REMARK Name = BDB025689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.493 -0.139 0.170 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.936 -1.471 -0.002 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.006 -2.445 -0.368 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.332 -2.099 -0.552 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.179 -3.073 -0.919 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.800 -0.785 -0.382 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.854 0.191 -0.012 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.314 -1.751 0.175 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.015 -1.865 -1.123 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -4.487 -2.319 -0.933 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -5.312 -1.231 -0.233 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.658 -3.585 -0.169 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -5.225 -4.629 -1.026 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.397 -4.024 0.488 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -3.683 -5.063 1.581 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -2.617 -2.842 1.134 0.00 0.00 +0.123 C ENDBRANCH 2 8 BRANCH 6 17 ATOM 17 C LIG 1 3.214 -0.433 -0.581 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.633 0.723 -1.208 0.00 0.00 +0.124 A ATOM 19 N LIG 1 4.925 1.073 -1.402 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.875 0.241 -0.953 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.576 -0.911 -0.332 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.269 -1.218 -0.163 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.202 0.560 -1.159 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.560 1.953 -1.439 0.00 0.00 +0.136 C ATOM 25 C LIG 1 8.597 2.446 -0.416 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.804 1.667 -0.388 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.604 0.291 -0.753 0.00 0.00 +0.179 C ATOM 28 C LIG 1 8.196 -0.234 -0.433 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 6 17 BRANCH 1 30 ATOM 29 C LIG 1 -1.387 2.147 0.694 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.491 0.783 0.548 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.396 0.330 0.646 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.396 2.828 0.460 0.00 0.00 -0.270 OA BRANCH 29 38 ATOM 33 C LIG 1 -3.995 4.853 1.108 0.00 0.00 +0.156 A ATOM 34 C LIG 1 -4.936 4.196 1.908 0.00 0.00 +0.165 A ATOM 35 F LIG 1 -6.056 4.828 2.289 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -4.738 2.885 2.334 0.00 0.00 +0.043 A ATOM 37 C LIG 1 -3.584 2.200 1.954 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -2.637 2.834 1.136 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -2.841 4.164 0.726 0.00 0.00 +0.061 A BRANCH 33 41 ATOM 40 C LIG 1 -3.330 6.866 0.022 0.00 0.00 +0.277 C ATOM 41 O LIG 1 -4.303 6.141 0.763 0.00 0.00 -0.492 OA ENDBRANCH 33 41 ENDBRANCH 29 38 ENDBRANCH 1 30 TORSDOF 6