REMARK Name = BDB062439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.418 0.363 -0.407 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -0.386 -0.249 -1.140 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.931 0.190 -1.003 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.237 1.237 -0.138 0.00 0.00 +0.024 A ATOM 5 C LIG 1 0.216 1.867 0.572 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.109 1.439 0.434 0.00 0.00 +0.028 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.969 -0.273 -0.637 0.00 0.00 +0.108 A ATOM 8 C LIG 1 -3.891 0.049 0.181 0.00 0.00 +0.161 A ATOM 9 N LIG 1 -2.755 -0.101 -0.592 0.00 0.00 -0.227 N ATOM 10 N LIG 1 -3.048 -0.772 -1.742 0.00 0.00 -0.173 NA ATOM 11 C LIG 1 -4.376 -0.810 -1.789 0.00 0.00 +0.150 A BRANCH 8 12 ATOM 12 C LIG 1 -3.872 0.403 1.607 0.00 0.00 +0.435 C ATOM 13 F LIG 1 -2.717 0.051 2.226 0.00 0.00 -0.164 F ATOM 14 F LIG 1 -4.854 -0.226 2.304 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -4.035 1.734 1.800 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 7 17 ATOM 16 O LIG 1 -7.266 -0.679 -1.025 0.00 0.00 -0.245 OA ATOM 17 C LIG 1 -6.380 -0.157 -0.367 0.00 0.00 +0.340 C BRANCH 17 18 ATOM 18 O LIG 1 -6.683 0.641 0.675 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 -7.661 0.611 0.719 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 3 20 ATOM 20 N LIG 1 1.974 -0.480 -1.701 0.00 0.00 -0.216 N ATOM 21 H LIG 1 1.791 -0.740 -2.671 0.00 0.00 +0.174 HD BRANCH 20 22 ATOM 22 S LIG 1 2.768 -1.746 -0.903 0.00 0.00 +0.072 S ATOM 23 O LIG 1 3.496 -2.467 -1.926 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 1.835 -2.427 -0.031 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.965 -0.890 0.088 0.00 0.00 +0.108 A ATOM 26 C LIG 1 3.788 -0.800 1.472 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.741 -0.132 2.242 0.00 0.00 +0.002 A ATOM 28 C LIG 1 5.863 0.431 1.631 0.00 0.00 +0.000 A ATOM 29 C LIG 1 6.041 0.327 0.251 0.00 0.00 +0.002 A ATOM 30 C LIG 1 5.094 -0.338 -0.527 0.00 0.00 +0.029 A ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 3 20 TORSDOF 7