REMARK Name = BDB026076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.514 -0.885 0.663 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.803 0.343 0.682 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.584 0.361 0.860 0.00 0.00 +0.037 A ATOM 4 C LIG 1 1.299 -0.834 1.029 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.587 -2.039 1.027 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.217 -3.208 1.217 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.795 -2.070 0.842 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.498 -3.432 -1.483 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.230 -2.088 -1.379 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.410 -2.262 -0.492 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.620 -1.736 -1.132 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.217 -1.667 0.857 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.072 -2.424 1.881 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.737 -1.686 1.328 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.907 -0.861 0.431 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.262 -0.930 -1.008 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.752 -0.787 1.222 0.00 0.00 +0.022 A ATOM 18 S LIG 1 3.791 -1.722 0.228 0.00 0.00 -0.092 S ATOM 19 C LIG 1 5.199 -1.124 0.997 0.00 0.00 +0.004 A ATOM 20 C LIG 1 4.882 -0.221 1.992 0.00 0.00 +0.013 A ATOM 21 C LIG 1 3.477 -0.019 2.113 0.00 0.00 +0.016 A BRANCH 19 22 ATOM 22 C LIG 1 6.560 -1.601 0.568 0.00 0.00 +0.127 C BRANCH 22 23 ATOM 23 N LIG 1 7.445 -0.490 0.177 0.00 0.00 -0.293 NA ATOM 24 C LIG 1 6.943 0.201 -1.035 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.069 0.919 -1.792 0.00 0.00 +0.175 C ATOM 26 O LIG 1 9.059 0.012 -2.300 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.198 -1.171 -1.503 0.00 0.00 +0.175 C ATOM 28 C LIG 1 8.835 -0.950 -0.027 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.590 1.505 0.536 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.579 1.286 0.443 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.185 2.815 0.562 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.057 3.255 0.732 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.327 3.756 0.390 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.936 4.049 -0.901 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.967 4.915 -0.958 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.480 5.565 0.275 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.426 6.340 0.235 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.829 5.234 1.437 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.167 5.692 2.277 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.774 4.357 1.503 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.377 3.393 -2.125 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.582 2.051 -2.107 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.964 3.847 -3.264 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.047 3.598 -2.269 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7