00 0.00 +0.241 C BRANCH 32 33 ATOM 33 C LIG 1 4.520 -1.632 -3.602 0.00 0.00 +0.408 C ATOM 34 F LIG 1 5.484 -0.690 -3.641 0.00 0.00 -0.169 F ATOM 35 F LIG 1 4.925 -2.666 -4.377 0.00 0.00 -0.169 F ATOM 36 F LIG 1 4.441 -2.094 -2.332 0.00 0.00 -0.169 F ENDBRANCH 32 33 ENDBRANCH 7 32 TORSDOF 12