REMARK Name = BDB042292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 0.893 0.234 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.018 1.913 -0.339 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.198 1.607 -0.964 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.653 0.284 -0.994 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.904 -0.729 -0.387 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.308 -0.424 0.236 0.00 0.00 +0.014 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.804 -0.102 -1.832 0.00 0.00 +0.244 C ATOM 8 N LIG 1 3.982 0.595 -1.794 0.00 0.00 -0.311 N ATOM 9 H LIG 1 4.625 0.235 -2.487 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 2.683 -1.035 -2.625 0.00 0.00 -0.270 OA BRANCH 8 11 ATOM 11 C LIG 1 4.552 1.408 -0.740 0.00 0.00 +0.105 C BRANCH 11 12 ATOM 12 C LIG 1 5.185 0.615 0.412 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 6.076 -0.608 0.076 0.00 0.00 -0.007 C ATOM 14 C LIG 1 6.884 -0.488 -1.228 0.00 0.00 +0.019 C ATOM 15 C LIG 1 8.181 -1.289 -1.160 0.00 0.00 +0.085 C ATOM 16 N LIG 1 9.107 -0.779 -0.144 0.00 0.00 -0.301 NA ATOM 17 C LIG 1 8.403 -0.309 1.067 0.00 0.00 +0.085 C ATOM 18 C LIG 1 7.016 -0.942 1.258 0.00 0.00 +0.019 C BRANCH 16 19 ATOM 19 C LIG 1 10.038 0.263 -0.628 0.00 0.00 +0.104 C BRANCH 19 20 ATOM 20 C LIG 1 11.018 -0.142 -1.780 0.00 0.00 +0.085 C ATOM 21 N LIG 1 12.232 -0.931 -1.426 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 12.935 -1.264 -2.688 0.00 0.00 +0.103 C ATOM 23 C LIG 1 13.389 0.021 -3.432 0.00 0.00 +0.065 C ATOM 24 C LIG 1 14.059 -0.345 -4.759 0.00 0.00 +0.025 C ATOM 25 N LIG 1 12.281 0.956 -3.704 0.00 0.00 -0.311 NA ATOM 26 H LIG 1 11.675 0.553 -4.416 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 11.495 1.176 -2.478 0.00 0.00 +0.101 C BRANCH 21 28 ATOM 28 C LIG 1 12.008 -2.150 -0.620 0.00 0.00 +0.181 C BRANCH 28 29 ATOM 29 C LIG 1 11.888 -1.919 0.897 0.00 0.00 +0.234 C ATOM 30 N LIG 1 12.664 -0.989 1.567 0.00 0.00 -0.268 N ATOM 31 C LIG 1 13.838 -0.345 1.266 0.00 0.00 +0.057 A ATOM 32 C LIG 1 14.127 0.592 2.178 0.00 0.00 +0.048 A ATOM 33 N LIG 1 15.231 1.389 2.072 0.00 0.00 -0.324 N ATOM 34 H LIG 1 15.412 2.122 2.746 0.00 0.00 +0.169 HD ATOM 35 C LIG 1 16.122 1.292 1.024 0.00 0.00 +0.253 A ATOM 36 C LIG 1 15.868 0.177 0.049 0.00 0.00 +0.023 A ATOM 37 O LIG 1 17.071 2.061 0.909 0.00 0.00 -0.268 OA ATOM 38 C LIG 1 13.114 0.661 3.282 0.00 0.00 +0.023 C ATOM 39 C LIG 1 12.277 1.942 3.195 0.00 0.00 +0.019 C ATOM 40 C LIG 1 13.743 0.520 4.671 0.00 0.00 +0.019 C ATOM 41 C LIG 1 14.771 -0.593 0.208 0.00 0.00 +0.034 A ATOM 42 C LIG 1 12.258 -0.585 2.927 0.00 0.00 +0.126 C ATOM 43 O LIG 1 11.099 -2.626 1.548 0.00 0.00 -0.274 OA BRANCH 36 44 ATOM 44 C LIG 1 16.849 -0.005 -1.073 0.00 0.00 +0.075 C BRANCH 44 45 ATOM 45 C LIG 1 17.967 -0.968 -0.745 0.00 0.00 -0.043 A ATOM 46 C LIG 1 19.136 -0.515 -0.112 0.00 0.00 +0.007 A ATOM 47 C LIG 1 20.162 -1.409 0.198 0.00 0.00 +0.038 A ATOM 48 C LIG 1 20.017 -2.756 -0.114 0.00 0.00 +0.123 A ATOM 49 F LIG 1 21.003 -3.613 0.181 0.00 0.00 -0.205 F ATOM 50 C LIG 1 18.865 -3.226 -0.733 0.00 0.00 +0.038 A ATOM 51 C LIG 1 17.839 -2.334 -1.048 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 28 29 ENDBRANCH 21 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 7 BRANCH 1 54 ATOM 52 N LIG 1 -2.867 2.168 0.187 0.00 0.00 -0.311 N ATOM 53 H LIG 1 -2.483 2.592 -0.645 0.00 0.00 +0.149 HD ATOM 54 C LIG 1 -2.162 1.131 0.770 0.00 0.00 +0.244 C ATOM 55 O LIG 1 -2.630 0.380 1.618 0.00 0.00 -0.270 OA BRANCH 52 56 ATOM 56 C LIG 1 -4.309 2.276 0.341 0.00 0.00 +0.105 C BRANCH 56 57 ATOM 57 C LIG 1 -5.013 1.437 -0.727 0.00 0.00 +0.022 C BRANCH 57 61 ATOM 58 N LIG 1 -9.358 2.035 -0.533 0.00 0.00 -0.301 NA ATOM 59 C LIG 1 -8.642 1.518 0.644 0.00 0.00 +0.085 C ATOM 60 C LIG 1 -7.277 0.879 0.341 0.00 0.00 +0.019 C ATOM 61 C LIG 1 -6.540 1.577 -0.813 0.00 0.00 -0.007 C ATOM 62 C LIG 1 -7.034 3.017 -0.947 0.00 0.00 +0.019 C ATOM 63 C LIG 1 -8.542 3.045 -1.241 0.00 0.00 +0.085 C BRANCH 58 64 ATOM 64 C LIG 1 -9.841 0.978 -1.444 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 -12.310 -3.832 -0.582 0.00 0.00 +0.025 C ATOM 66 C LIG 1 -11.443 -2.777 -1.269 0.00 0.00 +0.065 C ATOM 67 N LIG 1 -12.320 -1.864 -2.031 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 -13.151 -1.651 -1.487 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 -11.607 -0.605 -2.291 0.00 0.00 +0.101 C ATOM 70 C LIG 1 -11.118 0.171 -1.010 0.00 0.00 +0.085 C ATOM 71 N LIG 1 -10.913 -0.714 0.177 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 -10.497 -2.061 -0.255 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 -12.116 -0.769 1.047 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -12.238 0.461 1.959 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -13.481 1.052 2.115 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -14.765 0.590 1.946 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -15.655 1.571 2.151 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -17.000 1.357 2.068 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -17.660 2.109 2.222 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -17.545 0.123 1.791 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -16.562 -1.003 1.599 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -18.758 -0.046 1.743 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -15.012 2.881 2.513 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -15.549 3.459 3.825 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -15.152 3.900 1.377 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -15.240 -0.748 1.706 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -13.543 2.416 2.672 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -11.259 0.932 2.546 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -17.133 -2.382 1.403 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -17.463 -2.701 -0.041 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -18.713 -2.356 -0.578 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -19.009 -2.633 -1.913 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -18.061 -3.263 -2.709 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -18.360 -3.546 -3.985 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -16.819 -3.618 -2.198 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -16.516 -3.330 -0.866 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 52 56 ENDBRANCH 1 54 TORSDOF 20