REMARK Name = BDB029979 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.701 0.310 -0.673 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.790 -0.297 0.159 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.118 -0.199 -0.722 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.057 0.390 -1.389 0.00 0.00 -0.228 N ATOM 5 H LIG 1 2.196 1.234 -1.952 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.930 -0.965 0.222 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.904 -0.229 -0.918 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.577 -0.497 -0.539 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.495 0.130 -1.177 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.750 1.035 -2.205 0.00 0.00 +0.154 A ATOM 11 F LIG 1 3.737 1.655 -2.832 0.00 0.00 -0.203 F ATOM 12 C LIG 1 6.061 1.308 -2.592 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 6.378 2.423 -3.868 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.135 0.683 -1.956 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 11.369 -1.665 0.718 0.00 0.00 +0.150 C ATOM 16 N LIG 1 9.953 -1.536 0.491 0.00 0.00 -0.339 N ATOM 17 C LIG 1 9.344 -0.653 -0.358 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.993 -0.905 -0.230 0.00 0.00 +0.089 A ATOM 19 N LIG 1 7.786 -1.919 0.678 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 8.980 -2.276 1.093 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.089 1.831 -0.199 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.305 1.952 1.224 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.636 2.799 -1.130 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.660 1.640 -0.536 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -2.450 0.884 0.539 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -3.958 1.036 0.289 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -4.801 0.433 1.430 0.00 0.00 +0.074 C ATOM 28 C LIG 1 -4.093 -0.730 2.142 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -3.184 -1.498 1.192 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.077 -0.609 0.616 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -6.101 0.004 0.923 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -6.155 -0.912 0.498 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -7.093 0.920 0.633 0.00 0.00 +0.244 C ATOM 34 O LIG 1 -6.981 2.125 0.827 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -8.331 0.379 0.014 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -8.764 -0.926 0.245 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -9.932 -1.338 -0.372 0.00 0.00 +0.111 A ATOM 38 N LIG 1 -10.671 -0.549 -1.181 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 -10.238 0.716 -1.370 0.00 0.00 +0.111 A ATOM 40 C LIG 1 -9.088 1.224 -0.798 0.00 0.00 +0.033 A ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8