REMARK Name = BDB062069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.413 -0.115 0.116 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.192 -0.795 0.096 0.00 0.00 +0.072 A ATOM 3 C LIG 1 0.051 -0.201 0.651 0.00 0.00 +0.145 A ATOM 4 C LIG 1 0.138 1.067 1.247 0.00 0.00 +0.094 A ATOM 5 C LIG 1 1.359 1.750 1.256 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.485 1.170 0.670 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.996 1.657 1.888 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -2.002 2.692 1.030 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -2.367 2.095 -0.238 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.027 3.143 1.959 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.979 4.104 0.677 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -0.331 4.186 -0.563 0.00 0.00 +0.029 A ATOM 13 C LIG 1 0.421 5.321 -0.874 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.508 6.387 0.037 0.00 0.00 -0.050 A ATOM 15 C LIG 1 1.325 7.609 -0.290 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -0.149 6.293 1.274 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -0.902 5.158 1.593 0.00 0.00 +0.029 A ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 -1.105 1.556 3.349 0.00 0.00 +0.251 C BRANCH 18 19 ATOM 19 C LIG 1 -2.344 0.807 3.793 0.00 0.00 +0.324 C ATOM 20 O LIG 1 -2.380 -0.397 4.053 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.463 1.590 3.895 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 -3.479 2.368 3.263 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 4 7 BRANCH 3 23 ATOM 23 O LIG 1 -1.145 -0.871 0.717 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.624 -1.271 -0.572 0.00 0.00 +0.264 C BRANCH 24 25 ATOM 25 C LIG 1 -3.058 -1.740 -0.473 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -4.020 -0.983 0.208 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -5.360 -1.383 0.234 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.785 -2.547 -0.418 0.00 0.00 -0.018 A ATOM 29 C LIG 1 -4.811 -3.304 -1.092 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -3.469 -2.903 -1.126 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 C LIG 1 -7.203 -2.955 -0.410 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.950 -2.937 0.775 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -9.304 -3.281 0.778 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -9.934 -3.668 -0.411 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.209 -3.716 -1.592 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.858 -3.359 -1.593 0.00 0.00 +0.008 A ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 3 23 BRANCH 1 37 ATOM 37 N LIG 1 3.607 -0.637 -0.490 0.00 0.00 -0.192 N BRANCH 37 38 ATOM 38 S LIG 1 4.070 -2.205 0.003 0.00 0.00 +0.075 S ATOM 39 O LIG 1 3.478 -3.174 -0.893 0.00 0.00 -0.150 OA ATOM 40 O LIG 1 3.895 -2.317 1.435 0.00 0.00 -0.150 OA BRANCH 38 45 ATOM 41 C LIG 1 10.080 -2.163 -0.885 0.00 0.00 +0.044 C ATOM 42 C LIG 1 8.595 -2.177 -0.667 0.00 0.00 -0.050 A ATOM 43 C LIG 1 8.029 -1.504 0.419 0.00 0.00 +0.005 A ATOM 44 C LIG 1 6.649 -1.513 0.622 0.00 0.00 +0.029 A ATOM 45 C LIG 1 5.827 -2.180 -0.288 0.00 0.00 +0.109 A ATOM 46 C LIG 1 6.371 -2.846 -1.389 0.00 0.00 +0.029 A ATOM 47 C LIG 1 7.755 -2.834 -1.576 0.00 0.00 +0.005 A ENDBRANCH 38 45 ENDBRANCH 37 38 BRANCH 37 48 ATOM 48 C LIG 1 3.825 -0.285 -1.916 0.00 0.00 +0.251 C BRANCH 48 49 ATOM 49 C LIG 1 3.296 -1.242 -2.955 0.00 0.00 +0.324 C ATOM 50 O LIG 1 3.948 -1.747 -3.856 0.00 0.00 -0.249 OA BRANCH 49 51 ATOM 51 O LIG 1 1.976 -1.488 -2.856 0.00 0.00 -0.479 OA ATOM 52 H LIG 1 1.810 -2.188 -3.529 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 37 48 ENDBRANCH 1 37 TORSDOF 16