REMARK Name = BDB057505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.250 2.048 -3.101 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.947 1.643 -1.857 0.00 0.00 -0.331 N ATOM 3 H LIG 1 -3.945 1.898 -1.901 0.00 0.00 +0.147 HD BRANCH 2 5 ATOM 4 C LIG 1 -3.780 0.076 -0.190 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.838 0.416 -1.194 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.761 -0.462 -1.362 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -1.651 -1.649 -0.627 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.617 -1.988 0.312 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -3.686 -1.127 0.532 0.00 0.00 +0.013 A BRANCH 4 11 ATOM 10 O LIG 1 -5.536 1.498 -0.848 0.00 0.00 -0.287 OA ATOM 11 C LIG 1 -4.927 0.985 0.090 0.00 0.00 +0.195 C BRANCH 11 12 ATOM 12 C LIG 1 -5.339 1.295 1.484 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -4.411 1.345 2.531 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.837 1.651 3.825 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.184 1.918 4.074 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.107 1.888 3.029 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.686 1.583 1.734 0.00 0.00 +0.012 A ENDBRANCH 11 12 ENDBRANCH 4 11 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.121 0.972 -4.187 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -2.780 -0.050 -4.312 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 OXT LIG 1 -1.234 1.283 -5.159 0.00 0.00 -0.479 OA ATOM 21 HXT LIG 1 -1.317 0.527 -5.780 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 C LIG 1 -0.995 2.901 -2.824 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 0.185 2.230 -2.163 0.00 0.00 -0.045 A ATOM 24 C LIG 1 0.282 2.183 -0.766 0.00 0.00 +0.007 A ATOM 25 C LIG 1 1.362 1.549 -0.142 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.365 0.959 -0.908 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.281 1.017 -2.301 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.203 1.648 -2.926 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 3.466 0.305 -0.430 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 3.587 0.187 0.991 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 C LIG 1 4.863 -0.594 1.310 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 O LIG 1 4.643 -1.975 1.010 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 5.684 -2.835 1.224 0.00 0.00 +0.121 A ATOM 34 C LIG 1 5.414 -4.168 0.897 0.00 0.00 +0.047 A ATOM 35 C LIG 1 6.386 -5.155 1.067 0.00 0.00 +0.019 A ATOM 36 C LIG 1 7.637 -4.806 1.568 0.00 0.00 +0.018 A ATOM 37 BR LIG 1 8.960 -6.135 1.803 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 7.919 -3.482 1.898 0.00 0.00 +0.019 A ATOM 39 C LIG 1 6.941 -2.495 1.725 0.00 0.00 +0.047 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13