REMARK Name = BDB027286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.965 0.131 -0.438 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.294 1.021 0.414 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.967 2.201 0.745 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.192 2.554 0.295 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.829 1.696 -0.533 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.235 0.497 -0.927 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.171 2.124 -0.982 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.488 3.494 -1.074 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.749 3.915 -1.488 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.012 5.228 -1.563 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.725 2.988 -1.819 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.938 3.392 -2.219 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.452 1.629 -1.735 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -5.186 1.202 -1.316 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.986 0.693 0.906 0.00 0.00 -0.326 N ATOM 16 C LIG 1 2.036 1.661 0.499 0.00 0.00 +0.134 C ATOM 17 C LIG 1 3.388 1.387 1.230 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.417 -0.032 1.823 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.233 -0.308 2.760 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.962 0.448 2.360 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.568 2.345 2.366 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 3.700 3.277 1.956 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.466 2.156 2.816 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.536 1.643 0.214 0.00 0.00 +0.158 C ATOM 25 O LIG 1 4.978 2.798 0.095 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 5.081 0.463 -0.636 0.00 0.00 +0.057 C ATOM 27 C LIG 1 4.160 -0.174 -1.714 0.00 0.00 +0.011 C ATOM 28 C LIG 1 5.425 -0.398 -2.563 0.00 0.00 +0.001 C ATOM 29 C LIG 1 6.037 0.802 -1.816 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.312 -1.165 -0.866 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -3.067 -4.787 0.798 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -2.488 -3.947 -0.167 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -2.596 -3.893 -1.544 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -1.811 -2.898 -1.902 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.221 -2.297 -0.821 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.613 -2.977 0.299 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -1.247 -2.757 1.572 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -1.857 -3.626 2.402 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.722 -4.617 2.095 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -3.957 -5.806 0.483 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.893 -6.110 -0.482 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.988 -6.517 1.201 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 8