REMARK Name = BDB029831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.927 -0.011 0.317 0.00 0.00 +0.262 C ATOM 2 N LIG 1 0.911 -0.336 -0.565 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.116 -0.825 -1.441 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 1.693 0.242 1.498 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 5.691 0.445 0.231 0.00 0.00 +0.004 A ATOM 6 C LIG 1 4.353 0.401 0.662 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.318 0.015 -0.206 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.634 -0.329 -1.519 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.668 -0.708 -2.373 0.00 0.00 -0.203 F ATOM 10 C LIG 1 4.956 -0.287 -1.959 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.346 -0.709 -3.584 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.981 0.097 -1.093 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 10.037 1.477 2.407 0.00 0.00 +0.150 C ATOM 14 N LIG 1 8.636 1.305 2.122 0.00 0.00 -0.339 N ATOM 15 C LIG 1 8.092 0.837 0.958 0.00 0.00 +0.115 A ATOM 16 C LIG 1 6.728 0.854 1.166 0.00 0.00 +0.089 A ATOM 17 N LIG 1 6.450 1.322 2.431 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 7.614 1.584 2.979 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -0.437 -0.691 0.074 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -0.419 -0.455 1.082 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.878 -2.320 -0.127 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.350 -2.747 -1.409 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.521 -3.007 1.094 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.664 -2.233 -0.231 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -3.179 -1.384 -1.404 0.00 0.00 +0.027 C ATOM 26 C LIG 1 -3.394 0.087 -0.999 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -4.759 0.225 -0.433 0.00 0.00 -0.181 NA ATOM 28 C LIG 1 -5.820 0.068 -1.466 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -5.401 -0.936 -2.544 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -4.478 -2.004 -1.970 0.00 0.00 +0.008 C BRANCH 27 31 ATOM 31 S LIG 1 -4.948 1.571 0.603 0.00 0.00 +0.035 S ATOM 32 O LIG 1 -5.026 2.749 -0.233 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 -3.944 1.450 1.639 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 -6.584 1.394 1.376 0.00 0.00 +0.148 C ATOM 35 C LIG 1 -6.628 1.621 2.863 0.00 0.00 +0.029 C ATOM 36 C LIG 1 -6.696 0.221 2.314 0.00 0.00 +0.029 C ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 8