REMARK Name = BDB042093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.569 -0.646 -0.146 0.00 0.00 -0.282 N ATOM 2 C LIG 1 5.242 -1.994 -0.148 0.00 0.00 +0.248 C ATOM 3 O LIG 1 5.921 -2.929 -0.526 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.890 -2.104 0.407 0.00 0.00 +0.044 A ATOM 5 C LIG 1 3.420 -0.817 0.660 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.155 -0.627 1.190 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.360 -1.760 1.457 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.876 -3.047 1.195 0.00 0.00 +0.129 A ATOM 9 F LIG 1 1.128 -4.127 1.463 0.00 0.00 -0.205 F ATOM 10 C LIG 1 3.146 -3.238 0.662 0.00 0.00 +0.052 A ATOM 11 C LIG 1 4.444 0.191 0.257 0.00 0.00 +0.144 C ENDROOT BRANCH 1 18 ATOM 12 O LIG 1 8.939 2.694 -2.887 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 8.352 1.794 -2.295 0.00 0.00 +0.219 C ATOM 14 N LIG 1 7.373 1.059 -2.914 0.00 0.00 -0.255 N ATOM 15 H LIG 1 7.130 1.379 -3.843 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 6.389 0.335 -2.280 0.00 0.00 +0.240 C ATOM 17 O LIG 1 5.322 0.111 -2.848 0.00 0.00 -0.273 OA ATOM 18 C LIG 1 6.735 -0.136 -0.857 0.00 0.00 +0.163 C ATOM 19 C LIG 1 7.420 1.005 -0.111 0.00 0.00 +0.041 C ATOM 20 C LIG 1 8.674 1.421 -0.866 0.00 0.00 +0.098 C ENDBRANCH 1 18 BRANCH 7 21 ATOM 21 C LIG 1 -0.022 -1.605 2.055 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 -0.872 -0.645 1.326 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -1.173 -1.119 -0.039 0.00 0.00 +0.086 C ATOM 24 C LIG 1 -2.423 -0.462 -0.617 0.00 0.00 +0.038 C ATOM 25 C LIG 1 -3.663 -0.872 0.198 0.00 0.00 +0.083 C ATOM 26 C LIG 1 -3.316 -1.082 1.686 0.00 0.00 +0.038 C ATOM 27 C LIG 1 -2.077 -0.290 2.094 0.00 0.00 +0.086 C BRANCH 25 28 ATOM 28 N LIG 1 -4.838 0.029 -0.032 0.00 0.00 -0.282 N BRANCH 28 29 ATOM 29 C LIG 1 -5.543 -0.239 -1.244 0.00 0.00 +0.126 A ATOM 30 N LIG 1 -5.177 -1.276 -2.037 0.00 0.00 -0.240 NA ATOM 31 C LIG 1 -5.876 -1.511 -3.170 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -6.960 -0.760 -3.578 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -7.354 0.292 -2.769 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.645 0.551 -1.596 0.00 0.00 +0.044 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.789 1.310 0.564 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -5.350 1.517 1.832 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -5.332 2.780 2.430 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.764 3.860 1.758 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.227 3.679 0.486 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -4.248 2.416 -0.109 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 7 21 TORSDOF 6