REMARK Name = BDB025463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.713 1.107 2.344 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.376 0.404 1.804 0.00 0.00 -0.185 N ATOM 3 C LIG 1 -1.642 0.197 2.395 0.00 0.00 +0.257 C ATOM 4 O LIG 1 -1.875 0.676 3.507 0.00 0.00 -0.270 OA ATOM 5 N LIG 1 -0.072 -0.089 0.567 0.00 0.00 -0.166 NA ATOM 6 C LIG 1 1.147 0.381 0.300 0.00 0.00 +0.084 A ATOM 7 C LIG 1 1.872 0.101 -0.983 0.00 0.00 +0.166 C ATOM 8 N LIG 1 3.189 0.818 -1.005 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 3.903 0.901 0.307 0.00 0.00 +0.114 C ATOM 10 C LIG 1 3.057 1.676 1.335 0.00 0.00 +0.057 C ATOM 11 C LIG 1 1.689 1.106 1.380 0.00 0.00 +0.018 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.661 -0.621 1.624 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.055 -0.085 0.258 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -3.307 -0.981 -0.800 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -3.607 -0.469 -2.071 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -3.750 0.904 -2.275 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.577 1.771 -1.207 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -3.732 3.088 -1.393 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -3.138 -2.366 -0.650 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -3.698 -2.894 -1.316 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -3.230 -2.872 0.711 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -3.237 1.294 0.053 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -2.276 -2.106 1.611 0.00 0.00 +0.036 C ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 N LIG 1 0.719 1.648 3.584 0.00 0.00 -0.343 N ATOM 25 H LIG 1 -0.163 1.706 4.105 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 1.369 2.392 3.825 0.00 0.00 +0.144 HD ENDBRANCH 1 24 BRANCH 8 27 ATOM 27 S LIG 1 4.132 0.570 -2.393 0.00 0.00 +0.061 S ATOM 28 O LIG 1 3.232 0.599 -3.526 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 5.251 1.487 -2.305 0.00 0.00 -0.155 OA BRANCH 27 30 ATOM 30 C LIG 1 4.751 -1.117 -2.182 0.00 0.00 +0.397 C ATOM 31 F LIG 1 5.579 -1.503 -3.195 0.00 0.00 -0.223 F ENDBRANCH 27 30 ENDBRANCH 8 27 TORSDOF 4