REMARK Name = BDB042075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.628 -1.854 -0.254 0.00 0.00 -0.297 NA ATOM 2 C LIG 1 -0.135 -1.269 0.878 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -1.430 -1.446 0.029 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -2.626 -1.939 0.849 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -3.925 -1.620 0.109 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.152 -0.162 0.009 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -2.888 0.579 -0.210 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.792 -0.254 -0.873 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.603 -2.552 -0.696 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.624 -2.820 0.227 0.00 0.00 +0.122 C BRANCH 10 17 ATOM 11 N LIG 1 6.548 0.642 1.121 0.00 0.00 -0.282 N ATOM 12 C LIG 1 6.293 -0.176 2.209 0.00 0.00 +0.248 C ATOM 13 O LIG 1 6.947 -0.292 3.227 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 5.085 -0.941 1.892 0.00 0.00 +0.044 A ATOM 15 C LIG 1 4.681 -0.599 0.602 0.00 0.00 -0.018 A ATOM 16 C LIG 1 3.564 -1.191 0.040 0.00 0.00 +0.013 A ATOM 17 C LIG 1 2.848 -2.138 0.800 0.00 0.00 +0.002 A ATOM 18 C LIG 1 3.295 -2.464 2.099 0.00 0.00 +0.129 A ATOM 19 F LIG 1 2.628 -3.378 2.819 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.419 -1.870 2.663 0.00 0.00 +0.052 A ATOM 21 C LIG 1 5.607 0.425 0.028 0.00 0.00 +0.144 C BRANCH 11 28 ATOM 22 O LIG 1 11.035 3.089 -0.936 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 10.095 2.595 -0.320 0.00 0.00 +0.219 C ATOM 24 N LIG 1 8.877 3.224 -0.269 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.804 4.068 -0.820 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 7.681 2.689 0.156 0.00 0.00 +0.240 C ATOM 27 O LIG 1 6.625 3.254 -0.119 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 7.787 1.404 0.993 0.00 0.00 +0.163 C ATOM 29 C LIG 1 8.908 0.527 0.431 0.00 0.00 +0.041 C ATOM 30 C LIG 1 10.218 1.298 0.440 0.00 0.00 +0.098 C ENDBRANCH 11 28 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 C LIG 1 -5.193 0.177 -1.009 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -6.469 -0.670 -0.896 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -6.936 -1.389 -2.010 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -8.100 -2.155 -1.928 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.816 -2.212 -0.734 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -8.370 -1.502 0.379 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.207 -0.735 0.298 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.575 1.666 -1.023 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -5.863 2.300 -2.245 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.229 3.647 -2.280 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.320 4.378 -1.097 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.048 3.764 0.123 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.684 2.417 0.161 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 6 31 TORSDOF 6