REMARK Name = BDB049434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.479 -3.110 -0.641 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.566 -3.115 0.750 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.488 -2.667 1.514 0.00 0.00 +0.086 A ATOM 4 CL LIG 1 -0.640 -2.667 3.233 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.668 -2.188 0.886 0.00 0.00 +0.165 A ATOM 6 C LIG 1 0.773 -2.255 -0.510 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 2.205 -1.772 -1.345 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -0.303 -2.709 -1.274 0.00 0.00 +0.048 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -2.615 -3.421 -1.435 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -2.478 -3.864 -2.343 0.00 0.00 +0.174 HD BRANCH 9 12 ATOM 11 O LIG 1 -4.469 -2.228 -0.115 0.00 0.00 -0.150 OA ATOM 12 S LIG 1 -3.925 -2.343 -1.448 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -4.757 -2.772 -2.554 0.00 0.00 -0.150 OA BRANCH 12 14 ATOM 14 C LIG 1 -3.194 -0.800 -1.914 0.00 0.00 +0.144 A ATOM 15 C LIG 1 -2.664 0.048 -0.946 0.00 0.00 +0.151 A ATOM 16 F LIG 1 -2.651 -0.288 0.350 0.00 0.00 -0.203 F ATOM 17 C LIG 1 -2.084 1.262 -1.308 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -2.057 1.632 -2.650 0.00 0.00 +0.021 A ATOM 19 BR LIG 1 -1.268 3.274 -3.152 0.00 0.00 -0.050 Br ATOM 20 C LIG 1 -2.606 0.801 -3.628 0.00 0.00 +0.017 A ATOM 21 C LIG 1 -3.181 -0.418 -3.261 0.00 0.00 +0.033 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 O LIG 1 1.694 -1.679 1.652 0.00 0.00 -0.452 OA BRANCH 22 23 ATOM 23 C LIG 1 1.821 -0.308 1.661 0.00 0.00 +0.147 A ATOM 24 C LIG 1 3.108 0.206 1.763 0.00 0.00 +0.057 A ATOM 25 C LIG 1 3.307 1.594 1.758 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.173 2.430 1.659 0.00 0.00 +0.071 A ATOM 27 C LIG 1 2.370 3.804 1.648 0.00 0.00 +0.028 A ATOM 28 C LIG 1 3.649 4.364 1.731 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.762 3.537 1.829 0.00 0.00 +0.001 A ATOM 30 N LIG 1 0.922 1.941 1.581 0.00 0.00 -0.251 NA ATOM 31 C LIG 1 4.594 2.154 1.843 0.00 0.00 +0.010 A ATOM 32 C LIG 1 0.769 0.595 1.599 0.00 0.00 +0.157 A ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5