REMARK Name = BDB042308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.032 -2.442 1.621 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.609 -2.345 2.197 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 0.444 -1.930 1.164 0.00 0.00 +0.002 C BRANCH 3 4 ATOM 4 C LIG 1 1.829 -1.761 1.791 0.00 0.00 +0.019 C BRANCH 4 5 ATOM 5 C LIG 1 2.848 -1.323 0.742 0.00 0.00 +0.104 C BRANCH 5 6 ATOM 6 N LIG 1 4.111 -0.951 1.333 0.00 0.00 -0.313 N ATOM 7 H LIG 1 4.167 -0.664 2.308 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 5.238 -0.723 0.562 0.00 0.00 +0.243 C ATOM 9 O LIG 1 5.287 -0.979 -0.638 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 6.370 -0.025 1.347 0.00 0.00 +0.217 C ATOM 11 O LIG 1 6.308 -0.370 2.747 0.00 0.00 -0.365 OA ATOM 12 C LIG 1 7.604 -0.535 3.318 0.00 0.00 +0.176 C ATOM 13 C LIG 1 8.412 -1.619 2.583 0.00 0.00 +0.112 C ATOM 14 N LIG 1 8.405 -1.487 1.112 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 7.752 -0.238 0.684 0.00 0.00 +0.125 C BRANCH 14 16 ATOM 16 C LIG 1 9.746 -1.631 0.520 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 10.303 -3.091 0.561 0.00 0.00 +0.085 C ATOM 18 N LIG 1 11.728 -3.192 0.080 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 12.084 -4.628 -0.074 0.00 0.00 +0.103 C ATOM 20 C LIG 1 11.117 -5.408 -0.991 0.00 0.00 +0.065 C ATOM 21 C LIG 1 11.564 -6.863 -1.128 0.00 0.00 +0.025 C ATOM 22 N LIG 1 9.758 -5.382 -0.443 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 9.117 -5.847 -1.087 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 9.327 -3.983 -0.282 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 12.695 -2.592 1.042 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 12.882 -1.078 0.882 0.00 0.00 +0.234 C ATOM 27 N LIG 1 13.393 -0.619 -0.325 0.00 0.00 -0.268 N ATOM 28 C LIG 1 13.674 0.688 -0.657 0.00 0.00 +0.057 A ATOM 29 C LIG 1 14.269 0.777 -1.852 0.00 0.00 +0.048 A ATOM 30 N LIG 1 14.657 1.977 -2.377 0.00 0.00 -0.324 N ATOM 31 H LIG 1 15.107 2.034 -3.281 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.465 3.174 -1.718 0.00 0.00 +0.253 A ATOM 33 C LIG 1 13.806 3.089 -0.368 0.00 0.00 +0.023 A ATOM 34 O LIG 1 14.810 4.239 -2.219 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 14.467 -0.556 -2.510 0.00 0.00 +0.023 C ATOM 36 C LIG 1 15.957 -0.898 -2.647 0.00 0.00 +0.019 C ATOM 37 C LIG 1 13.768 -0.640 -3.871 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.422 1.881 0.102 0.00 0.00 +0.034 A ATOM 39 C LIG 1 13.781 -1.481 -1.468 0.00 0.00 +0.126 C ATOM 40 O LIG 1 12.640 -0.348 1.847 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 13.562 4.377 0.364 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 14.732 4.790 1.230 0.00 0.00 -0.043 A ATOM 43 C LIG 1 15.784 5.548 0.692 0.00 0.00 +0.007 A ATOM 44 C LIG 1 16.877 5.904 1.484 0.00 0.00 +0.038 A ATOM 45 C LIG 1 16.919 5.502 2.813 0.00 0.00 +0.123 A ATOM 46 F LIG 1 17.973 5.836 3.570 0.00 0.00 -0.205 F ATOM 47 C LIG 1 15.889 4.752 3.367 0.00 0.00 +0.038 A ATOM 48 C LIG 1 14.796 4.393 2.577 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 8 10 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 -2.561 -1.173 0.938 0.00 0.00 +0.002 C BRANCH 49 50 ATOM 50 C LIG 1 -2.691 0.029 1.879 0.00 0.00 +0.019 C BRANCH 50 51 ATOM 51 C LIG 1 -2.723 1.370 1.147 0.00 0.00 +0.104 C BRANCH 51 53 ATOM 52 C LIG 1 -4.066 1.403 -0.923 0.00 0.00 +0.243 C ATOM 53 N LIG 1 -3.963 1.632 0.439 0.00 0.00 -0.313 N ATOM 54 H LIG 1 -4.594 2.299 0.863 0.00 0.00 +0.149 HD ATOM 55 O LIG 1 -3.229 0.756 -1.551 0.00 0.00 -0.273 OA BRANCH 52 58 ATOM 56 N LIG 1 -7.748 1.530 -2.116 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -6.590 1.273 -1.214 0.00 0.00 +0.125 C ATOM 58 C LIG 1 -5.298 2.049 -1.588 0.00 0.00 +0.217 C ATOM 59 O LIG 1 -5.106 2.171 -3.006 0.00 0.00 -0.365 OA ATOM 60 C LIG 1 -5.784 1.138 -3.717 0.00 0.00 +0.176 C ATOM 61 C LIG 1 -7.304 1.300 -3.517 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -8.258 2.910 -1.905 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -13.005 4.492 -3.075 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -12.208 3.408 -3.807 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -11.032 4.052 -4.423 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -11.085 3.961 -5.441 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -9.778 3.449 -3.943 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -9.708 3.283 -2.393 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -10.876 2.553 -1.838 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -11.878 2.217 -2.862 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -10.635 1.471 -0.876 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.938 1.168 -0.094 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.400 -0.143 -0.115 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.643 -0.573 0.293 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -13.745 -1.906 0.257 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.904 -2.547 0.590 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -14.974 -3.555 0.559 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -16.050 -1.872 0.963 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -15.950 -0.371 1.007 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -17.088 -2.472 1.218 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -12.476 -2.574 -0.187 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -11.844 -3.381 0.954 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -12.682 -3.458 -1.420 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -14.783 0.218 0.671 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -11.613 -1.325 -0.533 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -12.536 2.080 0.489 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -17.196 0.393 1.350 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -17.435 0.529 2.837 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -18.369 -0.293 3.487 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -18.605 -0.150 4.854 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -17.903 0.808 5.574 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -18.135 0.952 6.887 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.962 1.622 4.954 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -16.728 1.484 3.585 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 69 71 ENDBRANCH 62 68 ENDBRANCH 56 62 ENDBRANCH 52 58 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 23