REMARK Name = BDB042325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.115 -3.061 2.590 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.682 -2.801 3.871 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -1.744 -1.721 3.676 0.00 0.00 +0.104 C BRANCH 3 4 ATOM 4 N LIG 1 -2.830 -2.189 2.845 0.00 0.00 -0.313 N ATOM 5 H LIG 1 -3.498 -2.847 3.240 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.296 -1.488 1.750 0.00 0.00 +0.243 C ATOM 7 O LIG 1 -2.743 -0.492 1.293 0.00 0.00 -0.273 OA BRANCH 6 8 ATOM 8 C LIG 1 -4.546 -2.134 1.125 0.00 0.00 +0.217 C ATOM 9 O LIG 1 -5.324 -2.756 2.163 0.00 0.00 -0.365 OA ATOM 10 C LIG 1 -6.714 -2.881 1.842 0.00 0.00 +0.176 C ATOM 11 C LIG 1 -6.997 -2.834 0.339 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -6.661 -1.497 -0.179 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -5.314 -1.085 0.283 0.00 0.00 +0.125 C BRANCH 12 14 ATOM 14 C LIG 1 -6.853 -1.423 -1.641 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -6.747 -0.003 -2.294 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -7.829 0.918 -1.811 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -8.396 1.694 -2.922 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -8.953 0.761 -4.042 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -9.377 1.585 -5.261 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -8.049 -0.336 -4.452 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -7.968 -0.373 -5.466 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -6.723 -0.168 -3.851 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -7.346 1.742 -0.683 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -8.233 2.930 -0.304 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -9.159 2.803 0.710 0.00 0.00 -0.268 N ATOM 26 C LIG 1 -9.798 1.716 1.255 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -10.508 2.072 2.335 0.00 0.00 +0.048 A ATOM 28 N LIG 1 -11.244 1.168 3.045 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -11.724 1.435 3.896 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 -11.330 -0.159 2.688 0.00 0.00 +0.253 A ATOM 31 C LIG 1 -10.667 -0.536 1.392 0.00 0.00 +0.023 A ATOM 32 O LIG 1 -11.922 -0.976 3.384 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 -10.395 3.536 2.654 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -9.552 3.762 3.917 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -11.755 4.227 2.784 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -9.897 0.373 0.759 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -9.646 4.022 1.384 0.00 0.00 +0.126 C ATOM 38 O LIG 1 -8.034 4.027 -0.843 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 -10.925 -1.913 0.859 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -12.214 -2.001 0.071 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -12.216 -1.761 -1.314 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -13.410 -1.815 -2.037 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -14.599 -2.102 -1.378 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -15.745 -2.144 -2.074 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -14.619 -2.337 -0.010 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -13.427 -2.289 0.715 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 C LIG 1 1.153 -4.170 2.794 0.00 0.00 +0.019 C BRANCH 47 48 ATOM 48 C LIG 1 1.930 -4.473 1.513 0.00 0.00 +0.104 C BRANCH 48 50 ATOM 49 C LIG 1 2.933 -2.978 -0.192 0.00 0.00 +0.243 C ATOM 50 N LIG 1 2.778 -3.359 1.131 0.00 0.00 -0.313 N ATOM 51 H LIG 1 3.443 -3.023 1.817 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 2.338 -3.524 -1.117 0.00 0.00 -0.273 OA BRANCH 49 55 ATOM 53 N LIG 1 3.954 0.726 -0.219 0.00 0.00 -0.296 NA ATOM 54 C LIG 1 3.375 -0.536 0.295 0.00 0.00 +0.125 C ATOM 55 C LIG 1 3.925 -1.813 -0.396 0.00 0.00 +0.217 C ATOM 56 O LIG 1 4.266 -1.593 -1.773 0.00 0.00 -0.365 OA ATOM 57 C LIG 1 3.447 -0.579 -2.362 0.00 0.00 +0.176 C ATOM 58 C LIG 1 3.690 0.788 -1.681 0.00 0.00 +0.112 C BRANCH 53 59 ATOM 59 C LIG 1 5.407 0.783 0.054 0.00 0.00 +0.104 C BRANCH 59 65 ATOM 60 C LIG 1 8.033 4.544 2.869 0.00 0.00 +0.025 C ATOM 61 C LIG 1 7.733 3.199 2.209 0.00 0.00 +0.065 C ATOM 62 N LIG 1 6.333 2.811 2.496 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 6.340 1.809 2.678 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 5.495 3.023 1.302 0.00 0.00 +0.101 C ATOM 65 C LIG 1 5.987 2.231 0.045 0.00 0.00 +0.085 C ATOM 66 N LIG 1 7.478 2.130 -0.051 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 8.115 3.231 0.702 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 7.895 2.151 -1.477 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 9.388 1.831 -1.645 0.00 0.00 +0.234 C ATOM 70 N LIG 1 9.768 0.506 -1.466 0.00 0.00 -0.268 N ATOM 71 C LIG 1 11.041 -0.005 -1.573 0.00 0.00 +0.057 A ATOM 72 C LIG 1 11.066 -1.321 -1.336 0.00 0.00 +0.048 A ATOM 73 N LIG 1 12.226 -2.039 -1.396 0.00 0.00 -0.324 N ATOM 74 H LIG 1 12.235 -3.036 -1.226 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 13.443 -1.467 -1.698 0.00 0.00 +0.253 A ATOM 76 C LIG 1 13.434 0.019 -1.938 0.00 0.00 +0.023 A ATOM 77 O LIG 1 14.463 -2.143 -1.779 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 9.715 -1.887 -1.015 0.00 0.00 +0.023 C ATOM 79 C LIG 1 9.271 -2.925 -2.048 0.00 0.00 +0.019 C ATOM 80 C LIG 1 9.664 -2.476 0.398 0.00 0.00 +0.019 C ATOM 81 C LIG 1 12.260 0.684 -1.891 0.00 0.00 +0.034 A ATOM 82 C LIG 1 8.850 -0.601 -1.109 0.00 0.00 +0.126 C ATOM 83 O LIG 1 10.164 2.744 -1.943 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 14.745 0.673 -2.269 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 15.547 1.049 -1.043 0.00 0.00 -0.043 A ATOM 86 C LIG 1 16.506 0.165 -0.521 0.00 0.00 +0.007 A ATOM 87 C LIG 1 17.237 0.506 0.619 0.00 0.00 +0.038 A ATOM 88 C LIG 1 17.010 1.728 1.238 0.00 0.00 +0.123 A ATOM 89 F LIG 1 17.716 2.056 2.330 0.00 0.00 -0.205 F ATOM 90 C LIG 1 16.059 2.614 0.745 0.00 0.00 +0.038 A ATOM 91 C LIG 1 15.325 2.274 -0.393 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 53 59 ENDBRANCH 49 55 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20