REMARK Name = BDB043345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.071 1.699 -2.073 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.011 0.676 -1.665 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.392 0.733 -0.340 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.212 1.592 0.166 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.489 -0.148 -2.444 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.520 -0.063 0.172 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.851 0.733 0.010 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -3.680 2.005 0.669 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -4.505 2.511 0.572 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.291 0.929 -1.469 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -4.219 -0.281 -2.217 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -3.279 -0.403 -2.485 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -5.706 1.530 -1.632 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -6.895 0.548 -1.748 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -7.044 -0.380 -0.547 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -8.190 1.346 -1.951 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.234 -0.425 1.653 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -2.498 -1.915 1.994 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -3.960 -2.342 1.811 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -4.906 -1.737 2.848 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -4.297 -1.635 4.245 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -3.108 -2.567 4.423 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -1.997 -2.250 3.421 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 0.959 1.122 -3.039 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 1.931 0.234 -2.455 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.023 1.048 -1.719 0.00 0.00 +0.245 C ATOM 27 N LIG 1 3.527 0.596 -0.500 0.00 0.00 -0.299 N ATOM 28 C LIG 1 4.432 1.510 0.194 0.00 0.00 +0.110 C ATOM 29 C LIG 1 4.919 0.993 1.538 0.00 0.00 +0.050 C ATOM 30 C LIG 1 5.326 -0.470 1.413 0.00 0.00 +0.122 C ATOM 31 C LIG 1 4.139 -1.329 0.963 0.00 0.00 +0.050 C ATOM 32 C LIG 1 3.029 -0.546 0.263 0.00 0.00 +0.110 C ATOM 33 O LIG 1 3.426 2.116 -2.198 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 5.777 -0.967 2.678 0.00 0.00 -0.365 OA BRANCH 34 35 ATOM 35 C LIG 1 7.157 -0.700 2.937 0.00 0.00 +0.249 C BRANCH 35 36 ATOM 36 S LIG 1 8.172 -2.131 2.444 0.00 0.00 -0.020 S ATOM 37 O LIG 1 9.755 -1.772 2.792 0.00 0.00 -0.160 OA ATOM 38 C LIG 1 7.562 -3.239 3.735 0.00 0.00 +0.109 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 39 ATOM 39 C LIG 1 2.569 -0.546 -3.613 0.00 0.00 +0.076 C BRANCH 39 40 ATOM 40 C LIG 1 3.432 -1.700 -3.168 0.00 0.00 -0.044 A ATOM 41 C LIG 1 4.827 -1.567 -3.133 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.627 -2.626 -2.703 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.041 -3.825 -2.301 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.655 -3.969 -2.334 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.853 -2.912 -2.765 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 25 39 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 -0.568 2.922 -2.748 0.00 0.00 +0.041 C BRANCH 46 47 ATOM 47 C LIG 1 -1.292 3.900 -1.816 0.00 0.00 +0.003 C BRANCH 47 49 ATOM 48 C LIG 1 0.667 4.540 -0.286 0.00 0.00 +0.004 C ATOM 49 C LIG 1 -0.414 5.015 -1.240 0.00 0.00 -0.003 C ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 21