REMARK Name = BDB061576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 0.388 0.636 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -1.175 1.731 0.894 0.00 0.00 +0.110 A ATOM 3 C LIG 1 0.141 2.087 1.134 0.00 0.00 +0.127 A ATOM 4 N LIG 1 1.161 1.200 1.139 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 0.861 -0.070 0.854 0.00 0.00 +0.190 A ATOM 6 N LIG 1 -0.377 -0.510 0.604 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.023 -0.659 0.986 0.00 0.00 +0.166 A ATOM 8 C LIG 1 -5.203 -1.401 -0.187 0.00 0.00 +0.204 A ATOM 9 C LIG 1 -4.158 -1.522 -1.119 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -2.922 -0.929 -0.834 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -2.711 -0.207 0.358 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -3.775 -0.099 1.267 0.00 0.00 +0.059 A BRANCH 7 14 ATOM 13 C LIG 1 -7.233 -0.035 1.448 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -5.974 -0.474 1.956 0.00 0.00 -0.491 OA ENDBRANCH 7 14 BRANCH 8 15 ATOM 15 O LIG 1 -6.413 -1.997 -0.451 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -6.406 -3.338 0.041 0.00 0.00 +0.277 C ENDBRANCH 8 15 BRANCH 9 17 ATOM 17 O LIG 1 -4.438 -2.242 -2.252 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -3.424 -2.327 -3.244 0.00 0.00 +0.277 C ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 19 ATOM 19 C LIG 1 -2.229 2.692 0.888 0.00 0.00 +0.104 C ATOM 20 N LIG 1 -3.073 3.489 0.911 0.00 0.00 -0.191 NA ENDBRANCH 2 19 BRANCH 3 21 ATOM 21 S LIG 1 0.646 3.771 1.475 0.00 0.00 -0.027 S BRANCH 21 22 ATOM 22 C LIG 1 0.831 4.303 -0.158 0.00 0.00 +0.215 A ATOM 23 N LIG 1 1.304 5.535 -0.506 0.00 0.00 -0.223 N ATOM 24 C LIG 1 1.733 6.626 0.322 0.00 0.00 +0.177 C ATOM 25 N LIG 1 1.328 5.640 -1.847 0.00 0.00 -0.043 NA ATOM 26 N LIG 1 0.863 4.482 -2.296 0.00 0.00 -0.022 NA ATOM 27 N LIG 1 0.546 3.640 -1.256 0.00 0.00 -0.101 NA ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 28 ATOM 28 S LIG 1 2.155 -1.276 0.815 0.00 0.00 -0.081 S BRANCH 28 29 ATOM 29 C LIG 1 3.583 -0.182 0.555 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 4.852 -0.976 0.352 0.00 0.00 -0.037 A ATOM 31 C LIG 1 5.629 -1.371 1.449 0.00 0.00 +0.005 A ATOM 32 C LIG 1 6.796 -2.115 1.261 0.00 0.00 +0.012 A ATOM 33 C LIG 1 7.211 -2.479 -0.029 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.424 -2.097 -1.125 0.00 0.00 +0.012 A ATOM 35 C LIG 1 5.257 -1.352 -0.936 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 C LIG 1 8.461 -3.301 -0.222 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.252 -4.627 0.005 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.471 -2.933 0.617 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.976 -3.213 -1.480 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 11