REMARK Name = BDB050187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.106 -1.867 1.710 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.079 -2.863 0.724 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.136 -3.400 0.289 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.351 -2.967 0.838 0.00 0.00 -0.010 A ATOM 5 C LIG 1 -1.320 -2.007 1.857 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.106 -1.458 2.282 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.644 -3.585 0.353 0.00 0.00 +0.264 C BRANCH 7 8 ATOM 8 O LIG 1 -3.811 -2.824 0.674 0.00 0.00 -0.486 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.188 -1.766 -0.108 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -5.428 -1.157 0.178 0.00 0.00 +0.110 A ATOM 11 C LIG 1 -5.827 -0.027 -0.538 0.00 0.00 +0.147 A ATOM 12 O LIG 1 -6.989 0.651 -0.287 0.00 0.00 -0.451 OA ATOM 13 C LIG 1 -7.813 0.207 0.729 0.00 0.00 +0.184 A ATOM 14 C LIG 1 -7.610 -0.905 1.458 0.00 0.00 +0.248 A ATOM 15 C LIG 1 -5.032 0.483 -1.566 0.00 0.00 +0.096 A ATOM 16 C LIG 1 -3.832 -0.143 -1.876 0.00 0.00 +0.166 A ATOM 17 C LIG 1 -6.360 -1.676 1.210 0.00 0.00 +0.241 A ATOM 18 O LIG 1 -6.154 -2.719 1.825 0.00 0.00 -0.283 OA ATOM 19 C LIG 1 -3.393 -1.239 -1.134 0.00 0.00 +0.095 A BRANCH 13 20 ATOM 20 C LIG 1 -8.998 1.067 0.917 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -9.843 1.339 -0.166 0.00 0.00 +0.064 A ATOM 22 C LIG 1 -10.954 2.174 -0.002 0.00 0.00 +0.204 A ATOM 23 C LIG 1 -11.259 2.709 1.250 0.00 0.00 +0.203 A ATOM 24 C LIG 1 -10.403 2.471 2.324 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -9.280 1.654 2.160 0.00 0.00 +0.015 A BRANCH 22 26 ATOM 26 O LIG 1 -11.762 2.395 -1.083 0.00 0.00 -0.321 OA BRANCH 26 27 ATOM 27 S LIG 1 -11.408 3.617 -2.105 0.00 0.00 +0.251 S ATOM 28 O LIG 1 -12.405 3.591 -3.154 0.00 0.00 -0.108 OA ATOM 29 O LIG 1 -9.993 3.613 -2.407 0.00 0.00 -0.108 OA BRANCH 27 30 ATOM 30 O LIG 1 -11.736 4.933 -1.231 0.00 0.00 -0.222 OA ATOM 31 H LIG 1 -12.704 4.932 -1.050 0.00 0.00 +0.248 HD ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 22 26 BRANCH 23 32 ATOM 32 O LIG 1 -12.320 3.535 1.505 0.00 0.00 -0.321 OA BRANCH 32 33 ATOM 33 S LIG 1 -13.845 3.108 1.127 0.00 0.00 +0.251 S ATOM 34 O LIG 1 -13.939 1.696 0.829 0.00 0.00 -0.108 OA ATOM 35 O LIG 1 -14.750 3.736 2.063 0.00 0.00 -0.108 OA BRANCH 33 36 ATOM 36 O LIG 1 -14.087 3.872 -0.285 0.00 0.00 -0.222 OA ATOM 37 H LIG 1 -14.933 3.517 -0.646 0.00 0.00 +0.248 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 13 20 BRANCH 14 38 ATOM 38 O LIG 1 -8.526 -1.283 2.430 0.00 0.00 -0.317 OA BRANCH 38 39 ATOM 39 S LIG 1 -8.851 -2.801 2.932 0.00 0.00 +0.252 S ATOM 40 O LIG 1 -8.050 -3.074 4.106 0.00 0.00 -0.108 OA ATOM 41 O LIG 1 -10.293 -2.934 2.974 0.00 0.00 -0.108 OA BRANCH 39 42 ATOM 42 O LIG 1 -8.331 -3.784 1.763 0.00 0.00 -0.222 OA ATOM 43 H LIG 1 -7.343 -3.824 1.852 0.00 0.00 +0.248 HD ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 14 38 BRANCH 16 44 ATOM 44 O LIG 1 -3.060 0.391 -2.872 0.00 0.00 -0.325 OA BRANCH 44 45 ATOM 45 S LIG 1 -2.882 -0.442 -4.267 0.00 0.00 +0.251 S ATOM 46 O LIG 1 -2.311 -1.745 -3.995 0.00 0.00 -0.108 OA ATOM 47 O LIG 1 -2.280 0.426 -5.253 0.00 0.00 -0.108 OA BRANCH 45 48 ATOM 48 O LIG 1 -4.392 -0.709 -4.770 0.00 0.00 -0.222 OA ATOM 49 H LIG 1 -4.343 -1.277 -5.567 0.00 0.00 +0.248 HD ENDBRANCH 45 48 ENDBRANCH 44 45 ENDBRANCH 16 44 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 50 ATOM 50 C LIG 1 2.398 -1.258 2.208 0.00 0.00 +0.264 C BRANCH 50 51 ATOM 51 O LIG 1 3.523 -1.534 1.364 0.00 0.00 -0.486 OA BRANCH 51 61 ATOM 52 O LIG 1 6.094 -1.831 1.958 0.00 0.00 -0.283 OA ATOM 53 C LIG 1 6.320 -1.065 1.024 0.00 0.00 +0.241 A ATOM 54 C LIG 1 5.274 -0.350 0.261 0.00 0.00 +0.110 A ATOM 55 C LIG 1 5.688 0.574 -0.704 0.00 0.00 +0.147 A ATOM 56 C LIG 1 4.753 1.312 -1.431 0.00 0.00 +0.096 A ATOM 57 C LIG 1 3.397 1.124 -1.185 0.00 0.00 +0.166 A ATOM 58 C LIG 1 2.966 0.181 -0.251 0.00 0.00 +0.095 A ATOM 59 O LIG 1 7.007 0.809 -1.012 0.00 0.00 -0.451 OA ATOM 60 C LIG 1 7.980 0.117 -0.319 0.00 0.00 +0.184 A ATOM 61 C LIG 1 3.901 -0.550 0.493 0.00 0.00 +0.139 A ATOM 62 C LIG 1 7.726 -0.788 0.644 0.00 0.00 +0.248 A BRANCH 60 63 ATOM 63 C LIG 1 9.361 0.368 -0.788 0.00 0.00 +0.025 A ATOM 64 C LIG 1 10.411 0.570 0.121 0.00 0.00 +0.064 A ATOM 65 C LIG 1 11.734 0.570 -0.317 0.00 0.00 +0.204 A ATOM 66 C LIG 1 12.023 0.519 -1.677 0.00 0.00 +0.203 A ATOM 67 C LIG 1 10.988 0.381 -2.602 0.00 0.00 +0.053 A ATOM 68 C LIG 1 9.664 0.297 -2.159 0.00 0.00 +0.015 A BRANCH 66 69 ATOM 69 O LIG 1 13.321 0.522 -2.107 0.00 0.00 -0.321 OA BRANCH 69 70 ATOM 70 S LIG 1 13.984 1.948 -2.552 0.00 0.00 +0.251 S ATOM 71 O LIG 1 15.373 1.710 -2.878 0.00 0.00 -0.108 OA ATOM 72 O LIG 1 13.104 2.632 -3.473 0.00 0.00 -0.108 OA BRANCH 70 73 ATOM 73 O LIG 1 14.025 2.800 -1.181 0.00 0.00 -0.222 OA ATOM 74 H LIG 1 14.892 2.627 -0.755 0.00 0.00 +0.248 HD ENDBRANCH 70 73 ENDBRANCH 69 70 ENDBRANCH 66 69 BRANCH 65 75 ATOM 75 O LIG 1 12.747 0.628 0.602 0.00 0.00 -0.321 OA BRANCH 75 76 ATOM 76 S LIG 1 13.174 -0.752 1.381 0.00 0.00 +0.251 S ATOM 77 O LIG 1 14.092 -0.381 2.440 0.00 0.00 -0.108 OA ATOM 78 O LIG 1 13.513 -1.770 0.411 0.00 0.00 -0.108 OA BRANCH 76 79 ATOM 79 O LIG 1 11.811 -1.250 2.095 0.00 0.00 -0.222 OA ATOM 80 H LIG 1 11.718 -2.230 1.976 0.00 0.00 +0.248 HD ENDBRANCH 76 79 ENDBRANCH 75 76 ENDBRANCH 65 75 ENDBRANCH 60 63 BRANCH 62 81 ATOM 81 O LIG 1 8.739 -1.432 1.331 0.00 0.00 -0.317 OA BRANCH 81 82 ATOM 82 S LIG 1 8.798 -3.049 1.493 0.00 0.00 +0.252 S ATOM 83 O LIG 1 10.182 -3.384 1.780 0.00 0.00 -0.108 OA ATOM 84 O LIG 1 8.097 -3.655 0.381 0.00 0.00 -0.108 OA BRANCH 82 85 ATOM 85 O LIG 1 7.936 -3.328 2.829 0.00 0.00 -0.222 OA ATOM 86 H LIG 1 7.027 -2.949 2.682 0.00 0.00 +0.248 HD ENDBRANCH 82 85 ENDBRANCH 81 82 ENDBRANCH 62 81 BRANCH 57 87 ATOM 87 O LIG 1 2.490 1.804 -1.955 0.00 0.00 -0.325 OA BRANCH 87 88 ATOM 88 S LIG 1 1.661 3.046 -1.290 0.00 0.00 +0.251 S ATOM 89 O LIG 1 1.002 2.606 -0.080 0.00 0.00 -0.108 OA ATOM 90 O LIG 1 0.931 3.714 -2.345 0.00 0.00 -0.108 OA BRANCH 88 91 ATOM 91 O LIG 1 2.815 4.094 -0.870 0.00 0.00 -0.222 OA ATOM 92 H LIG 1 2.752 4.850 -1.494 0.00 0.00 +0.248 HD ENDBRANCH 88 91 ENDBRANCH 87 88 ENDBRANCH 57 87 ENDBRANCH 51 61 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 32