REMARK Name = BDB026084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.935 -0.919 -0.009 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.694 0.462 0.190 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.398 0.932 0.416 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.685 0.037 0.441 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.434 -1.325 0.243 0.00 0.00 +0.135 A ATOM 6 F LIG 1 1.441 -2.212 0.241 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.855 -1.805 0.021 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.241 -1.396 0.633 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.256 -2.571 0.682 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.430 -3.349 -0.575 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.997 -4.668 -0.293 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.180 -3.413 -1.375 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.440 -3.962 -2.785 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.506 -2.015 -1.517 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.270 -1.345 -0.215 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.811 -2.070 0.954 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.050 0.498 0.701 0.00 0.00 +0.112 A ATOM 18 S LIG 1 2.724 1.789 -0.222 0.00 0.00 -0.063 S ATOM 19 C LIG 1 4.195 1.638 0.642 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.065 0.648 1.593 0.00 0.00 +0.132 A ATOM 21 N LIG 1 2.856 -0.020 1.607 0.00 0.00 -0.246 NA BRANCH 19 22 ATOM 22 C LIG 1 5.309 2.520 0.360 0.00 0.00 +0.255 C ATOM 23 N LIG 1 6.614 1.985 0.456 0.00 0.00 -0.297 N ATOM 24 C LIG 1 7.687 2.972 0.416 0.00 0.00 +0.132 C ATOM 25 O LIG 1 5.142 3.710 0.089 0.00 0.00 -0.269 OA BRANCH 23 26 ATOM 26 C LIG 1 6.920 0.611 -0.017 0.00 0.00 +0.076 C ATOM 27 C LIG 1 7.831 -0.146 0.968 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.484 -1.349 0.298 0.00 0.00 +0.002 C ATOM 29 C LIG 1 9.383 -0.934 -0.867 0.00 0.00 +0.000 C ATOM 30 C LIG 1 8.953 0.369 -1.544 0.00 0.00 +0.002 C ATOM 31 C LIG 1 7.445 0.584 -1.471 0.00 0.00 +0.022 C ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 32 ATOM 32 N LIG 1 -2.840 1.282 0.147 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.687 0.737 -0.015 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -2.917 2.645 0.263 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -1.999 3.441 0.392 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -4.321 3.134 0.170 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -5.298 2.983 1.242 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.550 3.447 1.059 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -6.935 4.105 -0.215 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -8.073 4.516 -0.396 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -5.939 4.217 -1.153 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -6.196 4.681 -2.017 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -4.660 3.750 -0.973 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -4.866 2.344 2.525 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.762 2.922 3.053 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -5.831 2.410 3.482 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.593 1.025 2.358 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7