REMARK Name = BDB045110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.663 0.089 0.172 0.00 0.00 +0.166 C ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -3.325 -6.598 -0.984 0.00 0.00 +0.109 C ATOM 3 C LIG 1 -4.110 -5.332 -1.219 0.00 0.00 +0.213 C ATOM 4 N LIG 1 -3.616 -4.166 -0.657 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -4.416 -2.945 -0.789 0.00 0.00 +0.126 C ATOM 6 C LIG 1 -4.009 -1.846 0.197 0.00 0.00 +0.127 C ATOM 7 N LIG 1 -2.574 -1.552 0.125 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -2.145 -0.262 0.404 0.00 0.00 +0.235 C ATOM 9 O LIG 1 -2.937 0.613 0.774 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 -1.681 -2.703 -0.050 0.00 0.00 +0.127 C ATOM 11 C LIG 1 -2.377 -4.064 0.118 0.00 0.00 +0.126 C ATOM 12 O LIG 1 -5.141 -5.353 -1.891 0.00 0.00 -0.276 OA ENDBRANCH 1 8 BRANCH 1 13 ATOM 13 N LIG 1 -0.295 1.181 1.100 0.00 0.00 -0.178 NA ATOM 14 H LIG 1 -0.988 1.935 1.162 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 S LIG 1 0.322 0.764 2.598 0.00 0.00 +0.059 S ATOM 16 O LIG 1 0.044 1.853 3.504 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 -0.075 -0.600 2.878 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 2.064 0.788 2.266 0.00 0.00 +0.106 A ATOM 19 C LIG 1 2.846 -0.331 2.560 0.00 0.00 +0.037 A ATOM 20 C LIG 1 4.217 -0.326 2.263 0.00 0.00 -0.016 A ATOM 21 C LIG 1 4.796 0.819 1.661 0.00 0.00 -0.018 A ATOM 22 C LIG 1 6.167 0.817 1.362 0.00 0.00 +0.008 A ATOM 23 C LIG 1 6.959 -0.295 1.652 0.00 0.00 +0.001 A ATOM 24 C LIG 1 6.391 -1.419 2.244 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.990 1.934 1.377 0.00 0.00 +0.010 A ATOM 26 C LIG 1 5.029 -1.436 2.548 0.00 0.00 +0.008 A ATOM 27 C LIG 1 2.628 1.923 1.679 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 1 28 ATOM 28 C LIG 1 -0.417 0.490 -1.295 0.00 0.00 +0.065 C BRANCH 28 29 ATOM 29 C LIG 1 -0.820 1.899 -1.667 0.00 0.00 -0.045 A ATOM 30 C LIG 1 0.125 2.936 -1.595 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -0.233 4.256 -1.891 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -1.550 4.546 -2.259 0.00 0.00 +0.011 A ATOM 33 C LIG 1 -2.494 3.519 -2.340 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.132 2.203 -2.047 0.00 0.00 +0.004 A BRANCH 31 35 ATOM 35 C LIG 1 0.796 5.335 -1.784 0.00 0.00 +0.116 C ATOM 36 N LIG 1 1.881 5.117 -1.113 0.00 0.00 -0.285 NA ATOM 37 H LIG 1 2.455 5.962 -1.107 0.00 0.00 +0.188 HD BRANCH 35 38 ATOM 38 N LIG 1 0.609 6.541 -2.397 0.00 0.00 -0.343 N ATOM 39 H LIG 1 1.445 7.091 -2.548 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 0.020 6.528 -3.223 0.00 0.00 +0.144 HD ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 8