REMARK Name = BDB061617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.462 -0.746 1.619 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -2.771 -0.874 0.250 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.933 -1.611 -0.608 0.00 0.00 -0.005 A ATOM 4 C LIG 1 -0.698 -2.066 -0.114 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -0.339 -1.890 1.227 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -1.232 -1.241 2.085 0.00 0.00 +0.012 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.595 -1.068 2.919 0.00 0.00 +0.009 C ATOM 8 C LIG 1 -3.417 -0.149 2.627 0.00 0.00 +0.035 C ENDBRANCH 1 8 BRANCH 3 9 ATOM 9 C LIG 1 -2.313 -1.932 -2.037 0.00 0.00 +0.035 C ATOM 10 C LIG 1 -2.264 -3.422 -2.361 0.00 0.00 +0.009 C ENDBRANCH 3 9 BRANCH 2 11 ATOM 11 O LIG 1 -3.943 -0.352 -0.236 0.00 0.00 -0.475 OA BRANCH 11 12 ATOM 12 C LIG 1 -3.885 1.028 -0.645 0.00 0.00 +0.200 C ATOM 13 C LIG 1 -3.918 1.088 -2.185 0.00 0.00 +0.067 C ATOM 14 C LIG 1 -5.215 1.647 -0.167 0.00 0.00 +0.067 C BRANCH 12 15 ATOM 15 C LIG 1 -2.733 1.941 -0.141 0.00 0.00 +0.348 C ATOM 16 O LIG 1 -2.780 2.735 0.788 0.00 0.00 -0.247 OA BRANCH 15 17 ATOM 17 O LIG 1 -1.577 1.795 -0.825 0.00 0.00 -0.478 OA ATOM 18 H LIG 1 -0.939 2.351 -0.333 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 5 19 ATOM 19 C LIG 1 0.993 -2.383 1.737 0.00 0.00 +0.184 C BRANCH 19 20 ATOM 20 N LIG 1 2.008 -1.359 1.675 0.00 0.00 -0.208 N ATOM 21 C LIG 1 2.824 -1.084 0.569 0.00 0.00 +0.351 A ATOM 22 O LIG 1 2.845 -1.733 -0.467 0.00 0.00 -0.244 OA ATOM 23 N LIG 1 3.551 0.041 0.927 0.00 0.00 -0.250 N ATOM 24 C LIG 1 3.109 0.350 2.168 0.00 0.00 +0.230 A ATOM 25 N LIG 1 2.199 -0.429 2.663 0.00 0.00 -0.157 NA BRANCH 23 26 ATOM 26 C LIG 1 4.526 0.729 0.162 0.00 0.00 +0.052 A ATOM 27 C LIG 1 4.879 0.307 -1.127 0.00 0.00 +0.027 A ATOM 28 C LIG 1 5.844 0.988 -1.883 0.00 0.00 +0.014 A ATOM 29 C LIG 1 6.493 2.113 -1.367 0.00 0.00 +0.055 A ATOM 30 C LIG 1 6.143 2.550 -0.085 0.00 0.00 +0.014 A ATOM 31 C LIG 1 5.178 1.866 0.667 0.00 0.00 +0.027 A BRANCH 29 32 ATOM 32 C LIG 1 7.515 2.862 -2.187 0.00 0.00 +0.417 C ATOM 33 F LIG 1 8.479 3.451 -1.425 0.00 0.00 -0.166 F ATOM 34 F LIG 1 6.956 3.862 -2.922 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.177 2.068 -3.074 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 10