REMARK Name = BDB008805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.589 -1.413 -0.584 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.484 -0.793 -0.015 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.554 -0.866 -0.922 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.024 -1.440 -2.043 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.610 -1.636 -3.207 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.870 -1.192 -3.187 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.519 -0.627 -2.142 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.889 -0.474 -0.962 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.323 -1.781 -1.821 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.444 -1.854 1.225 0.00 0.00 +0.155 A ATOM 11 C LIG 1 4.321 -2.487 1.768 0.00 0.00 +0.165 A ATOM 12 F LIG 1 4.440 -3.233 2.877 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.060 -2.364 1.189 0.00 0.00 +0.053 A ATOM 14 C LIG 1 2.896 -1.577 0.048 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.018 -0.958 -0.517 0.00 0.00 +0.015 A ATOM 16 C LIG 1 5.284 -1.088 0.069 0.00 0.00 +0.049 A BRANCH 10 18 ATOM 17 C LIG 1 7.795 -1.492 1.320 0.00 0.00 +0.277 C ATOM 18 O LIG 1 6.620 -2.047 1.896 0.00 0.00 -0.492 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -2.647 -1.357 -4.467 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.243 -1.828 -5.517 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.926 -0.918 -4.380 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.288 -1.087 -5.274 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.562 0.059 0.131 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.370 -0.453 0.983 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.983 0.396 -0.017 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.214 1.688 0.777 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.882 -0.714 0.557 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -6.397 -0.606 0.210 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.143 -1.590 -0.948 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.922 -2.095 -0.161 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.483 -0.093 1.263 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.090 1.285 1.157 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.411 2.320 0.498 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.979 3.592 0.393 0.00 0.00 +0.013 A ATOM 35 C LIG 1 2.235 3.861 0.954 0.00 0.00 +0.055 A ATOM 36 C LIG 1 2.915 2.827 1.613 0.00 0.00 +0.013 A ATOM 37 C LIG 1 2.347 1.555 1.718 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 2.864 5.226 0.821 0.00 0.00 +0.417 C ATOM 39 F LIG 1 3.692 5.312 -0.256 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.951 6.227 0.672 0.00 0.00 -0.166 F ATOM 41 F LIG 1 3.618 5.572 1.901 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10