REMARK Name = BDB048028 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.746 -1.245 -0.495 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -2.937 -0.458 -0.523 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -2.632 0.735 -1.176 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -3.592 1.746 -1.358 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -4.886 1.526 -0.877 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -5.217 0.337 -0.240 0.00 0.00 +0.001 A ATOM 7 N LIG 1 -1.299 0.668 -1.550 0.00 0.00 -0.331 N ATOM 8 C LIG 1 -4.255 -0.661 -0.058 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.729 -0.524 -1.119 0.00 0.00 +0.115 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -1.176 -5.121 1.187 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -1.579 -4.056 1.993 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.781 -2.789 1.434 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -1.576 -2.576 0.066 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -1.186 -3.647 -0.743 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -0.988 -4.910 -0.181 0.00 0.00 +0.046 A BRANCH 10 17 ATOM 16 C LIG 1 -1.012 -6.647 3.003 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -0.944 -6.402 1.604 0.00 0.00 -0.495 OA ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 9 18 ATOM 18 C LIG 1 0.665 -0.873 -1.320 0.00 0.00 +0.280 C ATOM 19 N LIG 1 1.265 -1.378 -0.171 0.00 0.00 -0.180 N ATOM 20 H LIG 1 0.733 -1.540 0.677 0.00 0.00 +0.177 HD ATOM 21 O LIG 1 1.274 -0.668 -2.357 0.00 0.00 -0.267 OA BRANCH 19 22 ATOM 22 S LIG 1 2.874 -1.733 -0.018 0.00 0.00 +0.075 S ATOM 23 O LIG 1 3.046 -2.183 1.348 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 3.307 -2.548 -1.129 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 3.626 -0.128 -0.143 0.00 0.00 +0.109 A ATOM 26 C LIG 1 4.102 0.324 -1.377 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.692 1.585 -1.466 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.816 2.382 -0.326 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.358 1.918 0.908 0.00 0.00 +0.002 A ATOM 30 C LIG 1 3.761 0.660 1.004 0.00 0.00 +0.029 A ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 9 18 BRANCH 7 31 ATOM 31 C LIG 1 -0.612 1.740 -2.277 0.00 0.00 +0.157 C BRANCH 31 32 ATOM 32 C LIG 1 -0.227 2.915 -1.401 0.00 0.00 -0.027 A ATOM 33 C LIG 1 0.288 2.752 -0.104 0.00 0.00 +0.017 A ATOM 34 C LIG 1 0.665 3.861 0.674 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.544 5.147 0.130 0.00 0.00 +0.012 A ATOM 36 C LIG 1 0.058 5.322 -1.165 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -0.320 4.214 -1.925 0.00 0.00 +0.005 A BRANCH 34 38 ATOM 38 C LIG 1 1.183 3.685 2.082 0.00 0.00 +0.417 C ATOM 39 F LIG 1 2.405 4.256 2.268 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.362 4.247 3.012 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.324 2.380 2.452 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 8