REMARK Name = BDB043406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 0.274 -0.490 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.571 1.200 -0.739 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.302 2.162 -0.888 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.195 -0.915 -0.263 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.005 0.881 -0.747 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.725 1.767 0.304 0.00 0.00 +0.145 C BRANCH 6 7 ATOM 7 O LIG 1 2.073 1.623 1.584 0.00 0.00 -0.389 OA ATOM 8 H LIG 1 2.234 0.692 1.853 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 4.242 1.548 0.459 0.00 0.00 +0.110 C BRANCH 9 10 ATOM 10 S LIG 1 4.711 0.070 1.426 0.00 0.00 -0.082 S BRANCH 10 11 ATOM 11 C LIG 1 5.225 -0.996 0.179 0.00 0.00 +0.209 A ATOM 12 N LIG 1 6.485 -1.508 0.059 0.00 0.00 -0.220 N ATOM 13 N LIG 1 6.535 -2.304 -1.026 0.00 0.00 -0.043 NA ATOM 14 N LIG 1 5.310 -2.276 -1.537 0.00 0.00 -0.022 NA ATOM 15 N LIG 1 4.484 -1.465 -0.796 0.00 0.00 -0.102 NA BRANCH 12 16 ATOM 16 C LIG 1 7.673 -1.289 0.847 0.00 0.00 +0.153 C BRANCH 16 17 ATOM 17 C LIG 1 7.855 -2.351 1.929 0.00 0.00 +0.058 C BRANCH 17 18 ATOM 18 C LIG 1 9.163 -2.157 2.660 0.00 0.00 -0.045 A ATOM 19 C LIG 1 9.222 -1.373 3.820 0.00 0.00 +0.007 A ATOM 20 C LIG 1 10.439 -1.177 4.475 0.00 0.00 +0.045 A ATOM 21 C LIG 1 11.597 -1.759 3.969 0.00 0.00 +0.117 A ATOM 22 C LIG 1 11.557 -2.544 2.821 0.00 0.00 +0.045 A ATOM 23 C LIG 1 10.341 -2.737 2.164 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 O LIG 1 12.768 -1.532 4.633 0.00 0.00 -0.507 OA ATOM 25 H LIG 1 13.470 -2.062 4.220 0.00 0.00 +0.292 HD ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 26 ATOM 26 C LIG 1 2.563 0.962 -2.186 0.00 0.00 +0.028 C BRANCH 26 27 ATOM 27 C LIG 1 2.792 2.364 -2.807 0.00 0.00 -0.009 C ATOM 28 C LIG 1 3.527 2.234 -4.163 0.00 0.00 +0.003 C ATOM 29 C LIG 1 2.572 2.277 -5.351 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.802 3.597 -5.411 0.00 0.00 +0.000 C ATOM 31 C LIG 1 1.591 4.236 -4.040 0.00 0.00 +0.000 C ATOM 32 C LIG 1 1.495 3.184 -2.942 0.00 0.00 +0.003 C ENDBRANCH 26 27 ENDBRANCH 5 26 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 -1.853 0.856 -0.522 0.00 0.00 +0.165 C BRANCH 33 35 ATOM 34 C LIG 1 -4.125 -0.078 -0.783 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -2.820 -0.228 -0.386 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -2.555 -0.995 0.229 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 -4.508 0.912 -1.403 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -5.051 -1.258 -0.436 0.00 0.00 +0.166 C BRANCH 38 40 ATOM 39 C LIG 1 -6.980 -0.140 0.579 0.00 0.00 +0.401 C ATOM 40 N LIG 1 -6.423 -0.767 -0.494 0.00 0.00 -0.269 N ATOM 41 H LIG 1 -6.760 -0.407 -1.376 0.00 0.00 +0.153 HD ATOM 42 O LIG 1 -6.510 -0.133 1.706 0.00 0.00 -0.226 OA BRANCH 39 43 ATOM 43 O LIG 1 -8.106 0.489 0.174 0.00 0.00 -0.445 OA BRANCH 43 45 ATOM 44 C LIG 1 -9.469 0.372 2.223 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -8.895 1.264 1.114 0.00 0.00 +0.107 C ATOM 46 C LIG 1 -8.094 2.445 1.676 0.00 0.00 +0.055 C ATOM 47 C LIG 1 -10.061 1.820 0.280 0.00 0.00 +0.055 C ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 38 40 BRANCH 38 48 ATOM 48 C LIG 1 -4.804 -2.404 -1.429 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 -5.518 -3.677 -1.037 0.00 0.00 -0.045 A ATOM 50 C LIG 1 -6.817 -3.936 -1.500 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -7.491 -5.091 -1.103 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.872 -6.001 -0.249 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -5.577 -5.758 0.208 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -4.904 -4.600 -0.181 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 38 48 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 55 ATOM 55 C LIG 1 -2.062 1.964 0.532 0.00 0.00 +0.086 C BRANCH 55 56 ATOM 56 C LIG 1 -1.857 1.504 1.938 0.00 0.00 +0.038 A ATOM 57 N LIG 1 -0.636 1.527 2.569 0.00 0.00 -0.348 N ATOM 58 H LIG 1 0.255 1.824 2.178 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 -0.821 1.039 3.832 0.00 0.00 +0.196 A ATOM 60 N LIG 1 -2.073 0.715 4.048 0.00 0.00 -0.244 NA ATOM 61 C LIG 1 -2.730 1.005 2.881 0.00 0.00 +0.133 A ENDBRANCH 55 56 ENDBRANCH 33 55 ENDBRANCH 1 33 TORSDOF 22