REMARK Name = BDB025680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.545 -0.604 -0.784 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.269 0.747 -0.466 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.027 1.149 -0.133 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.091 0.226 -0.117 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.791 -1.110 -0.437 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.762 -2.036 -0.452 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.500 -1.527 -0.759 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.212 -3.737 -2.686 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.424 -2.215 -2.675 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.460 -1.767 -1.729 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.811 -2.196 -2.042 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.068 -1.816 -0.301 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.661 -2.978 0.508 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.525 -1.773 -0.061 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.877 -0.953 -1.098 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.063 -1.466 -2.477 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.462 0.657 0.224 0.00 0.00 -0.009 A ATOM 18 C LIG 1 4.271 -0.087 1.093 0.00 0.00 +0.075 A ATOM 19 C LIG 1 5.552 0.359 1.381 0.00 0.00 +0.215 A ATOM 20 N LIG 1 6.085 1.490 0.876 0.00 0.00 -0.221 NA ATOM 21 C LIG 1 5.299 2.202 0.044 0.00 0.00 +0.115 A ATOM 22 C LIG 1 4.008 1.834 -0.306 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 O LIG 1 6.290 -0.427 2.243 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 7.606 0.074 2.473 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 8.295 -0.867 3.418 0.00 0.00 +0.027 C ATOM 26 C LIG 1 9.800 -0.965 3.442 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.982 -2.106 2.902 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.385 1.607 -0.508 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.236 1.100 -0.757 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.430 2.960 -0.301 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.493 3.716 -0.085 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.813 3.501 -0.424 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.881 3.222 0.530 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.102 3.758 0.324 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.362 4.619 -0.857 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.471 5.096 -1.060 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.288 4.839 -1.682 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.460 5.441 -2.479 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.041 4.303 -1.476 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.577 2.389 1.736 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.483 2.820 2.406 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.366 1.089 1.407 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.601 2.389 2.631 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8