REMARK Name = BDB006010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.639 -1.029 -2.260 0.00 0.00 +0.070 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.277 2.298 -1.351 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -4.281 1.151 -0.558 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -3.422 0.082 -0.848 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.544 0.139 -1.938 0.00 0.00 -0.043 A ATOM 6 C LIG 1 -2.545 1.291 -2.731 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.399 2.362 -2.436 0.00 0.00 +0.023 A BRANCH 2 19 ATOM 8 C LIG 1 -7.865 0.465 -0.894 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -9.315 0.244 -0.414 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -10.222 0.007 -1.216 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -9.585 0.380 0.938 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -8.634 0.407 2.056 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -9.525 0.368 3.319 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -10.921 0.696 2.810 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -7.622 1.558 2.130 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -7.868 2.760 1.229 0.00 0.00 +0.111 C ATOM 17 N LIG 1 -7.019 2.684 0.043 0.00 0.00 -0.283 N ATOM 18 C LIG 1 -5.968 3.587 -0.065 0.00 0.00 +0.307 C ATOM 19 N LIG 1 -5.085 3.434 -1.097 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -4.607 4.303 -1.310 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.831 4.555 0.684 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 -10.940 0.059 1.428 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -7.559 1.954 -1.119 0.00 0.00 +0.141 C BRANCH 8 25 ATOM 24 C LIG 1 -7.887 -0.327 -3.380 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -7.559 -0.398 -2.057 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -7.129 -1.291 -1.846 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -7.504 -1.266 -4.091 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -8.640 0.890 -3.987 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -9.315 0.456 -5.291 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -8.226 3.215 -4.686 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -7.650 1.960 -4.229 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -6.942 1.626 -4.881 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 8 25 BRANCH 22 33 ATOM 33 C LIG 1 -11.128 -1.486 1.474 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -12.339 -2.050 1.753 0.00 0.00 -0.303 N ATOM 35 H LIG 1 -12.301 -3.060 1.712 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -10.175 -2.254 1.312 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -13.553 -1.477 2.325 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -14.299 -0.570 1.359 0.00 0.00 -0.023 A ATOM 39 C LIG 1 -14.400 -0.866 -0.011 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -15.177 -0.066 -0.854 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -15.857 1.041 -0.347 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -15.760 1.352 1.010 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -14.985 0.554 1.856 0.00 0.00 +0.006 A ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 C LIG 1 -14.398 -2.594 2.950 0.00 0.00 -0.023 A ATOM 45 C LIG 1 -13.861 -3.323 4.026 0.00 0.00 +0.006 A ATOM 46 C LIG 1 -14.572 -4.366 4.624 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -15.837 -4.706 4.155 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -16.393 -3.993 3.094 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -15.680 -2.950 2.495 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 -0.163 -0.754 -2.092 0.00 0.00 -0.043 A ATOM 51 C LIG 1 0.427 -0.806 -0.824 0.00 0.00 +0.006 A ATOM 52 C LIG 1 1.808 -0.631 -0.667 0.00 0.00 +0.023 A ATOM 53 C LIG 1 2.627 -0.389 -1.772 0.00 0.00 +0.035 A ATOM 54 C LIG 1 2.033 -0.297 -3.038 0.00 0.00 +0.023 A ATOM 55 C LIG 1 0.654 -0.478 -3.199 0.00 0.00 +0.006 A BRANCH 53 56 ATOM 56 N LIG 1 4.033 -0.294 -1.710 0.00 0.00 -0.269 N ATOM 57 H LIG 1 4.485 -0.059 -2.576 0.00 0.00 +0.156 HD ATOM 58 C LIG 1 4.830 -0.314 -0.585 0.00 0.00 +0.307 C ATOM 59 N LIG 1 6.188 -0.574 -0.824 0.00 0.00 -0.283 N ATOM 60 C LIG 1 7.107 -0.336 0.326 0.00 0.00 +0.141 C ATOM 61 C LIG 1 8.470 -1.064 0.305 0.00 0.00 +0.176 C ATOM 62 C LIG 1 9.524 -0.286 -0.519 0.00 0.00 +0.238 C ATOM 63 O LIG 1 10.095 0.738 -0.158 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 9.808 -0.917 -1.745 0.00 0.00 -0.285 N ATOM 65 C LIG 1 9.112 -0.346 -2.902 0.00 0.00 +0.078 C ATOM 66 C LIG 1 10.039 0.777 -3.394 0.00 0.00 +0.025 C ATOM 67 C LIG 1 11.446 0.358 -2.958 0.00 0.00 +0.034 C ATOM 68 C LIG 1 7.673 0.141 -2.694 0.00 0.00 +0.041 C ATOM 69 C LIG 1 11.226 -0.907 -2.129 0.00 0.00 +0.162 C ATOM 70 C LIG 1 6.764 -0.950 -2.125 0.00 0.00 +0.111 C ATOM 71 O LIG 1 4.410 -0.116 0.552 0.00 0.00 -0.252 OA BRANCH 61 72 ATOM 72 N LIG 1 8.997 -1.412 1.633 0.00 0.00 -0.301 N ATOM 73 H LIG 1 9.476 -2.297 1.723 0.00 0.00 +0.150 HD ATOM 74 C LIG 1 9.077 -0.529 2.689 0.00 0.00 +0.230 C ATOM 75 O LIG 1 8.779 0.656 2.588 0.00 0.00 -0.274 OA BRANCH 74 76 ATOM 76 C LIG 1 9.571 -1.172 4.006 0.00 0.00 +0.137 C ATOM 77 C LIG 1 8.954 -0.440 5.201 0.00 0.00 +0.034 C BRANCH 76 78 ATOM 78 N LIG 1 11.038 -1.089 4.143 0.00 0.00 -0.309 NA ATOM 79 H LIG 1 11.345 -0.136 3.936 0.00 0.00 +0.122 HD ATOM 80 C LIG 1 11.773 -2.038 3.327 0.00 0.00 +0.101 C ENDBRANCH 76 78 ENDBRANCH 74 76 ENDBRANCH 61 72 BRANCH 69 81 ATOM 81 C LIG 1 12.262 -1.255 -1.039 0.00 0.00 +0.234 C ATOM 82 N LIG 1 12.733 -0.201 -0.299 0.00 0.00 -0.303 N ATOM 83 H LIG 1 12.313 0.713 -0.424 0.00 0.00 +0.150 HD ATOM 84 O LIG 1 12.572 -2.430 -0.804 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 13.920 -0.302 0.533 0.00 0.00 +0.134 C BRANCH 85 86 ATOM 86 C LIG 1 13.880 0.567 1.793 0.00 0.00 -0.023 A ATOM 87 C LIG 1 12.773 1.345 2.164 0.00 0.00 +0.006 A ATOM 88 C LIG 1 12.789 2.105 3.340 0.00 0.00 +0.000 A ATOM 89 C LIG 1 13.912 2.106 4.160 0.00 0.00 +0.000 A ATOM 90 C LIG 1 15.021 1.337 3.815 0.00 0.00 +0.000 A ATOM 91 C LIG 1 14.999 0.562 2.652 0.00 0.00 +0.006 A ENDBRANCH 85 86 BRANCH 85 92 ATOM 92 C LIG 1 15.134 -0.013 -0.354 0.00 0.00 -0.023 A ATOM 93 C LIG 1 15.912 -1.071 -0.842 0.00 0.00 +0.006 A ATOM 94 C LIG 1 17.025 -0.826 -1.648 0.00 0.00 +0.000 A ATOM 95 C LIG 1 17.362 0.483 -1.991 0.00 0.00 +0.000 A ATOM 96 C LIG 1 16.581 1.546 -1.535 0.00 0.00 +0.000 A ATOM 97 C LIG 1 15.471 1.297 -0.728 0.00 0.00 +0.006 A ENDBRANCH 85 92 ENDBRANCH 82 85 ENDBRANCH 69 81 ENDBRANCH 53 56 ENDBRANCH 1 50 TORSDOF 18