REMARK Name = BDB047793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.412 0.379 -0.294 0.00 0.00 +0.168 A ATOM 2 N LIG 1 -0.806 -0.894 -0.476 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.097 -1.193 -0.221 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -2.986 -0.231 0.226 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -2.507 1.058 0.387 0.00 0.00 +0.075 A ATOM 6 N LIG 1 -1.223 1.372 0.115 0.00 0.00 -0.229 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.480 -2.603 -0.447 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.547 -3.638 -0.262 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.890 -4.978 -0.472 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -3.179 -5.329 -0.875 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -4.118 -4.320 -1.073 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -3.770 -2.976 -0.864 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 O LIG 1 -3.375 -6.669 -1.042 0.00 0.00 -0.406 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.684 -7.111 -1.354 0.00 0.00 +0.575 C ATOM 15 F LIG 1 -5.562 -6.748 -0.396 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -5.092 -6.625 -2.546 0.00 0.00 -0.133 F ATOM 17 F LIG 1 -4.680 -8.460 -1.431 0.00 0.00 -0.133 F ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 -3.355 2.179 0.845 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -3.120 3.490 0.392 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -3.915 4.570 0.799 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -4.970 4.368 1.684 0.00 0.00 +0.130 A ATOM 22 C LIG 1 -5.212 3.076 2.157 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -4.417 1.999 1.747 0.00 0.00 +0.013 A BRANCH 21 24 ATOM 24 O LIG 1 -5.824 5.317 2.166 0.00 0.00 -0.406 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.640 6.653 1.730 0.00 0.00 +0.575 C ATOM 26 F LIG 1 -6.579 7.431 2.313 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -5.786 6.753 0.392 0.00 0.00 -0.133 F ATOM 28 F LIG 1 -4.426 7.122 2.089 0.00 0.00 -0.133 F ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 5 18 BRANCH 1 29 ATOM 29 C LIG 1 1.037 0.715 -0.572 0.00 0.00 +0.305 C BRANCH 29 30 ATOM 30 O LIG 1 1.835 0.348 0.557 0.00 0.00 -0.484 OA BRANCH 30 36 ATOM 31 C LIG 1 5.954 1.883 -1.779 0.00 0.00 +0.047 C ATOM 32 C LIG 1 5.259 1.222 -0.619 0.00 0.00 -0.005 A ATOM 33 C LIG 1 6.000 0.682 0.449 0.00 0.00 +0.124 A ATOM 34 C LIG 1 5.325 0.082 1.513 0.00 0.00 +0.049 A ATOM 35 C LIG 1 3.929 -0.002 1.504 0.00 0.00 +0.049 A ATOM 36 C LIG 1 3.187 0.506 0.437 0.00 0.00 +0.122 A ATOM 37 C LIG 1 3.855 1.120 -0.621 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 7.360 0.811 0.349 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 8.176 0.154 1.304 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 8.230 -1.361 1.194 0.00 0.00 +0.343 C ATOM 41 O LIG 1 8.184 -2.147 2.129 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 8.380 -1.809 -0.069 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 8.377 -2.785 0.014 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13