REMARK Name = BDB004423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.560 -0.781 0.298 0.00 0.00 +0.232 C ATOM 2 N LIG 1 -1.115 -1.359 1.425 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -0.563 -2.090 1.860 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.217 -0.186 -0.555 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.971 -0.896 0.202 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 1.456 0.070 -0.810 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 0.906 0.080 -1.674 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 1.908 1.613 -0.312 0.00 0.00 +0.034 S ATOM 9 O LIG 1 2.719 1.440 0.876 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 2.428 2.252 -1.502 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 0.343 2.382 0.130 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 0.578 3.799 0.582 0.00 0.00 -0.025 A ATOM 13 C LIG 1 0.818 4.083 1.935 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.013 5.397 2.357 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.973 6.440 1.434 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.744 6.170 0.087 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.549 4.855 -0.339 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 1.371 -2.319 -0.219 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 2.833 -2.672 0.095 0.00 0.00 +0.002 C BRANCH 19 20 ATOM 20 C LIG 1 3.847 -2.008 -0.841 0.00 0.00 +0.004 C BRANCH 20 25 ATOM 21 C LIG 1 9.499 -2.229 -0.263 0.00 0.00 +0.403 C ATOM 22 N LIG 1 8.127 -2.061 -0.231 0.00 0.00 -0.267 N ATOM 23 C LIG 1 7.315 -2.558 0.870 0.00 0.00 +0.111 C ATOM 24 C LIG 1 5.842 -2.175 0.749 0.00 0.00 +0.022 C ATOM 25 C LIG 1 5.289 -2.518 -0.643 0.00 0.00 -0.008 C ATOM 26 C LIG 1 6.207 -1.989 -1.769 0.00 0.00 +0.022 C ATOM 27 C LIG 1 7.463 -1.284 -1.264 0.00 0.00 +0.111 C ATOM 28 O LIG 1 10.230 -1.791 -1.144 0.00 0.00 -0.226 OA BRANCH 21 30 ATOM 29 C LIG 1 11.366 -3.143 0.813 0.00 0.00 +0.282 C ATOM 30 O LIG 1 9.953 -2.948 0.803 0.00 0.00 -0.454 OA ENDBRANCH 21 30 ENDBRANCH 20 25 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 -2.567 -1.524 1.574 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -3.024 -2.630 0.582 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -4.383 -2.804 0.445 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -5.020 -2.120 0.824 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -2.211 -3.370 0.022 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.933 -3.707 -0.544 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 -5.487 -2.932 -1.715 0.00 0.00 -0.030 A ATOM 38 C LIG 1 -6.868 -2.881 -1.951 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -7.376 -2.150 -3.029 0.00 0.00 +0.011 A ATOM 40 C LIG 1 -6.506 -1.459 -3.879 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -5.127 -1.508 -3.654 0.00 0.00 +0.011 A ATOM 42 C LIG 1 -4.622 -2.241 -2.578 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -7.034 -0.687 -5.035 0.00 0.00 +0.116 C ATOM 44 N LIG 1 -8.168 -0.062 -5.002 0.00 0.00 -0.285 NA ATOM 45 H LIG 1 -8.602 -0.128 -4.077 0.00 0.00 +0.188 HD BRANCH 43 46 ATOM 46 N LIG 1 -6.325 -0.621 -6.197 0.00 0.00 -0.343 N ATOM 47 H LIG 1 -5.821 -1.460 -6.455 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 -6.900 -0.261 -6.952 0.00 0.00 +0.144 HD ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 -3.363 -0.208 1.506 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -2.866 0.835 2.519 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 -3.662 2.151 2.468 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -3.246 3.086 3.611 0.00 0.00 +0.018 C ATOM 53 C LIG 1 -4.067 4.380 3.597 0.00 0.00 +0.081 C ATOM 54 N LIG 1 -4.415 4.873 2.261 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 -5.348 4.542 2.014 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 -3.470 4.403 1.252 0.00 0.00 +0.081 C ATOM 57 C LIG 1 -3.518 2.878 1.114 0.00 0.00 +0.018 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 2 31 TORSDOF 19