REMARK Name = BDB006014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.531 0.773 2.522 0.00 0.00 -0.456 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -3.465 -0.220 1.788 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.924 -0.264 3.071 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.579 0.061 3.283 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.760 0.411 2.212 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -1.290 0.453 0.923 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -2.637 0.134 0.714 0.00 0.00 +0.027 A BRANCH 2 19 ATOM 8 C LIG 1 -9.643 -1.116 2.067 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -10.070 0.320 1.750 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -11.065 0.788 2.329 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -9.488 1.040 0.718 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.130 0.935 0.163 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -8.070 2.098 -0.844 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -8.915 3.171 -0.188 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -7.726 -0.363 -0.546 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.187 -1.496 0.340 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -7.059 -1.111 1.739 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -5.844 -0.780 2.362 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -4.812 -0.513 1.488 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -5.061 -0.379 0.527 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.756 -0.714 3.586 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -10.068 2.362 0.404 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -8.218 -1.309 2.616 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -10.942 -3.019 1.081 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -10.036 -1.988 0.963 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -9.962 -1.653 0.005 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -11.494 -3.334 2.131 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -11.165 -3.772 -0.247 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -10.069 -4.820 -0.391 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -11.464 -3.406 -2.646 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -11.153 -2.777 -1.357 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -11.920 -2.120 -1.167 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -11.267 2.228 -0.574 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -12.282 1.433 -0.096 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -12.243 1.207 0.895 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -11.327 2.816 -1.651 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -13.568 1.308 -0.751 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -14.552 2.314 -0.160 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -15.507 1.971 0.810 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -16.373 2.937 1.343 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -16.299 4.260 0.920 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -15.348 4.625 -0.034 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -14.482 3.663 -0.563 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -14.049 -0.144 -0.761 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -14.690 -0.646 -1.910 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -15.180 -1.955 -1.942 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -15.046 -2.782 -0.828 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -14.422 -2.301 0.321 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -13.918 -0.995 0.353 0.00 0.00 +0.006 A ENDBRANCH 37 44 ENDBRANCH 34 37 ENDBRANCH 22 33 ENDBRANCH 2 19 ENDBRANCH 1 5 BRANCH 1 50 ATOM 50 C LIG 1 1.494 0.486 1.585 0.00 0.00 +0.129 A ATOM 51 C LIG 1 1.952 -0.820 1.426 0.00 0.00 +0.048 A ATOM 52 C LIG 1 2.994 -1.082 0.532 0.00 0.00 +0.027 A ATOM 53 C LIG 1 3.571 -0.045 -0.211 0.00 0.00 +0.035 A ATOM 54 C LIG 1 3.099 1.264 -0.039 0.00 0.00 +0.027 A ATOM 55 C LIG 1 2.065 1.532 0.863 0.00 0.00 +0.048 A BRANCH 53 56 ATOM 56 N LIG 1 4.664 -0.351 -1.045 0.00 0.00 -0.269 N ATOM 57 H LIG 1 4.999 -1.306 -1.036 0.00 0.00 +0.156 HD ATOM 58 C LIG 1 5.187 0.451 -2.032 0.00 0.00 +0.307 C ATOM 59 N LIG 1 6.529 0.176 -2.349 0.00 0.00 -0.283 N ATOM 60 C LIG 1 7.396 -0.616 -1.444 0.00 0.00 +0.141 C ATOM 61 C LIG 1 8.914 -0.413 -1.540 0.00 0.00 +0.176 C ATOM 62 C LIG 1 9.254 1.026 -1.139 0.00 0.00 +0.238 C ATOM 63 O LIG 1 9.135 1.471 -0.002 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 9.875 1.735 -2.187 0.00 0.00 -0.285 N ATOM 65 C LIG 1 9.006 2.687 -2.880 0.00 0.00 +0.078 C ATOM 66 C LIG 1 9.307 4.056 -2.234 0.00 0.00 +0.025 C ATOM 67 C LIG 1 10.513 3.835 -1.317 0.00 0.00 +0.034 C ATOM 68 C LIG 1 7.499 2.399 -2.897 0.00 0.00 +0.041 C ATOM 69 C LIG 1 11.062 2.490 -1.767 0.00 0.00 +0.162 C ATOM 70 C LIG 1 7.124 1.002 -3.408 0.00 0.00 +0.111 C ATOM 71 O LIG 1 4.563 1.354 -2.589 0.00 0.00 -0.252 OA BRANCH 61 72 ATOM 72 N LIG 1 9.685 -1.271 -0.630 0.00 0.00 -0.301 N ATOM 73 H LIG 1 10.522 -0.842 -0.242 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 9.768 -2.636 -0.857 0.00 0.00 +0.230 C ATOM 75 O LIG 1 9.116 -3.178 -1.748 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 10.750 -3.364 0.101 0.00 0.00 +0.137 C ATOM 77 C LIG 1 12.200 -3.043 -0.259 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 10.473 -4.817 0.217 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 11.005 -5.173 1.010 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 10.856 -5.595 -0.955 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 11.981 1.683 -0.820 0.00 0.00 +0.234 C ATOM 82 N LIG 1 12.638 2.415 0.141 0.00 0.00 -0.303 N ATOM 83 H LIG 1 12.597 3.425 0.093 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 12.110 0.463 -0.952 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 13.645 1.863 1.047 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 14.985 1.806 0.319 0.00 0.00 -0.023 A ATOM 87 C LIG 1 15.954 2.794 0.562 0.00 0.00 +0.006 A ATOM 88 C LIG 1 17.173 2.780 -0.119 0.00 0.00 +0.000 A ATOM 89 C LIG 1 17.430 1.788 -1.062 0.00 0.00 +0.000 A ATOM 90 C LIG 1 16.480 0.807 -1.324 0.00 0.00 +0.000 A ATOM 91 C LIG 1 15.265 0.815 -0.637 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 13.205 0.633 1.841 0.00 0.00 -0.023 A ATOM 93 C LIG 1 14.124 -0.327 2.295 0.00 0.00 +0.006 A ATOM 94 C LIG 1 13.702 -1.426 3.051 0.00 0.00 +0.000 A ATOM 95 C LIG 1 12.359 -1.567 3.395 0.00 0.00 +0.000 A ATOM 96 C LIG 1 11.439 -0.601 3.002 0.00 0.00 +0.000 A ATOM 97 C LIG 1 11.861 0.490 2.238 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 53 56 ENDBRANCH 1 50 TORSDOF 18