REMARK Name = BDB026583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.417 -2.687 -1.776 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.608 -2.108 -0.996 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 3.224 -1.019 -1.693 0.00 0.00 -0.377 OA BRANCH 3 4 ATOM 4 C LIG 1 4.292 -1.409 -2.567 0.00 0.00 +0.169 C BRANCH 4 5 ATOM 5 C LIG 1 5.607 -1.458 -1.795 0.00 0.00 +0.124 C BRANCH 5 8 ATOM 6 N LIG 1 6.859 -3.003 -0.326 0.00 0.00 -0.303 N ATOM 7 H LIG 1 7.186 -3.959 -0.249 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 5.981 -2.856 -1.358 0.00 0.00 +0.216 C ATOM 9 O LIG 1 5.540 -3.867 -1.904 0.00 0.00 -0.276 OA BRANCH 6 10 ATOM 10 C LIG 1 7.683 -1.983 0.343 0.00 0.00 +0.164 C BRANCH 10 13 ATOM 11 C LIG 1 10.867 -0.613 -1.408 0.00 0.00 +0.164 C ATOM 12 N LIG 1 9.557 -0.719 -0.758 0.00 0.00 -0.286 N ATOM 13 C LIG 1 9.038 -1.946 -0.407 0.00 0.00 +0.237 C ATOM 14 O LIG 1 9.633 -2.989 -0.698 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 8.943 0.593 -0.626 0.00 0.00 +0.140 C ATOM 16 C LIG 1 10.011 1.586 -1.089 0.00 0.00 +0.134 C ATOM 17 C LIG 1 10.830 0.758 -2.078 0.00 0.00 +0.065 C BRANCH 11 20 ATOM 18 N LIG 1 13.257 -0.809 -0.893 0.00 0.00 -0.310 N ATOM 19 H LIG 1 13.369 -0.802 -1.897 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 11.996 -0.666 -0.355 0.00 0.00 +0.234 C ATOM 21 O LIG 1 11.795 -0.507 0.848 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 14.444 -0.665 -0.084 0.00 0.00 +0.139 C BRANCH 22 26 ATOM 23 C LIG 1 15.614 3.500 -0.013 0.00 0.00 -0.010 A ATOM 24 C LIG 1 14.729 2.992 0.943 0.00 0.00 +0.009 A ATOM 25 C LIG 1 14.373 1.642 0.927 0.00 0.00 +0.006 A ATOM 26 C LIG 1 14.890 0.776 -0.045 0.00 0.00 -0.030 A ATOM 27 C LIG 1 15.766 1.287 -1.010 0.00 0.00 +0.006 A ATOM 28 C LIG 1 16.127 2.637 -0.990 0.00 0.00 +0.009 A BRANCH 23 31 ATOM 29 C LIG 1 13.732 6.052 -0.599 0.00 0.00 +0.067 C ATOM 30 C LIG 1 15.177 6.034 -0.248 0.00 0.00 +0.053 A ATOM 31 C LIG 1 15.968 4.917 -0.013 0.00 0.00 +0.042 A ATOM 32 S LIG 1 17.576 5.406 0.334 0.00 0.00 -0.075 S ATOM 33 C LIG 1 17.099 7.040 0.161 0.00 0.00 +0.156 A ATOM 34 N LIG 1 15.839 7.249 -0.141 0.00 0.00 -0.252 NA ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 18 22 ENDBRANCH 11 20 BRANCH 16 35 ATOM 35 O LIG 1 9.465 2.724 -1.730 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 9.115 3.309 -1.038 0.00 0.00 +0.210 HD ENDBRANCH 16 35 ENDBRANCH 10 13 BRANCH 10 37 ATOM 37 C LIG 1 7.811 -2.267 1.881 0.00 0.00 -0.011 C ATOM 38 C LIG 1 8.571 -3.572 2.193 0.00 0.00 +0.013 C ATOM 39 C LIG 1 6.397 -2.375 2.507 0.00 0.00 +0.013 C ATOM 40 C LIG 1 8.541 -1.107 2.583 0.00 0.00 +0.013 C ENDBRANCH 10 37 ENDBRANCH 6 10 ENDBRANCH 5 8 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 O LIG 1 0.369 -1.759 -2.081 0.00 0.00 -0.375 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.139 -0.982 -0.991 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 -0.659 -1.800 0.203 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 -1.766 -2.648 -0.105 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 -2.985 -1.984 -0.445 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -3.479 -0.958 0.585 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -3.380 -1.387 1.944 0.00 0.00 -0.375 OA BRANCH 47 48 ATOM 48 C LIG 1 -4.144 -2.543 2.296 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 -5.652 -2.276 2.338 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 -6.241 -2.238 1.031 0.00 0.00 -0.374 OA BRANCH 50 51 ATOM 51 C LIG 1 -6.633 -3.507 0.506 0.00 0.00 +0.201 C BRANCH 51 52 ATOM 52 C LIG 1 -7.812 -4.172 1.239 0.00 0.00 +0.257 C BRANCH 52 53 ATOM 53 O LIG 1 -8.678 -3.268 1.930 0.00 0.00 -0.488 OA BRANCH 53 54 ATOM 54 C LIG 1 -9.723 -2.781 1.207 0.00 0.00 +0.139 A ATOM 55 C LIG 1 -10.999 -2.901 1.749 0.00 0.00 +0.157 A ATOM 56 N LIG 1 -12.111 -2.357 1.204 0.00 0.00 -0.247 NA ATOM 57 C LIG 1 -11.924 -1.601 0.084 0.00 0.00 +0.126 A ATOM 58 C LIG 1 -10.694 -1.428 -0.531 0.00 0.00 +0.036 A ATOM 59 C LIG 1 -9.574 -2.028 0.049 0.00 0.00 +0.049 A BRANCH 57 60 ATOM 60 C LIG 1 -13.130 -0.861 -0.416 0.00 0.00 +0.267 C ATOM 61 N LIG 1 -14.272 -1.165 0.299 0.00 0.00 -0.280 N ATOM 62 H LIG 1 -14.145 -1.911 0.982 0.00 0.00 +0.155 HD ATOM 63 O LIG 1 -13.028 -0.076 -1.349 0.00 0.00 -0.268 OA BRANCH 61 64 ATOM 64 C LIG 1 -15.517 -0.513 0.268 0.00 0.00 +0.036 A ATOM 65 C LIG 1 -15.742 0.667 -0.457 0.00 0.00 +0.055 A ATOM 66 C LIG 1 -16.984 1.302 -0.331 0.00 0.00 +0.112 A ATOM 67 C LIG 1 -17.959 0.715 0.458 0.00 0.00 +0.156 A ATOM 68 O LIG 1 -19.059 1.521 0.429 0.00 0.00 -0.434 OA ATOM 69 C LIG 1 -18.676 2.582 -0.362 0.00 0.00 +0.249 A ATOM 70 C LIG 1 -17.804 -0.469 1.164 0.00 0.00 +0.050 A ATOM 71 N LIG 1 -17.455 2.479 -0.859 0.00 0.00 -0.208 NA ATOM 72 C LIG 1 -16.540 -1.065 1.058 0.00 0.00 +0.027 A BRANCH 69 73 ATOM 73 C LIG 1 -19.577 3.705 -0.547 0.00 0.00 +0.146 A ATOM 74 N LIG 1 -19.185 4.725 -1.256 0.00 0.00 -0.164 NA ATOM 75 N LIG 1 -20.031 5.807 -1.388 0.00 0.00 -0.232 N ATOM 76 C LIG 1 -19.502 6.919 -2.155 0.00 0.00 +0.176 C ATOM 77 C LIG 1 -21.276 5.899 -0.781 0.00 0.00 +0.267 A ATOM 78 O LIG 1 -22.025 6.869 -0.836 0.00 0.00 -0.266 OA ATOM 79 C LIG 1 -21.705 4.714 -0.011 0.00 0.00 +0.074 A ATOM 80 C LIG 1 -20.909 3.648 0.108 0.00 0.00 +0.040 A ENDBRANCH 69 73 ENDBRANCH 61 64 ENDBRANCH 57 60 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 30