REMARK Name = BDB042274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.805 -0.404 1.709 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.125 -0.806 0.560 0.00 0.00 +0.167 A ATOM 3 F LIG 1 -0.736 -0.721 -0.632 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.171 -1.313 0.627 0.00 0.00 +0.167 A ATOM 5 F LIG 1 1.749 -1.747 -0.503 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.848 -1.405 1.847 0.00 0.00 +0.054 A ATOM 7 C LIG 1 1.169 -0.999 2.996 0.00 0.00 +0.167 A ATOM 8 F LIG 1 1.767 -1.102 4.191 0.00 0.00 -0.202 F ATOM 9 C LIG 1 -0.136 -0.511 2.929 0.00 0.00 +0.167 A ATOM 10 F LIG 1 -0.745 -0.130 4.060 0.00 0.00 -0.202 F ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.218 -2.002 1.953 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 O LIG 1 4.073 -1.519 0.924 0.00 0.00 -0.372 OA BRANCH 12 13 ATOM 13 C LIG 1 4.866 -0.388 1.315 0.00 0.00 +0.193 C BRANCH 13 14 ATOM 14 C LIG 1 5.605 0.131 0.072 0.00 0.00 +0.158 C ATOM 15 O LIG 1 4.707 0.983 -0.672 0.00 0.00 -0.372 OA ATOM 16 C LIG 1 5.386 1.892 -1.559 0.00 0.00 +0.175 C ATOM 17 C LIG 1 6.806 1.430 -1.933 0.00 0.00 +0.112 C ATOM 18 N LIG 1 7.660 1.345 -0.739 0.00 0.00 -0.296 NA ATOM 19 C LIG 1 6.904 0.881 0.447 0.00 0.00 +0.118 C BRANCH 18 20 ATOM 20 C LIG 1 8.964 0.686 -0.940 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C LIG 1 9.003 -0.875 -1.095 0.00 0.00 +0.085 C ATOM 22 N LIG 1 10.249 -1.488 -0.504 0.00 0.00 -0.287 NA ATOM 23 C LIG 1 10.311 -2.903 -0.947 0.00 0.00 +0.103 C ATOM 24 C LIG 1 10.536 -3.004 -2.478 0.00 0.00 +0.065 C ATOM 25 C LIG 1 9.931 -4.290 -3.046 0.00 0.00 +0.025 C ATOM 26 N LIG 1 10.050 -1.823 -3.228 0.00 0.00 -0.311 NA ATOM 27 H LIG 1 10.767 -1.103 -3.110 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 8.828 -1.284 -2.600 0.00 0.00 +0.101 C BRANCH 22 29 ATOM 29 C LIG 1 10.247 -1.378 0.977 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 C LIG 1 11.391 -2.130 1.661 0.00 0.00 +0.234 C ATOM 31 N LIG 1 12.721 -1.800 1.464 0.00 0.00 -0.268 N ATOM 32 C LIG 1 13.377 -0.857 0.710 0.00 0.00 +0.057 A ATOM 33 C LIG 1 14.708 -1.010 0.792 0.00 0.00 +0.048 A ATOM 34 N LIG 1 15.577 -0.210 0.103 0.00 0.00 -0.324 N ATOM 35 H LIG 1 16.579 -0.343 0.174 0.00 0.00 +0.169 HD ATOM 36 C LIG 1 15.158 0.799 -0.735 0.00 0.00 +0.253 A ATOM 37 C LIG 1 13.673 1.012 -0.815 0.00 0.00 +0.023 A ATOM 38 O LIG 1 15.955 1.478 -1.370 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 15.122 -2.148 1.675 0.00 0.00 +0.023 C ATOM 40 C LIG 1 15.827 -3.251 0.882 0.00 0.00 +0.019 C ATOM 41 C LIG 1 15.993 -1.683 2.846 0.00 0.00 +0.019 C ATOM 42 C LIG 1 12.855 0.203 -0.108 0.00 0.00 +0.034 A ATOM 43 C LIG 1 13.733 -2.622 2.165 0.00 0.00 +0.126 C ATOM 44 O LIG 1 11.087 -3.059 2.429 0.00 0.00 -0.274 OA BRANCH 37 45 ATOM 45 C LIG 1 13.178 2.093 -1.734 0.00 0.00 +0.075 C BRANCH 45 46 ATOM 46 C LIG 1 13.067 3.441 -1.057 0.00 0.00 -0.043 A ATOM 47 C LIG 1 11.865 3.839 -0.448 0.00 0.00 +0.007 A ATOM 48 C LIG 1 11.774 5.077 0.184 0.00 0.00 +0.038 A ATOM 49 C LIG 1 12.877 5.917 0.204 0.00 0.00 +0.123 A ATOM 50 F LIG 1 12.789 7.106 0.817 0.00 0.00 -0.205 F ATOM 51 C LIG 1 14.070 5.549 -0.401 0.00 0.00 +0.038 A ATOM 52 C LIG 1 14.170 4.305 -1.024 0.00 0.00 +0.007 A ENDBRANCH 45 46 ENDBRANCH 37 45 ENDBRANCH 29 30 ENDBRANCH 22 29 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 6 11 BRANCH 1 53 ATOM 53 C LIG 1 -2.225 0.069 1.640 0.00 0.00 +0.201 C BRANCH 53 54 ATOM 54 O LIG 1 -3.115 -0.977 2.030 0.00 0.00 -0.372 OA BRANCH 54 55 ATOM 55 C LIG 1 -3.561 -1.798 0.948 0.00 0.00 +0.193 C BRANCH 55 58 ATOM 56 N LIG 1 -7.160 -0.441 0.404 0.00 0.00 -0.296 NA ATOM 57 C LIG 1 -6.000 -1.081 1.085 0.00 0.00 +0.118 C ATOM 58 C LIG 1 -4.749 -1.189 0.186 0.00 0.00 +0.158 C ATOM 59 O LIG 1 -4.990 -1.993 -0.983 0.00 0.00 -0.372 OA ATOM 60 C LIG 1 -6.360 -1.993 -1.396 0.00 0.00 +0.175 C ATOM 61 C LIG 1 -7.092 -0.688 -1.050 0.00 0.00 +0.112 C BRANCH 56 62 ATOM 62 C LIG 1 -7.249 0.990 0.761 0.00 0.00 +0.104 C BRANCH 62 68 ATOM 63 C LIG 1 -10.261 4.723 0.020 0.00 0.00 +0.025 C ATOM 64 C LIG 1 -10.833 3.308 -0.147 0.00 0.00 +0.065 C ATOM 65 N LIG 1 -10.195 2.644 -1.300 0.00 0.00 -0.311 NA ATOM 66 H LIG 1 -10.763 1.841 -1.558 0.00 0.00 +0.122 HD ATOM 67 C LIG 1 -8.842 2.138 -0.986 0.00 0.00 +0.101 C ATOM 68 C LIG 1 -8.558 1.816 0.509 0.00 0.00 +0.085 C ATOM 69 N LIG 1 -9.762 1.424 1.282 0.00 0.00 -0.287 NA ATOM 70 C LIG 1 -10.791 2.481 1.178 0.00 0.00 +0.103 C BRANCH 69 71 ATOM 71 C LIG 1 -10.274 0.074 0.986 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.332 -0.382 2.014 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.538 -0.923 1.596 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -13.233 -0.902 0.413 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -14.261 -1.758 0.442 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -15.072 -1.952 -0.640 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.807 -2.648 -0.624 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -14.899 -1.282 -1.830 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -13.842 -0.213 -1.832 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -15.579 -1.535 -2.815 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -14.379 -2.487 1.747 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -13.997 -3.962 1.586 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -15.764 -2.352 2.383 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -13.058 -0.068 -0.743 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -13.311 -1.722 2.571 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -11.066 -0.354 3.225 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -13.719 0.636 -3.068 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -14.571 1.889 -3.024 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -13.990 3.135 -2.735 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -14.781 4.287 -2.676 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -16.148 4.192 -2.904 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -16.905 5.294 -2.844 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -16.740 2.968 -3.192 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -15.954 1.817 -3.251 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 55 58 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 20