REMARK Name = BDB042193 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.832 2.747 0.411 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.120 3.436 1.575 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 1.381 3.142 1.664 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.747 1.787 2.274 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 1.765 0.585 1.326 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 2.717 0.676 0.128 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 4.154 1.029 0.519 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 5.192 0.604 -0.516 0.00 0.00 +0.216 C ATOM 9 N LIG 1 6.522 0.842 -0.180 0.00 0.00 -0.296 N ATOM 10 C LIG 1 7.588 0.270 -1.013 0.00 0.00 +0.087 C ATOM 11 C LIG 1 7.941 1.207 -2.173 0.00 0.00 +0.029 C ATOM 12 C LIG 1 8.840 -0.138 -0.182 0.00 0.00 +0.107 C ATOM 13 N LIG 1 9.271 0.749 0.925 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 8.436 1.955 1.059 0.00 0.00 +0.071 C ATOM 15 C LIG 1 8.684 2.703 2.379 0.00 0.00 +0.026 C ATOM 16 C LIG 1 6.933 1.580 1.014 0.00 0.00 +0.126 C ATOM 17 O LIG 1 4.869 0.054 -1.569 0.00 0.00 -0.276 OA BRANCH 13 18 ATOM 18 C LIG 1 10.724 0.981 0.919 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 11.618 -0.235 1.329 0.00 0.00 +0.085 C ATOM 20 N LIG 1 11.953 -1.103 0.171 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 11.729 -2.532 0.459 0.00 0.00 +0.103 C ATOM 22 C LIG 1 12.113 -3.053 1.879 0.00 0.00 +0.065 C ATOM 23 C LIG 1 13.547 -3.587 1.925 0.00 0.00 +0.025 C ATOM 24 N LIG 1 11.934 -2.083 2.980 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 12.836 -1.675 3.221 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 11.038 -0.991 2.557 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 13.294 -0.807 -0.370 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 13.543 -1.433 -1.758 0.00 0.00 +0.230 C ATOM 29 N LIG 1 14.858 -1.493 -2.193 0.00 0.00 -0.296 N ATOM 30 C LIG 1 16.091 -1.079 -1.497 0.00 0.00 +0.097 C ATOM 31 C LIG 1 17.157 -0.978 -2.619 0.00 0.00 +0.095 C ATOM 32 N LIG 1 18.158 -2.029 -2.596 0.00 0.00 -0.310 N ATOM 33 H LIG 1 18.787 -2.099 -3.391 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 18.778 -2.406 -1.439 0.00 0.00 +0.217 C ATOM 35 C LIG 1 17.992 -2.239 -0.155 0.00 0.00 +0.081 C ATOM 36 O LIG 1 19.916 -2.865 -1.464 0.00 0.00 -0.275 OA ATOM 37 C LIG 1 16.354 -1.019 -3.919 0.00 0.00 +0.043 C ATOM 38 C LIG 1 16.488 -2.078 -0.400 0.00 0.00 +0.037 C ATOM 39 C LIG 1 15.150 -1.873 -3.563 0.00 0.00 +0.110 C ATOM 40 O LIG 1 12.621 -1.819 -2.482 0.00 0.00 -0.274 OA BRANCH 35 41 ATOM 41 C LIG 1 18.635 -1.223 0.800 0.00 0.00 +0.048 C BRANCH 41 42 ATOM 42 C LIG 1 18.591 0.228 0.389 0.00 0.00 -0.046 A ATOM 43 C LIG 1 19.574 0.751 -0.466 0.00 0.00 +0.006 A ATOM 44 C LIG 1 19.546 2.098 -0.830 0.00 0.00 +0.038 A ATOM 45 C LIG 1 18.541 2.921 -0.338 0.00 0.00 +0.123 A ATOM 46 F LIG 1 18.516 4.214 -0.687 0.00 0.00 -0.205 F ATOM 47 C LIG 1 17.562 2.424 0.514 0.00 0.00 +0.038 A ATOM 48 C LIG 1 17.590 1.079 0.884 0.00 0.00 +0.006 A ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 -2.250 3.301 0.233 0.00 0.00 +0.000 C BRANCH 49 50 ATOM 50 C LIG 1 -2.947 2.788 -1.029 0.00 0.00 +0.000 C BRANCH 50 51 ATOM 51 C LIG 1 -3.187 1.278 -1.099 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -4.073 0.743 0.030 0.00 0.00 +0.009 C BRANCH 52 53 ATOM 53 C LIG 1 -4.545 -0.674 -0.285 0.00 0.00 +0.096 C BRANCH 53 60 ATOM 54 C LIG 1 -9.094 0.742 2.328 0.00 0.00 +0.026 C ATOM 55 C LIG 1 -8.780 -0.003 1.017 0.00 0.00 +0.071 C ATOM 56 N LIG 1 -9.353 -1.367 1.042 0.00 0.00 -0.295 NA ATOM 57 C LIG 1 -8.650 -2.203 2.043 0.00 0.00 +0.103 C ATOM 58 C LIG 1 -7.140 -1.923 2.253 0.00 0.00 +0.123 C ATOM 59 N LIG 1 -6.522 -1.163 1.167 0.00 0.00 -0.299 N ATOM 60 C LIG 1 -5.180 -1.393 0.894 0.00 0.00 +0.216 C ATOM 61 O LIG 1 -4.505 -2.188 1.552 0.00 0.00 -0.276 OA ATOM 62 C LIG 1 -7.259 0.021 0.706 0.00 0.00 +0.126 C BRANCH 56 63 ATOM 63 C LIG 1 -9.334 -2.038 -0.279 0.00 0.00 +0.105 C BRANCH 63 64 ATOM 64 C LIG 1 -9.921 -1.267 -1.510 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -11.210 -0.549 -1.310 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -11.631 0.080 -2.579 0.00 0.00 +0.103 C ATOM 67 C LIG 1 -11.634 -0.875 -3.805 0.00 0.00 +0.065 C ATOM 68 C LIG 1 -11.988 -0.107 -5.078 0.00 0.00 +0.025 C ATOM 69 N LIG 1 -10.338 -1.552 -3.995 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 -9.638 -0.843 -4.217 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -9.936 -2.218 -2.744 0.00 0.00 +0.101 C BRANCH 65 72 ATOM 72 C LIG 1 -12.274 -1.381 -0.705 0.00 0.00 +0.181 C BRANCH 72 73 ATOM 73 C LIG 1 -13.462 -0.508 -0.231 0.00 0.00 +0.234 C ATOM 74 N LIG 1 -14.719 -0.802 -0.755 0.00 0.00 -0.268 N ATOM 75 C LIG 1 -15.906 -0.180 -0.429 0.00 0.00 +0.057 A ATOM 76 C LIG 1 -16.928 -0.653 -1.151 0.00 0.00 +0.048 A ATOM 77 N LIG 1 -18.199 -0.177 -0.997 0.00 0.00 -0.324 N ATOM 78 H LIG 1 -18.962 -0.526 -1.563 0.00 0.00 +0.169 HD ATOM 79 C LIG 1 -18.522 0.809 -0.088 0.00 0.00 +0.253 A ATOM 80 C LIG 1 -17.391 1.320 0.760 0.00 0.00 +0.023 A ATOM 81 O LIG 1 -19.666 1.242 0.004 0.00 0.00 -0.268 OA ATOM 82 C LIG 1 -16.517 -1.717 -2.122 0.00 0.00 +0.023 C ATOM 83 C LIG 1 -17.255 -3.037 -1.885 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -16.695 -1.254 -3.574 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -16.145 0.843 0.552 0.00 0.00 +0.034 A ATOM 86 C LIG 1 -15.010 -1.844 -1.766 0.00 0.00 +0.126 C ATOM 87 O LIG 1 -13.268 0.411 0.574 0.00 0.00 -0.274 OA BRANCH 80 88 ATOM 88 C LIG 1 -17.715 2.379 1.775 0.00 0.00 +0.075 C BRANCH 88 89 ATOM 89 C LIG 1 -18.232 1.813 3.080 0.00 0.00 -0.043 A ATOM 90 C LIG 1 -17.338 1.394 4.079 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -17.818 0.864 5.278 0.00 0.00 +0.038 A ATOM 92 C LIG 1 -19.189 0.747 5.477 0.00 0.00 +0.123 A ATOM 93 F LIG 1 -19.646 0.238 6.628 0.00 0.00 -0.205 F ATOM 94 C LIG 1 -20.089 1.145 4.498 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -19.612 1.675 3.299 0.00 0.00 +0.007 A ENDBRANCH 88 89 ENDBRANCH 80 88 ENDBRANCH 72 73 ENDBRANCH 65 72 ENDBRANCH 63 64 ENDBRANCH 56 63 ENDBRANCH 53 60 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 25