REMARK Name = BDB042222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.197 0.237 -1.096 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.306 -0.648 0.152 0.00 0.00 +0.010 C BRANCH 2 3 ATOM 3 C LIG 1 -1.756 -0.783 0.622 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 -2.584 -1.764 -0.199 0.00 0.00 +0.216 C ATOM 5 N LIG 1 -3.959 -1.716 -0.011 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -4.646 -0.711 0.803 0.00 0.00 +0.126 C ATOM 7 C LIG 1 -6.115 -1.083 1.125 0.00 0.00 +0.071 C ATOM 8 C LIG 1 -6.745 0.067 1.919 0.00 0.00 +0.026 C ATOM 9 N LIG 1 -6.932 -1.367 -0.082 0.00 0.00 -0.295 NA ATOM 10 C LIG 1 -6.136 -1.962 -1.179 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -4.822 -2.635 -0.752 0.00 0.00 +0.123 C ATOM 12 O LIG 1 -2.055 -2.583 -0.949 0.00 0.00 -0.276 OA BRANCH 9 13 ATOM 13 C LIG 1 -8.152 -2.143 0.230 0.00 0.00 +0.105 C BRANCH 13 14 ATOM 14 C LIG 1 -9.452 -1.427 -0.260 0.00 0.00 +0.085 C ATOM 15 N LIG 1 -10.711 -2.042 0.220 0.00 0.00 -0.287 NA ATOM 16 C LIG 1 -10.966 -3.361 -0.389 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -10.438 -3.514 -1.847 0.00 0.00 +0.065 C ATOM 18 C LIG 1 -11.300 -4.501 -2.633 0.00 0.00 +0.025 C ATOM 19 N LIG 1 -10.376 -2.233 -2.549 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 -10.035 -2.345 -3.502 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -9.526 -1.270 -1.821 0.00 0.00 +0.101 C BRANCH 15 22 ATOM 22 C LIG 1 -10.957 -2.053 1.669 0.00 0.00 +0.181 C BRANCH 22 23 ATOM 23 C LIG 1 -10.749 -0.707 2.367 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -11.274 0.470 1.868 0.00 0.00 -0.268 N ATOM 25 C LIG 1 -12.224 0.763 0.917 0.00 0.00 +0.057 A ATOM 26 C LIG 1 -13.165 -0.131 0.313 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -14.065 0.315 -0.582 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -14.060 1.762 -0.977 0.00 0.00 +0.255 A ATOM 29 N LIG 1 -13.143 2.592 -0.313 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -13.200 4.009 -0.625 0.00 0.00 +0.152 C ATOM 31 O LIG 1 -14.843 2.163 -1.837 0.00 0.00 -0.267 OA ATOM 32 C LIG 1 -12.255 2.077 0.624 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -11.197 2.834 1.408 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -9.987 3.206 0.536 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -11.694 4.051 2.195 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -10.767 1.734 2.412 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -10.064 -0.693 3.403 0.00 0.00 -0.274 OA BRANCH 27 38 ATOM 38 C LIG 1 -15.077 -0.580 -1.241 0.00 0.00 +0.075 C BRANCH 38 39 ATOM 39 C LIG 1 -16.435 -0.536 -0.570 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -16.716 -1.364 0.529 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -17.962 -1.303 1.157 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -18.924 -0.413 0.692 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -20.118 -0.355 1.297 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -18.665 0.417 -0.391 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -17.421 0.356 -1.021 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 1.252 0.564 -1.464 0.00 0.00 +0.096 C BRANCH 46 52 ATOM 47 N LIG 1 5.875 1.157 0.008 0.00 0.00 -0.295 NA ATOM 48 C LIG 1 5.139 0.435 -1.083 0.00 0.00 +0.071 C ATOM 49 C LIG 1 6.094 -0.066 -2.179 0.00 0.00 +0.026 C ATOM 50 C LIG 1 4.079 1.333 -1.794 0.00 0.00 +0.126 C ATOM 51 N LIG 1 3.194 1.978 -0.828 0.00 0.00 -0.299 N ATOM 52 C LIG 1 1.899 1.579 -0.529 0.00 0.00 +0.216 C ATOM 53 O LIG 1 1.294 2.029 0.445 0.00 0.00 -0.276 OA ATOM 54 C LIG 1 3.928 2.765 0.153 0.00 0.00 +0.123 C ATOM 55 C LIG 1 4.909 1.851 0.907 0.00 0.00 +0.103 C BRANCH 47 56 ATOM 56 C LIG 1 6.731 0.231 0.797 0.00 0.00 +0.105 C BRANCH 56 62 ATOM 57 C LIG 1 10.883 0.854 4.365 0.00 0.00 +0.025 C ATOM 58 C LIG 1 9.421 0.815 3.917 0.00 0.00 +0.065 C ATOM 59 N LIG 1 9.097 2.085 3.234 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 9.864 2.342 2.616 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 7.893 1.892 2.405 0.00 0.00 +0.101 C ATOM 62 C LIG 1 8.086 0.849 1.265 0.00 0.00 +0.085 C ATOM 63 N LIG 1 9.022 -0.264 1.611 0.00 0.00 -0.289 NA ATOM 64 C LIG 1 9.106 -0.455 3.071 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 10.328 -0.099 0.948 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 11.241 -1.322 1.113 0.00 0.00 +0.155 C ATOM 67 O LIG 1 10.800 -2.473 1.153 0.00 0.00 -0.295 OA BRANCH 66 68 ATOM 68 C LIG 1 12.743 -1.023 1.206 0.00 0.00 +0.089 C ATOM 69 C LIG 1 13.369 -0.704 -0.112 0.00 0.00 -0.017 A ATOM 70 C LIG 1 13.197 0.524 -0.829 0.00 0.00 +0.015 A ATOM 71 C LIG 1 13.846 0.733 -1.987 0.00 0.00 +0.022 A ATOM 72 C LIG 1 14.751 -0.340 -2.527 0.00 0.00 +0.255 A ATOM 73 N LIG 1 14.866 -1.515 -1.763 0.00 0.00 -0.314 N ATOM 74 C LIG 1 15.776 -2.531 -2.262 0.00 0.00 +0.152 C ATOM 75 O LIG 1 15.343 -0.154 -3.589 0.00 0.00 -0.267 OA ATOM 76 C LIG 1 14.185 -1.667 -0.563 0.00 0.00 +0.031 A ATOM 77 C LIG 1 14.220 -2.856 0.381 0.00 0.00 +0.007 C ATOM 78 C LIG 1 15.612 -3.378 0.767 0.00 0.00 +0.017 C ATOM 79 C LIG 1 13.355 -4.016 -0.140 0.00 0.00 +0.017 C ATOM 80 C LIG 1 13.576 -2.231 1.658 0.00 0.00 +0.028 C BRANCH 71 81 ATOM 81 C LIG 1 13.683 1.981 -2.810 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 14.656 3.077 -2.438 0.00 0.00 -0.043 A ATOM 83 C LIG 1 15.947 3.100 -2.989 0.00 0.00 +0.007 A ATOM 84 C LIG 1 16.849 4.105 -2.636 0.00 0.00 +0.038 A ATOM 85 C LIG 1 16.462 5.087 -1.733 0.00 0.00 +0.123 A ATOM 86 F LIG 1 17.326 6.055 -1.397 0.00 0.00 -0.205 F ATOM 87 C LIG 1 15.190 5.082 -1.173 0.00 0.00 +0.038 A ATOM 88 C LIG 1 14.286 4.077 -1.523 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 71 81 ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 47 56 ENDBRANCH 46 52 ENDBRANCH 1 46 TORSDOF 18