REMARK Name = BDB062809 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.375 2.004 -0.034 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -6.028 1.624 0.359 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 -5.084 2.610 0.377 0.00 0.00 +0.328 C ATOM 4 O LIG 1 -4.681 3.091 1.429 0.00 0.00 -0.249 OA ATOM 5 C LIG 1 -4.686 3.146 -1.018 0.00 0.00 +0.185 C ATOM 6 N LIG 1 -3.486 3.998 -1.110 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -3.584 4.998 -2.171 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -4.227 4.388 -3.435 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -4.129 2.855 -3.475 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.176 3.623 -0.771 0.00 0.00 +0.288 C ATOM 11 O LIG 1 -1.248 4.426 -0.782 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 -1.845 2.170 -0.450 0.00 0.00 +0.276 C ATOM 13 O LIG 1 -2.483 1.579 0.418 0.00 0.00 -0.281 OA ATOM 14 C LIG 1 -0.760 1.475 -1.331 0.00 0.00 +0.240 C ATOM 15 O LIG 1 -0.207 0.357 -0.641 0.00 0.00 -0.339 OA ATOM 16 C LIG 1 1.022 0.559 0.070 0.00 0.00 +0.125 C ATOM 17 C LIG 1 1.275 2.036 0.376 0.00 0.00 +0.032 C ATOM 18 C LIG 1 1.350 2.835 -0.923 0.00 0.00 +0.011 C ATOM 19 C LIG 1 0.955 -0.279 1.353 0.00 0.00 +0.067 C ATOM 20 C LIG 1 1.544 -1.705 1.253 0.00 0.00 +0.147 C ATOM 21 C LIG 1 0.855 -2.674 0.299 0.00 0.00 -0.044 C ATOM 22 C LIG 1 1.133 -2.516 -1.179 0.00 0.00 +0.042 C ATOM 23 C LIG 1 0.094 -3.721 0.686 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -0.255 -4.155 2.019 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -1.010 -3.536 2.938 0.00 0.00 -0.000 C ATOM 26 C LIG 1 -1.644 -2.246 2.850 0.00 0.00 -0.004 C ATOM 27 C LIG 1 -2.670 -1.840 2.088 0.00 0.00 -0.024 C ATOM 28 C LIG 1 -3.583 -2.546 1.108 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -3.218 -2.094 -0.311 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -3.675 -4.085 1.222 0.00 0.00 +0.018 C ATOM 31 C LIG 1 -4.933 -4.686 0.552 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -4.854 -6.211 0.546 0.00 0.00 +0.015 C ATOM 33 C LIG 1 -6.206 -4.263 1.289 0.00 0.00 +0.167 C ATOM 34 O LIG 1 -6.205 -4.122 2.519 0.00 0.00 -0.294 OA ATOM 35 C LIG 1 -7.533 -4.139 0.517 0.00 0.00 +0.216 C ATOM 36 C LIG 1 -7.380 -3.406 -0.838 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -8.706 -3.091 -1.537 0.00 0.00 -0.045 C ATOM 38 C LIG 1 -8.977 -4.024 -2.702 0.00 0.00 +0.041 C ATOM 39 C LIG 1 -9.635 -2.148 -1.254 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -9.763 -1.068 -0.205 0.00 0.00 +0.075 C ATOM 41 C LIG 1 -10.507 -1.567 1.032 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -8.457 -0.365 0.165 0.00 0.00 +0.143 C ATOM 43 O LIG 1 -7.738 -0.799 1.069 0.00 0.00 -0.297 OA ATOM 44 C LIG 1 0.339 2.344 -1.977 0.00 0.00 +0.054 C ATOM 45 C LIG 1 1.084 1.599 -3.102 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -4.705 2.184 -2.207 0.00 0.00 +0.034 C ATOM 47 C LIG 1 -8.021 0.792 -0.720 0.00 0.00 +0.119 C ENDROOT BRANCH 14 48 ATOM 48 O LIG 1 -1.528 0.871 -2.381 0.00 0.00 -0.358 OA ATOM 49 H LIG 1 -1.864 0.062 -1.947 0.00 0.00 +0.213 HD ENDBRANCH 14 48 BRANCH 36 50 ATOM 50 O LIG 1 -6.590 -2.225 -0.787 0.00 0.00 -0.384 OA ATOM 51 H LIG 1 -6.681 -1.838 0.111 0.00 0.00 +0.210 HD ENDBRANCH 36 50 BRANCH 35 52 ATOM 52 O LIG 1 -8.110 -5.433 0.282 0.00 0.00 -0.369 OA ATOM 53 C LIG 1 -8.662 -6.007 1.463 0.00 0.00 +0.195 C ENDBRANCH 35 52 BRANCH 1 54 ATOM 54 C LIG 1 -8.098 2.725 1.147 0.00 0.00 +0.027 C ATOM 55 C LIG 1 -8.414 1.854 2.358 0.00 0.00 +0.011 C BRANCH 54 56 ATOM 56 C LIG 1 -9.278 3.635 0.718 0.00 0.00 +0.010 C BRANCH 56 61 ATOM 57 C LIG 1 -12.788 1.858 0.761 0.00 0.00 +0.147 C ATOM 58 C LIG 1 -13.127 2.194 -0.712 0.00 0.00 +0.143 C ATOM 59 C LIG 1 -12.722 3.621 -1.070 0.00 0.00 +0.034 C ATOM 60 C LIG 1 -11.224 3.876 -0.866 0.00 0.00 +0.006 C ATOM 61 C LIG 1 -10.574 2.978 0.211 0.00 0.00 -0.008 C ATOM 62 C LIG 1 -11.603 2.685 1.305 0.00 0.00 +0.037 C BRANCH 57 64 ATOM 63 C LIG 1 -13.956 1.396 2.786 0.00 0.00 +0.194 C ATOM 64 O LIG 1 -13.955 2.112 1.557 0.00 0.00 -0.377 OA ENDBRANCH 57 64 BRANCH 58 65 ATOM 65 O LIG 1 -12.437 1.290 -1.589 0.00 0.00 -0.389 OA ATOM 66 H LIG 1 -12.797 1.443 -2.481 0.00 0.00 +0.210 HD ENDBRANCH 58 65 ENDBRANCH 56 61 ENDBRANCH 54 56 ENDBRANCH 1 54 BRANCH 20 67 ATOM 67 O LIG 1 2.926 -1.629 0.863 0.00 0.00 -0.370 OA BRANCH 67 68 ATOM 68 C LIG 1 3.825 -1.484 1.966 0.00 0.00 +0.188 C BRANCH 68 69 ATOM 69 C LIG 1 5.240 -1.286 1.426 0.00 0.00 +0.188 C BRANCH 69 70 ATOM 70 O LIG 1 5.366 0.038 0.895 0.00 0.00 -0.375 OA BRANCH 70 71 ATOM 71 C LIG 1 6.628 0.268 0.267 0.00 0.00 +0.188 C BRANCH 71 72 ATOM 72 C LIG 1 6.638 -0.204 -1.189 0.00 0.00 +0.188 C BRANCH 72 73 ATOM 73 O LIG 1 7.892 0.063 -1.818 0.00 0.00 -0.375 OA BRANCH 73 74 ATOM 74 C LIG 1 8.851 -0.979 -1.613 0.00 0.00 +0.188 C BRANCH 74 75 ATOM 75 C LIG 1 10.181 -0.592 -2.268 0.00 0.00 +0.188 C BRANCH 75 76 ATOM 76 O LIG 1 10.818 0.541 -1.667 0.00 0.00 -0.375 OA BRANCH 76 77 ATOM 77 C LIG 1 11.322 0.292 -0.352 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 C LIG 1 12.251 1.435 0.063 0.00 0.00 +0.188 C BRANCH 78 79 ATOM 79 O LIG 1 13.603 1.243 -0.376 0.00 0.00 -0.375 OA BRANCH 79 80 ATOM 80 C LIG 1 13.773 1.435 -1.787 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 C LIG 1 15.263 1.356 -2.116 0.00 0.00 +0.188 C BRANCH 81 82 ATOM 82 O LIG 1 15.687 -0.011 -2.091 0.00 0.00 -0.375 OA BRANCH 82 83 ATOM 83 C LIG 1 16.871 -0.234 -1.327 0.00 0.00 +0.188 C BRANCH 83 84 ATOM 84 C LIG 1 16.597 -0.236 0.179 0.00 0.00 +0.188 C BRANCH 84 85 ATOM 85 O LIG 1 17.746 -0.653 0.919 0.00 0.00 -0.375 OA BRANCH 85 86 ATOM 86 C LIG 1 18.656 0.416 1.185 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 C LIG 1 19.876 -0.136 1.920 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 O LIG 1 20.753 0.868 2.434 0.00 0.00 -0.375 OA BRANCH 88 89 ATOM 89 C LIG 1 21.396 1.700 1.466 0.00 0.00 +0.187 C BRANCH 89 90 ATOM 90 C LIG 1 22.344 0.942 0.536 0.00 0.00 +0.184 C BRANCH 90 91 ATOM 91 O LIG 1 21.618 0.382 -0.560 0.00 0.00 -0.393 OA ATOM 92 H LIG 1 22.249 -0.159 -1.067 0.00 0.00 +0.209 HD ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 20 67 TORSDOF 33