REMARK Name = BDB042218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.614 2.179 0.938 0.00 0.00 +0.106 A ATOM 2 C LIG 1 1.442 1.592 2.194 0.00 0.00 +0.029 A ATOM 3 C LIG 1 0.439 0.637 2.378 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.405 0.257 1.319 0.00 0.00 -0.018 A ATOM 5 C LIG 1 -0.205 0.856 0.061 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.793 1.817 -0.131 0.00 0.00 +0.029 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.467 -0.742 1.526 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -2.439 -0.573 2.530 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -3.424 -1.542 2.756 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -3.449 -2.693 1.967 0.00 0.00 +0.106 A ATOM 11 C LIG 1 -2.491 -2.884 0.967 0.00 0.00 +0.029 A ATOM 12 C LIG 1 -1.517 -1.908 0.743 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 S LIG 1 -4.607 -3.999 2.322 0.00 0.00 +0.061 S ATOM 14 O LIG 1 -3.991 -5.239 1.895 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -5.069 -3.822 3.684 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 -5.888 -3.680 1.288 0.00 0.00 -0.174 NA ATOM 17 C LIG 1 -5.700 -3.835 -0.168 0.00 0.00 +0.128 C ATOM 18 C LIG 1 -7.079 -4.020 -0.848 0.00 0.00 +0.069 C ATOM 19 C LIG 1 -7.708 -5.347 -0.383 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -7.940 -2.820 -0.684 0.00 0.00 -0.296 NA ATOM 21 C LIG 1 -7.615 -2.014 0.505 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -6.945 -2.732 1.700 0.00 0.00 +0.125 C BRANCH 20 23 ATOM 23 C LIG 1 -9.367 -3.049 -0.938 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -10.214 -1.779 -1.280 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -11.643 -2.032 -1.632 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -11.777 -2.429 -3.048 0.00 0.00 +0.103 C ATOM 27 C LIG 1 -11.213 -1.336 -4.012 0.00 0.00 +0.065 C ATOM 28 C LIG 1 -12.343 -0.663 -4.798 0.00 0.00 +0.025 C ATOM 29 N LIG 1 -10.454 -0.276 -3.304 0.00 0.00 -0.311 NA ATOM 30 H LIG 1 -11.133 0.208 -2.711 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -9.503 -0.930 -2.385 0.00 0.00 +0.101 C BRANCH 25 32 ATOM 32 C LIG 1 -12.346 -2.922 -0.694 0.00 0.00 +0.181 C BRANCH 32 33 ATOM 33 C LIG 1 -13.852 -3.009 -0.958 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -14.660 -1.889 -0.995 0.00 0.00 -0.268 N ATOM 35 C LIG 1 -14.458 -0.558 -0.717 0.00 0.00 +0.057 A ATOM 36 C LIG 1 -15.526 0.176 -1.055 0.00 0.00 +0.048 A ATOM 37 N LIG 1 -15.543 1.537 -0.932 0.00 0.00 -0.324 N ATOM 38 H LIG 1 -16.346 2.076 -1.237 0.00 0.00 +0.169 HD ATOM 39 C LIG 1 -14.463 2.258 -0.478 0.00 0.00 +0.253 A ATOM 40 C LIG 1 -13.281 1.450 -0.022 0.00 0.00 +0.023 A ATOM 41 O LIG 1 -14.472 3.483 -0.448 0.00 0.00 -0.268 OA ATOM 42 C LIG 1 -16.653 -0.641 -1.613 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -16.925 -0.298 -3.081 0.00 0.00 +0.019 C ATOM 44 C LIG 1 -17.932 -0.507 -0.780 0.00 0.00 +0.019 C ATOM 45 C LIG 1 -13.321 0.107 -0.142 0.00 0.00 +0.034 A ATOM 46 C LIG 1 -16.050 -2.060 -1.476 0.00 0.00 +0.126 C ATOM 47 O LIG 1 -14.338 -4.136 -1.152 0.00 0.00 -0.274 OA BRANCH 40 48 ATOM 48 C LIG 1 -12.084 2.198 0.487 0.00 0.00 +0.075 C BRANCH 48 49 ATOM 49 C LIG 1 -12.147 2.520 1.962 0.00 0.00 -0.043 A ATOM 50 C LIG 1 -11.600 1.639 2.910 0.00 0.00 +0.007 A ATOM 51 C LIG 1 -11.657 1.945 4.270 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -12.264 3.126 4.684 0.00 0.00 +0.123 A ATOM 53 F LIG 1 -12.314 3.417 5.990 0.00 0.00 -0.205 F ATOM 54 C LIG 1 -12.819 4.005 3.763 0.00 0.00 +0.038 A ATOM 55 C LIG 1 -12.763 3.703 2.403 0.00 0.00 +0.007 A ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 56 ATOM 56 S LIG 1 2.789 3.499 0.764 0.00 0.00 +0.061 S ATOM 57 O LIG 1 2.655 4.330 1.944 0.00 0.00 -0.153 OA ATOM 58 O LIG 1 2.652 4.067 -0.563 0.00 0.00 -0.153 OA BRANCH 56 63 ATOM 59 N LIG 1 7.157 2.229 0.030 0.00 0.00 -0.297 NA ATOM 60 C LIG 1 6.591 3.593 0.149 0.00 0.00 +0.069 C ATOM 61 C LIG 1 7.622 4.699 0.417 0.00 0.00 +0.025 C ATOM 62 C LIG 1 5.430 3.674 1.161 0.00 0.00 +0.128 C ATOM 63 N LIG 1 4.307 2.723 0.840 0.00 0.00 -0.174 NA ATOM 64 C LIG 1 4.629 1.819 -0.311 0.00 0.00 +0.125 C ATOM 65 C LIG 1 6.064 1.242 -0.195 0.00 0.00 +0.102 C BRANCH 59 66 ATOM 66 C LIG 1 8.024 1.816 1.147 0.00 0.00 +0.089 C BRANCH 66 72 ATOM 67 C LIG 1 10.705 -1.314 -1.912 0.00 0.00 +0.024 C ATOM 68 C LIG 1 9.450 -0.442 -1.829 0.00 0.00 +0.051 C ATOM 69 N LIG 1 8.510 -0.906 -0.807 0.00 0.00 -0.313 NA ATOM 70 H LIG 1 8.379 -1.913 -0.888 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 8.916 -0.570 0.554 0.00 0.00 +0.086 C ATOM 72 C LIG 1 9.245 0.910 0.814 0.00 0.00 +0.020 C ATOM 73 C LIG 1 10.161 1.521 -0.281 0.00 0.00 +0.005 C ATOM 74 C LIG 1 9.745 1.055 -1.689 0.00 0.00 +0.022 C BRANCH 73 75 ATOM 75 C LIG 1 11.660 1.244 -0.011 0.00 0.00 +0.100 C BRANCH 75 76 ATOM 76 C LIG 1 12.262 2.216 0.994 0.00 0.00 +0.220 C ATOM 77 N LIG 1 13.638 2.358 1.055 0.00 0.00 -0.269 N ATOM 78 C LIG 1 14.692 1.703 0.462 0.00 0.00 +0.057 A ATOM 79 C LIG 1 15.850 2.327 0.718 0.00 0.00 +0.048 A ATOM 80 N LIG 1 17.039 1.893 0.207 0.00 0.00 -0.324 N ATOM 81 H LIG 1 17.897 2.405 0.372 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 17.142 0.788 -0.605 0.00 0.00 +0.253 A ATOM 83 C LIG 1 15.873 0.006 -0.808 0.00 0.00 +0.023 A ATOM 84 O LIG 1 18.204 0.469 -1.125 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 15.692 3.544 1.582 0.00 0.00 +0.023 C ATOM 86 C LIG 1 16.026 4.830 0.815 0.00 0.00 +0.019 C ATOM 87 C LIG 1 16.515 3.454 2.870 0.00 0.00 +0.019 C ATOM 88 C LIG 1 14.715 0.484 -0.304 0.00 0.00 +0.034 A ATOM 89 C LIG 1 14.177 3.459 1.886 0.00 0.00 +0.126 C ATOM 90 O LIG 1 11.534 2.884 1.735 0.00 0.00 -0.275 OA BRANCH 83 91 ATOM 91 C LIG 1 15.983 -1.276 -1.585 0.00 0.00 +0.075 C BRANCH 91 92 ATOM 92 C LIG 1 16.578 -2.415 -0.783 0.00 0.00 -0.043 A ATOM 93 C LIG 1 17.940 -2.735 -0.911 0.00 0.00 +0.007 A ATOM 94 C LIG 1 18.499 -3.771 -0.160 0.00 0.00 +0.038 A ATOM 95 C LIG 1 17.699 -4.484 0.722 0.00 0.00 +0.123 A ATOM 96 F LIG 1 18.237 -5.474 1.446 0.00 0.00 -0.205 F ATOM 97 C LIG 1 16.349 -4.182 0.868 0.00 0.00 +0.038 A ATOM 98 C LIG 1 15.788 -3.150 0.116 0.00 0.00 +0.007 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 59 66 ENDBRANCH 56 63 ENDBRANCH 1 56 TORSDOF 17