REMARK Name = BDB039477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.494 0.495 0.585 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.266 -0.872 0.649 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.081 -1.772 0.707 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.812 -1.061 0.616 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.216 0.184 0.446 0.00 0.00 -0.017 A ATOM 6 C LIG 1 0.836 0.298 0.373 0.00 0.00 +0.016 A ATOM 7 C LIG 1 0.037 -0.862 0.481 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.689 -2.116 0.642 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.081 -2.226 0.712 0.00 0.00 +0.014 A ATOM 10 C LIG 1 3.266 1.238 0.336 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.781 1.319 -0.730 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.613 1.178 -0.379 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.621 0.951 -1.299 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.918 0.879 -2.262 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.261 0.937 -1.088 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.486 0.905 -2.044 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.803 1.101 0.369 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.880 0.599 1.331 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.181 1.338 1.060 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 7 20 ATOM 20 C LIG 1 -1.442 -0.796 0.411 0.00 0.00 +0.074 A ATOM 21 N LIG 1 -2.029 -1.843 -0.212 0.00 0.00 -0.229 NA ATOM 22 C LIG 1 -3.372 -1.766 -0.291 0.00 0.00 +0.142 A ATOM 23 C LIG 1 -4.189 -0.753 0.208 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -5.535 -1.114 -0.107 0.00 0.00 +0.029 A ATOM 25 C LIG 1 -5.505 -2.321 -0.774 0.00 0.00 +0.088 A ATOM 26 C LIG 1 -3.568 0.325 0.870 0.00 0.00 -0.021 A ATOM 27 N LIG 1 -4.194 -2.685 -0.889 0.00 0.00 -0.329 N ATOM 28 C LIG 1 -2.162 0.270 0.958 0.00 0.00 +0.034 A BRANCH 27 29 ATOM 29 C LIG 1 -3.736 -3.940 -1.521 0.00 0.00 +0.089 C ATOM 30 C LIG 1 -2.825 -3.939 -2.727 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -4.242 -4.407 -2.866 0.00 0.00 +0.027 C ENDBRANCH 27 29 BRANCH 26 32 ATOM 32 C LIG 1 -4.317 1.491 1.476 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -3.902 2.780 0.889 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -4.560 2.995 -0.423 0.00 0.00 +0.123 C ATOM 35 C LIG 1 -5.673 3.810 0.261 0.00 0.00 +0.194 C ATOM 36 F LIG 1 -6.841 3.155 0.476 0.00 0.00 -0.243 F ATOM 37 C LIG 1 -4.712 3.880 1.462 0.00 0.00 +0.123 C ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 7 20 TORSDOF 5