REMARK Name = BDB042195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.175 1.996 -0.399 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.662 0.892 -1.165 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -1.024 -0.352 -0.343 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.876 -0.105 0.775 0.00 0.00 -0.368 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.179 0.371 0.465 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 C LIG 1 -4.146 -0.581 -0.282 0.00 0.00 +0.241 C ATOM 7 N LIG 1 -5.477 -0.171 -0.410 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -6.415 -1.171 -0.928 0.00 0.00 +0.126 C ATOM 9 C LIG 1 -7.771 -0.582 -1.403 0.00 0.00 +0.071 C ATOM 10 C LIG 1 -8.692 -1.714 -1.863 0.00 0.00 +0.026 C ATOM 11 N LIG 1 -8.402 0.358 -0.432 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -7.407 1.412 -0.128 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -6.063 0.889 0.416 0.00 0.00 +0.123 C ATOM 14 O LIG 1 -3.755 -1.645 -0.766 0.00 0.00 -0.273 OA BRANCH 11 15 ATOM 15 C LIG 1 -8.904 -0.277 0.804 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 -10.436 -0.622 0.792 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -11.414 0.497 0.920 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -11.286 1.159 2.231 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -11.393 0.177 3.437 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -12.848 -0.212 3.720 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -10.550 -1.028 3.290 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -10.810 -1.716 3.996 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -10.716 -1.625 1.953 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -11.399 1.482 -0.179 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -11.693 0.886 -1.563 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -12.765 0.034 -1.770 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -13.863 -0.305 -1.017 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -14.501 -1.357 -1.547 0.00 0.00 +0.048 A ATOM 29 N LIG 1 -15.590 -1.922 -0.945 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -16.017 -2.760 -1.319 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -16.104 -1.459 0.245 0.00 0.00 +0.253 A ATOM 32 C LIG 1 -15.499 -0.187 0.770 0.00 0.00 +0.023 A ATOM 33 O LIG 1 -16.998 -2.058 0.833 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 -13.866 -1.852 -2.813 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -13.197 -3.216 -2.604 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -14.851 -1.905 -3.982 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -14.413 0.328 0.149 0.00 0.00 +0.034 A ATOM 38 C LIG 1 -12.805 -0.744 -3.025 0.00 0.00 +0.126 C ATOM 39 O LIG 1 -10.954 1.184 -2.513 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 -16.138 0.432 1.980 0.00 0.00 +0.075 C BRANCH 40 41 ATOM 41 C LIG 1 -17.420 1.175 1.670 0.00 0.00 -0.043 A ATOM 42 C LIG 1 -17.383 2.498 1.199 0.00 0.00 +0.007 A ATOM 43 C LIG 1 -18.567 3.173 0.899 0.00 0.00 +0.038 A ATOM 44 C LIG 1 -19.786 2.526 1.064 0.00 0.00 +0.123 A ATOM 45 F LIG 1 -20.922 3.175 0.773 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -19.844 1.217 1.524 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -18.663 0.541 1.827 0.00 0.00 +0.007 A ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 48 ATOM 48 C LIG 1 0.999 1.698 0.356 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 1.665 2.998 0.809 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 2.693 2.814 1.784 0.00 0.00 -0.368 OA BRANCH 50 51 ATOM 51 C LIG 1 3.809 2.050 1.358 0.00 0.00 +0.255 C BRANCH 51 57 ATOM 52 N LIG 1 8.313 0.448 -0.440 0.00 0.00 -0.295 NA ATOM 53 C LIG 1 8.076 1.803 -1.035 0.00 0.00 +0.071 C ATOM 54 C LIG 1 8.679 2.845 -0.084 0.00 0.00 +0.026 C ATOM 55 C LIG 1 6.589 2.165 -1.320 0.00 0.00 +0.126 C ATOM 56 N LIG 1 5.691 1.730 -0.255 0.00 0.00 -0.297 N ATOM 57 C LIG 1 4.692 2.583 0.204 0.00 0.00 +0.241 C ATOM 58 O LIG 1 4.519 3.702 -0.280 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 5.920 0.378 0.252 0.00 0.00 +0.123 C ATOM 60 C LIG 1 7.076 -0.348 -0.463 0.00 0.00 +0.103 C BRANCH 52 61 ATOM 61 C LIG 1 9.440 -0.239 -1.111 0.00 0.00 +0.105 C BRANCH 61 67 ATOM 62 C LIG 1 8.002 -3.014 2.901 0.00 0.00 +0.025 C ATOM 63 C LIG 1 9.127 -2.825 1.885 0.00 0.00 +0.065 C ATOM 64 N LIG 1 8.604 -3.139 0.545 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 8.383 -4.132 0.487 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 9.582 -2.792 -0.493 0.00 0.00 +0.101 C ATOM 67 C LIG 1 10.250 -1.385 -0.389 0.00 0.00 +0.085 C ATOM 68 N LIG 1 10.761 -1.156 0.993 0.00 0.00 -0.287 NA ATOM 69 C LIG 1 9.710 -1.391 1.993 0.00 0.00 +0.103 C BRANCH 68 70 ATOM 70 C LIG 1 11.409 0.150 1.198 0.00 0.00 +0.181 C BRANCH 70 71 ATOM 71 C LIG 1 12.635 0.323 0.283 0.00 0.00 +0.234 C ATOM 72 N LIG 1 13.744 -0.471 0.558 0.00 0.00 -0.268 N ATOM 73 C LIG 1 14.909 -0.528 -0.171 0.00 0.00 +0.057 A ATOM 74 C LIG 1 15.796 -1.365 0.378 0.00 0.00 +0.048 A ATOM 75 N LIG 1 17.018 -1.589 -0.190 0.00 0.00 -0.324 N ATOM 76 H LIG 1 17.682 -2.227 0.228 0.00 0.00 +0.169 HD ATOM 77 C LIG 1 17.416 -0.984 -1.365 0.00 0.00 +0.253 A ATOM 78 C LIG 1 16.427 -0.039 -1.990 0.00 0.00 +0.023 A ATOM 79 O LIG 1 18.505 -1.226 -1.872 0.00 0.00 -0.268 OA ATOM 80 C LIG 1 15.288 -2.014 1.633 0.00 0.00 +0.023 C ATOM 81 C LIG 1 16.095 -1.582 2.862 0.00 0.00 +0.019 C ATOM 82 C LIG 1 15.260 -3.541 1.517 0.00 0.00 +0.019 C ATOM 83 C LIG 1 15.232 0.151 -1.393 0.00 0.00 +0.034 A ATOM 84 C LIG 1 13.845 -1.432 1.681 0.00 0.00 +0.126 C ATOM 85 O LIG 1 12.584 1.138 -0.643 0.00 0.00 -0.274 OA BRANCH 78 86 ATOM 86 C LIG 1 16.808 0.606 -3.291 0.00 0.00 +0.075 C BRANCH 86 87 ATOM 87 C LIG 1 17.520 1.928 -3.107 0.00 0.00 -0.043 A ATOM 88 C LIG 1 18.921 1.978 -3.052 0.00 0.00 +0.007 A ATOM 89 C LIG 1 19.575 3.197 -2.868 0.00 0.00 +0.038 A ATOM 90 C LIG 1 18.829 4.362 -2.728 0.00 0.00 +0.123 A ATOM 91 F LIG 1 19.456 5.532 -2.547 0.00 0.00 -0.205 F ATOM 92 C LIG 1 17.440 4.332 -2.770 0.00 0.00 +0.038 A ATOM 93 C LIG 1 16.784 3.116 -2.958 0.00 0.00 +0.007 A ENDBRANCH 86 87 ENDBRANCH 78 86 ENDBRANCH 70 71 ENDBRANCH 68 70 ENDBRANCH 61 67 ENDBRANCH 52 61 ENDBRANCH 51 57 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 22