REMARK Name = BDB042289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.039 -1.044 -0.682 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -0.231 -1.623 -0.849 0.00 0.00 +0.005 A ATOM 3 C LIG 1 -1.369 -0.835 -1.054 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.273 0.559 -1.115 0.00 0.00 -0.033 A ATOM 5 C LIG 1 -0.012 1.141 -0.927 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.124 0.353 -0.705 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.479 1.468 -1.281 0.00 0.00 +0.119 C BRANCH 7 8 ATOM 8 N LIG 1 -3.705 0.803 -1.765 0.00 0.00 -0.301 NA ATOM 9 C LIG 1 -3.656 0.626 -3.219 0.00 0.00 +0.105 C BRANCH 8 10 ATOM 10 C LIG 1 -4.917 1.551 -1.381 0.00 0.00 +0.088 C BRANCH 10 11 ATOM 11 C LIG 1 -5.308 1.326 0.103 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -6.526 2.185 0.491 0.00 0.00 +0.020 C ATOM 13 C LIG 1 -7.855 1.601 0.004 0.00 0.00 +0.085 C ATOM 14 N LIG 1 -8.056 0.194 0.365 0.00 0.00 -0.301 NA ATOM 15 C LIG 1 -6.932 -0.625 -0.117 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -5.579 -0.155 0.422 0.00 0.00 +0.020 C BRANCH 14 17 ATOM 17 C LIG 1 -8.351 0.015 1.800 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 -8.640 -1.447 2.294 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -9.550 -2.298 1.473 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -9.976 -3.461 2.269 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -10.759 -3.083 3.560 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -10.592 -4.157 4.635 0.00 0.00 +0.025 C ATOM 23 N LIG 1 -10.419 -1.753 4.117 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -10.995 -1.066 3.636 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -9.014 -1.419 3.818 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 -10.694 -1.594 0.860 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -10.509 -1.427 -0.656 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -11.117 -0.347 -1.288 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -12.061 0.572 -0.896 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -12.253 1.497 -1.846 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -13.126 2.536 -1.683 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -13.242 3.237 -2.405 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -13.875 2.710 -0.542 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -13.724 1.646 0.508 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -14.624 3.670 -0.403 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -11.413 1.272 -3.069 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -10.395 2.401 -3.268 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -12.262 1.090 -4.330 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -12.855 0.633 0.302 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -10.714 -0.053 -2.676 0.00 0.00 +0.126 C ATOM 41 O LIG 1 -9.856 -2.243 -1.321 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -14.558 1.781 1.752 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -15.841 0.981 1.692 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -15.916 -0.294 2.278 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -17.094 -1.038 2.199 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -18.195 -0.510 1.536 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -19.325 -1.226 1.463 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -18.142 0.748 0.948 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -16.965 1.494 1.024 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 50 ATOM 50 C LIG 1 2.217 -1.964 -0.399 0.00 0.00 +0.119 C BRANCH 50 51 ATOM 51 N LIG 1 3.550 -1.609 -0.905 0.00 0.00 -0.301 NA ATOM 52 C LIG 1 3.577 -1.206 -2.303 0.00 0.00 +0.105 C BRANCH 51 53 ATOM 53 C LIG 1 4.338 -0.753 -0.017 0.00 0.00 +0.088 C BRANCH 53 57 ATOM 54 N LIG 1 7.593 -0.550 0.260 0.00 0.00 -0.301 NA ATOM 55 C LIG 1 7.380 -0.550 1.706 0.00 0.00 +0.085 C ATOM 56 C LIG 1 5.879 -0.661 2.011 0.00 0.00 +0.020 C ATOM 57 C LIG 1 5.113 -1.586 1.037 0.00 0.00 +0.005 C ATOM 58 C LIG 1 6.103 -2.571 0.400 0.00 0.00 +0.020 C ATOM 59 C LIG 1 7.241 -1.850 -0.338 0.00 0.00 +0.085 C BRANCH 54 60 ATOM 60 C LIG 1 8.945 -0.102 -0.104 0.00 0.00 +0.104 C BRANCH 60 66 ATOM 61 C LIG 1 9.954 0.669 -5.085 0.00 0.00 +0.025 C ATOM 62 C LIG 1 9.594 1.694 -4.005 0.00 0.00 +0.065 C ATOM 63 N LIG 1 8.200 1.490 -3.566 0.00 0.00 -0.311 NA ATOM 64 H LIG 1 7.796 0.697 -4.064 0.00 0.00 +0.122 HD ATOM 65 C LIG 1 8.111 1.230 -2.119 0.00 0.00 +0.101 C ATOM 66 C LIG 1 9.158 0.188 -1.620 0.00 0.00 +0.085 C ATOM 67 N LIG 1 10.570 0.629 -1.852 0.00 0.00 -0.287 NA ATOM 68 C LIG 1 10.636 1.716 -2.853 0.00 0.00 +0.103 C BRANCH 67 69 ATOM 69 C LIG 1 11.448 -0.526 -2.144 0.00 0.00 +0.181 C BRANCH 69 70 ATOM 70 C LIG 1 12.890 -0.139 -2.483 0.00 0.00 +0.234 C ATOM 71 N LIG 1 13.701 0.540 -1.594 0.00 0.00 -0.268 N ATOM 72 C LIG 1 13.586 0.891 -0.271 0.00 0.00 +0.057 A ATOM 73 C LIG 1 14.619 1.652 0.118 0.00 0.00 +0.048 A ATOM 74 N LIG 1 14.722 2.145 1.388 0.00 0.00 -0.324 N ATOM 75 H LIG 1 15.493 2.745 1.654 0.00 0.00 +0.169 HD ATOM 76 C LIG 1 13.781 1.903 2.362 0.00 0.00 +0.253 A ATOM 77 C LIG 1 12.651 0.994 1.969 0.00 0.00 +0.023 A ATOM 78 O LIG 1 13.868 2.400 3.479 0.00 0.00 -0.268 OA ATOM 79 C LIG 1 15.612 1.909 -0.976 0.00 0.00 +0.023 C ATOM 80 C LIG 1 17.013 1.403 -0.620 0.00 0.00 +0.019 C ATOM 81 C LIG 1 15.653 3.393 -1.357 0.00 0.00 +0.019 C ATOM 82 C LIG 1 12.588 0.538 0.699 0.00 0.00 +0.034 A ATOM 83 C LIG 1 14.987 1.061 -2.108 0.00 0.00 +0.126 C ATOM 84 O LIG 1 13.317 -0.433 -3.613 0.00 0.00 -0.274 OA BRANCH 77 85 ATOM 85 C LIG 1 11.629 0.670 3.022 0.00 0.00 +0.075 C BRANCH 85 86 ATOM 86 C LIG 1 12.002 -0.532 3.864 0.00 0.00 -0.043 A ATOM 87 C LIG 1 12.804 -0.377 5.006 0.00 0.00 +0.007 A ATOM 88 C LIG 1 13.161 -1.485 5.776 0.00 0.00 +0.038 A ATOM 89 C LIG 1 12.720 -2.748 5.403 0.00 0.00 +0.123 A ATOM 90 F LIG 1 13.063 -3.811 6.142 0.00 0.00 -0.205 F ATOM 91 C LIG 1 11.929 -2.925 4.274 0.00 0.00 +0.038 A ATOM 92 C LIG 1 11.570 -1.819 3.503 0.00 0.00 +0.007 A ENDBRANCH 85 86 ENDBRANCH 77 85 ENDBRANCH 69 70 ENDBRANCH 67 69 ENDBRANCH 60 66 ENDBRANCH 54 60 ENDBRANCH 53 57 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20