REMARK Name = BDB048009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 1.253 1.333 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.237 0.787 2.093 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.280 -0.599 1.962 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.269 -1.371 2.596 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -4.230 -0.715 3.370 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -4.213 0.668 3.505 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -1.233 -0.965 1.129 0.00 0.00 -0.331 N ATOM 8 C LIG 1 -3.227 1.428 2.870 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.481 0.149 0.769 0.00 0.00 +0.115 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 0.189 5.270 0.765 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -0.202 4.500 -0.331 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -0.652 3.188 -0.145 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -0.704 2.633 1.139 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -0.327 3.409 2.238 0.00 0.00 +0.012 A ATOM 15 C LIG 1 0.115 4.720 2.048 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 16 C LIG 1 0.855 7.120 -0.568 0.00 0.00 +0.277 C ATOM 17 O LIG 1 0.647 6.558 0.722 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 18 ATOM 18 C LIG 1 0.703 0.091 -0.069 0.00 0.00 +0.280 C ATOM 19 N LIG 1 1.716 0.956 0.337 0.00 0.00 -0.180 N ATOM 20 H LIG 1 1.611 1.549 1.153 0.00 0.00 +0.177 HD ATOM 21 O LIG 1 0.834 -0.682 -1.004 0.00 0.00 -0.267 OA BRANCH 19 22 ATOM 22 S LIG 1 3.090 1.268 -0.530 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.837 2.235 0.247 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 2.742 1.533 -1.908 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.975 -0.271 -0.441 0.00 0.00 +0.109 A ATOM 26 C LIG 1 3.879 -1.190 -1.491 0.00 0.00 +0.041 A ATOM 27 C LIG 1 4.591 -2.399 -1.434 0.00 0.00 +0.057 A ATOM 28 C LIG 1 5.395 -2.660 -0.311 0.00 0.00 +0.012 A ATOM 29 C LIG 1 5.501 -1.729 0.725 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.795 -0.529 0.661 0.00 0.00 +0.029 A BRANCH 27 31 ATOM 31 C LIG 1 4.463 -3.420 -2.539 0.00 0.00 +0.417 C ATOM 32 F LIG 1 5.588 -4.172 -2.699 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.210 -2.868 -3.757 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.455 -4.304 -2.307 0.00 0.00 -0.166 F ENDBRANCH 27 31 ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 9 18 BRANCH 7 35 ATOM 35 C LIG 1 -0.928 -2.357 0.781 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -1.878 -2.930 -0.247 0.00 0.00 -0.027 A ATOM 37 C LIG 1 -2.102 -2.294 -1.479 0.00 0.00 +0.017 A ATOM 38 C LIG 1 -2.977 -2.841 -2.433 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -3.611 -4.059 -2.152 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -3.385 -4.709 -0.940 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -2.522 -4.151 0.003 0.00 0.00 +0.005 A BRANCH 38 42 ATOM 42 C LIG 1 -3.196 -2.147 -3.755 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.409 -2.426 -4.311 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.269 -2.501 -4.687 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.137 -0.789 -3.663 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 35 36 ENDBRANCH 7 35 TORSDOF 9