REMARK Name = BDB055818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.060 -0.799 -0.826 0.00 0.00 +0.081 A ATOM 2 C LIG 1 -1.741 -0.041 0.132 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -1.556 -0.317 1.493 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -0.681 -1.331 1.894 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.008 -2.073 0.936 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.171 -1.806 -0.420 0.00 0.00 +0.041 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -1.339 -1.649 -3.086 0.00 0.00 -0.312 N ATOM 8 H LIG 1 -1.404 -2.567 -2.668 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.247 -0.534 -2.278 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -1.315 0.617 -2.690 0.00 0.00 -0.270 OA BRANCH 7 12 ATOM 11 C LIG 1 -3.101 -1.431 -4.778 0.00 0.00 +0.024 C ATOM 12 C LIG 1 -1.611 -1.529 -4.503 0.00 0.00 +0.101 C ENDBRANCH 7 12 ENDBRANCH 1 9 BRANCH 5 13 ATOM 13 N LIG 1 0.884 -3.105 1.359 0.00 0.00 -0.216 N ATOM 14 H LIG 1 0.658 -3.626 2.207 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 2.550 -2.971 1.116 0.00 0.00 +0.076 S ATOM 16 O LIG 1 2.828 -2.766 -0.287 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 3.123 -4.104 1.817 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 2.978 -1.505 2.043 0.00 0.00 +0.150 A ATOM 19 C LIG 1 2.941 -0.222 1.472 0.00 0.00 +0.158 A ATOM 20 C LIG 1 3.285 0.872 2.279 0.00 0.00 +0.063 A ATOM 21 C LIG 1 3.674 0.683 3.611 0.00 0.00 +0.021 A ATOM 22 BR LIG 1 4.123 2.178 4.678 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 3.732 -0.592 4.163 0.00 0.00 +0.017 A ATOM 24 C LIG 1 3.388 -1.689 3.378 0.00 0.00 +0.033 A BRANCH 19 25 ATOM 25 O LIG 1 2.544 -0.121 0.170 0.00 0.00 -0.404 OA BRANCH 25 26 ATOM 26 C LIG 1 2.580 1.145 -0.475 0.00 0.00 +0.575 C ATOM 27 F LIG 1 3.832 1.652 -0.468 0.00 0.00 -0.133 F ATOM 28 F LIG 1 2.183 0.997 -1.756 0.00 0.00 -0.133 F ATOM 29 F LIG 1 1.735 2.005 0.133 0.00 0.00 -0.133 F ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 2 30 ATOM 30 O LIG 1 -2.688 0.884 -0.254 0.00 0.00 -0.454 OA BRANCH 30 31 ATOM 31 C LIG 1 -2.470 2.169 0.174 0.00 0.00 +0.148 A ATOM 32 C LIG 1 -3.419 2.769 0.997 0.00 0.00 +0.069 A ATOM 33 C LIG 1 -3.214 4.080 1.411 0.00 0.00 +0.063 A ATOM 34 CL LIG 1 -4.344 4.856 2.442 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -2.076 4.745 0.976 0.00 0.00 +0.131 A ATOM 36 N LIG 1 -1.147 4.193 0.158 0.00 0.00 -0.258 NA ATOM 37 C LIG 1 -1.375 2.918 -0.241 0.00 0.00 +0.157 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9