REMARK Name = BDB044811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.587 2.679 0.834 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.381 1.586 -0.200 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.699 1.302 -0.903 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.928 2.393 0.815 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.688 2.872 1.658 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.792 1.235 -0.416 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.925 0.658 -1.844 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.340 0.252 -2.301 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.278 -0.304 -3.736 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.658 -0.704 -4.252 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.649 0.450 -4.159 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.721 1.009 -2.741 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.343 1.413 -2.220 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.346 0.284 0.695 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -3.567 0.987 1.924 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -2.923 1.730 1.971 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.439 -0.928 0.977 0.00 0.00 +0.039 C BRANCH 17 18 ATOM 18 C LIG 1 -2.996 -1.915 2.037 0.00 0.00 +0.017 C BRANCH 18 20 ATOM 19 C LIG 1 -4.868 -3.654 2.450 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -4.222 -2.677 1.479 0.00 0.00 +0.002 C ENDBRANCH 18 20 BRANCH 18 21 ATOM 21 C LIG 1 -1.859 -2.859 2.472 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 O LIG 1 -2.173 -3.538 3.678 0.00 0.00 -0.395 OA ATOM 23 H LIG 1 -2.398 -2.865 4.343 0.00 0.00 +0.209 HD ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.377 1.437 0.926 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.849 1.284 1.816 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.561 0.537 -0.099 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.019 0.687 -1.191 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.465 -0.664 0.230 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.785 -0.172 0.742 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.014 0.749 0.369 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 3.964 -0.195 2.401 0.00 0.00 +0.098 S ATOM 32 O LIG 1 3.429 -1.434 2.906 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 3.458 1.084 2.837 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.624 -0.224 2.505 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.402 0.970 2.084 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.323 0.629 0.907 0.00 0.00 +0.177 C ATOM 37 O LIG 1 8.280 -0.394 1.212 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 7.802 -1.356 2.165 0.00 0.00 +0.177 C ATOM 39 C LIG 1 6.280 -1.520 2.156 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.708 -1.518 -1.030 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 3.617 -2.710 -0.818 0.00 0.00 -0.045 A ATOM 42 C LIG 1 3.310 -3.699 0.129 0.00 0.00 +0.004 A ATOM 43 C LIG 1 4.159 -4.792 0.316 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.316 -4.917 -0.448 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.626 -3.948 -1.402 0.00 0.00 +0.000 A ATOM 46 C LIG 1 4.781 -2.852 -1.589 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 1.022 3.602 -0.311 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 0.359 4.942 -0.272 0.00 0.00 +0.053 A ATOM 49 N LIG 1 -0.499 5.275 -1.307 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 -1.009 6.465 -1.111 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -0.497 7.259 0.325 0.00 0.00 -0.061 S ATOM 52 C LIG 1 0.501 5.918 0.698 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 -1.885 7.038 -1.956 0.00 0.00 -0.338 N ATOM 54 H LIG 1 -2.517 7.721 -1.557 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -2.343 6.389 -2.588 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21