REMARK Name = BDB036557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 1.161 2.622 0.00 0.00 +0.142 A ATOM 2 C LIG 1 0.664 1.240 2.042 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.799 1.308 0.647 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.374 1.289 -0.102 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.645 1.206 0.429 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.492 1.214 -0.711 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.784 1.299 -1.841 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.456 1.350 -1.457 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.793 1.142 1.827 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.903 1.013 4.647 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -0.641 1.115 4.000 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 1.780 1.205 2.913 0.00 0.00 -0.295 N ATOM 13 H LIG 1 1.502 1.469 3.857 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.100 0.988 2.754 0.00 0.00 +0.145 A ATOM 15 N LIG 1 3.990 1.333 3.690 0.00 0.00 -0.158 NA ATOM 16 N LIG 1 5.173 0.949 3.192 0.00 0.00 -0.280 N ATOM 17 H LIG 1 6.005 1.135 3.742 0.00 0.00 +0.189 HD ATOM 18 C LIG 1 5.071 0.326 1.986 0.00 0.00 +0.041 A ATOM 19 C LIG 1 3.732 0.323 1.676 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.210 -0.280 1.131 0.00 0.00 +0.048 C ATOM 21 C LIG 1 7.436 0.630 0.907 0.00 0.00 +0.085 C ATOM 22 C LIG 1 8.311 -0.637 1.050 0.00 0.00 +0.250 C ATOM 23 F LIG 1 9.475 -0.471 1.715 0.00 0.00 -0.206 F ATOM 24 F LIG 1 8.604 -1.273 -0.107 0.00 0.00 -0.206 F ATOM 25 C LIG 1 7.154 -1.252 1.870 0.00 0.00 +0.085 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 26 ATOM 26 N LIG 1 -3.876 1.129 -0.655 0.00 0.00 -0.196 N ATOM 27 H LIG 1 -4.328 0.868 0.215 0.00 0.00 +0.175 HD BRANCH 26 28 ATOM 28 S LIG 1 -4.855 0.873 -1.992 0.00 0.00 +0.081 S ATOM 29 O LIG 1 -6.165 0.550 -1.456 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 -4.686 2.014 -2.865 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.226 -0.608 -2.730 0.00 0.00 +0.191 A ATOM 32 C LIG 1 -3.954 -0.684 -4.098 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -3.445 -1.868 -4.647 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -3.177 -2.966 -3.831 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -3.454 -2.898 -2.468 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -4.007 -1.734 -1.922 0.00 0.00 +0.150 A BRANCH 32 37 ATOM 37 O LIG 1 -4.282 0.328 -4.957 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -3.116 1.002 -5.435 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 36 39 ATOM 39 O LIG 1 -4.274 -1.699 -0.576 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -5.391 -2.536 -0.258 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 9