REMARK Name = BDB019387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.295 -1.824 -0.196 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.702 -1.850 -0.575 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.492 -0.727 -0.430 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.999 0.320 0.010 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.099 -3.163 -1.064 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.795 -3.958 -1.155 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.092 -3.297 -0.099 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.801 -0.667 -0.929 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.249 -0.150 -1.677 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.556 -1.120 -1.275 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.201 -1.029 -2.452 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.259 -0.413 0.420 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.391 0.866 0.431 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.052 -0.439 0.053 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.717 -0.852 0.052 0.00 0.00 +0.006 A ATOM 16 C LIG 1 3.697 0.032 0.430 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.036 1.337 0.806 0.00 0.00 +0.006 A ATOM 18 C LIG 1 5.372 1.749 0.810 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.205 1.752 2.947 0.00 0.00 +0.067 C ATOM 20 C LIG 1 8.586 1.702 1.510 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.784 1.303 0.449 0.00 0.00 +0.042 A ATOM 22 S LIG 1 8.676 1.403 -1.017 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.030 1.970 -0.139 0.00 0.00 +0.156 A ATOM 24 N LIG 1 9.874 2.084 1.161 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.989 -5.331 -0.859 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -0.144 -5.787 -1.019 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.978 -0.825 -0.878 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 N LIG 1 -4.796 0.186 -0.214 0.00 0.00 -0.277 N ATOM 29 C LIG 1 -5.319 -0.029 1.049 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -5.333 -1.064 1.687 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -5.849 1.258 1.512 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -5.555 2.220 0.547 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -5.939 3.535 0.734 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -6.628 3.860 1.909 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.918 2.877 2.875 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.523 1.553 2.681 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.808 1.595 -0.586 0.00 0.00 +0.145 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -4.090 -0.681 -2.379 0.00 0.00 +0.019 A ATOM 39 S LIG 1 -5.426 -1.400 -3.191 0.00 0.00 -0.099 S ATOM 40 C LIG 1 -4.887 -0.847 -4.714 0.00 0.00 +0.045 A ATOM 41 C LIG 1 -3.715 -0.134 -4.620 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -3.255 -0.036 -3.275 0.00 0.00 +0.013 A ENDBRANCH 27 38 ENDBRANCH 3 27 TORSDOF 8