REMARK Name = BDB032725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.246 -1.190 2.171 0.00 0.00 -0.445 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.920 -1.089 0.745 0.00 0.00 -0.251 N ATOM 3 H LIG 1 -1.854 -0.138 1.082 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 -0.993 -1.922 1.304 0.00 0.00 +0.405 C ATOM 5 O LIG 1 -0.833 -3.114 1.093 0.00 0.00 -0.226 OA BRANCH 2 10 ATOM 6 C LIG 1 -5.948 -2.032 -3.241 0.00 0.00 +0.049 C ATOM 7 C LIG 1 -4.898 -1.816 -2.188 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -4.743 -0.569 -1.567 0.00 0.00 +0.127 A ATOM 9 C LIG 1 -3.739 -0.346 -0.619 0.00 0.00 +0.069 A ATOM 10 C LIG 1 -2.899 -1.387 -0.217 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -3.076 -2.649 -0.784 0.00 0.00 +0.044 A ATOM 12 C LIG 1 -4.064 -2.860 -1.757 0.00 0.00 +0.049 A ATOM 13 CL LIG 1 -4.216 -4.461 -2.399 0.00 0.00 -0.083 Cl BRANCH 8 14 ATOM 14 O LIG 1 -5.535 0.494 -1.919 0.00 0.00 -0.487 OA BRANCH 14 15 ATOM 15 C LIG 1 -6.724 0.542 -1.109 0.00 0.00 +0.188 C ATOM 16 C LIG 1 -6.585 1.613 -0.016 0.00 0.00 +0.125 C ATOM 17 N LIG 1 -7.708 2.538 -0.202 0.00 0.00 -0.312 NA ATOM 18 H LIG 1 -7.456 3.477 0.104 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -7.977 2.518 -1.638 0.00 0.00 +0.084 C ATOM 20 C LIG 1 -7.875 1.044 -1.980 0.00 0.00 +0.061 C ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 0.805 -1.899 2.839 0.00 0.00 +0.269 C BRANCH 21 22 ATOM 22 C LIG 1 2.087 -1.759 2.058 0.00 0.00 -0.010 A ATOM 23 C LIG 1 2.806 -0.556 2.093 0.00 0.00 +0.020 A ATOM 24 C LIG 1 3.961 -0.476 1.338 0.00 0.00 +0.042 A ATOM 25 C LIG 1 4.892 0.648 1.192 0.00 0.00 +0.248 C ATOM 26 N LIG 1 5.856 0.254 0.281 0.00 0.00 -0.282 N ATOM 27 C LIG 1 5.699 -1.138 -0.118 0.00 0.00 +0.144 C ATOM 28 O LIG 1 4.811 1.696 1.799 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 4.430 -1.530 0.558 0.00 0.00 -0.018 A ATOM 30 C LIG 1 3.731 -2.722 0.507 0.00 0.00 +0.006 A ATOM 31 C LIG 1 2.553 -2.829 1.257 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.040 1.019 -0.090 0.00 0.00 +0.163 C ATOM 33 C LIG 1 7.955 1.203 1.121 0.00 0.00 +0.240 C ATOM 34 O LIG 1 8.483 0.251 1.696 0.00 0.00 -0.273 OA ATOM 35 N LIG 1 8.130 2.483 1.583 0.00 0.00 -0.255 N ATOM 36 H LIG 1 8.724 2.582 2.393 0.00 0.00 +0.158 HD ATOM 37 C LIG 1 7.507 3.632 1.169 0.00 0.00 +0.219 C ATOM 38 O LIG 1 7.747 4.705 1.718 0.00 0.00 -0.275 OA ATOM 39 C LIG 1 6.512 3.516 0.041 0.00 0.00 +0.098 C ATOM 40 C LIG 1 6.772 2.315 -0.849 0.00 0.00 +0.041 C ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7