REMARK Name = BDB042263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.203 -1.845 -0.759 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.386 -0.760 -1.112 0.00 0.00 +0.209 A ATOM 3 F LIG 1 -0.596 0.439 -0.549 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.619 -0.904 -2.067 0.00 0.00 +0.194 A ATOM 5 C LIG 1 0.796 -2.147 -2.672 0.00 0.00 +0.168 A ATOM 6 F LIG 1 1.722 -2.314 -3.623 0.00 0.00 -0.202 F ATOM 7 C LIG 1 0.031 -3.246 -2.296 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -0.970 -3.098 -1.335 0.00 0.00 +0.051 A ENDROOT BRANCH 4 9 ATOM 9 O LIG 1 1.353 0.163 -2.509 0.00 0.00 -0.484 OA BRANCH 9 10 ATOM 10 C LIG 1 2.402 0.543 -1.599 0.00 0.00 +0.262 C BRANCH 10 11 ATOM 11 C LIG 1 3.624 -0.381 -1.709 0.00 0.00 +0.170 C ATOM 12 O LIG 1 4.077 -0.429 -3.072 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 5.095 -1.429 -3.244 0.00 0.00 +0.175 C ATOM 14 C LIG 1 5.891 -1.724 -1.958 0.00 0.00 +0.112 C ATOM 15 N LIG 1 6.100 -0.533 -1.113 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 4.792 0.100 -0.807 0.00 0.00 +0.119 C BRANCH 15 17 ATOM 17 C LIG 1 7.017 0.407 -1.801 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 8.064 1.175 -0.930 0.00 0.00 +0.085 C ATOM 19 N LIG 1 8.948 0.214 -0.213 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 8.436 -0.106 1.129 0.00 0.00 +0.103 C ATOM 21 C LIG 1 7.889 1.059 1.996 0.00 0.00 +0.065 C ATOM 22 C LIG 1 8.999 1.899 2.637 0.00 0.00 +0.025 C ATOM 23 N LIG 1 6.928 1.900 1.267 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 6.685 2.723 1.811 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 7.451 2.300 -0.044 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 10.377 0.566 -0.242 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 11.008 0.337 -1.631 0.00 0.00 +0.234 C ATOM 28 N LIG 1 12.393 0.267 -1.741 0.00 0.00 -0.268 N ATOM 29 C LIG 1 13.436 0.449 -0.863 0.00 0.00 +0.057 A ATOM 30 C LIG 1 14.609 0.192 -1.458 0.00 0.00 +0.048 A ATOM 31 N LIG 1 15.798 0.287 -0.793 0.00 0.00 -0.324 N ATOM 32 H LIG 1 16.674 0.096 -1.264 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 15.886 0.652 0.529 0.00 0.00 +0.253 A ATOM 34 C LIG 1 14.585 0.937 1.222 0.00 0.00 +0.023 A ATOM 35 O LIG 1 16.970 0.761 1.093 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 14.475 -0.211 -2.897 0.00 0.00 +0.023 C ATOM 37 C LIG 1 15.221 0.744 -3.837 0.00 0.00 +0.019 C ATOM 38 C LIG 1 14.930 -1.656 -3.124 0.00 0.00 +0.019 C ATOM 39 C LIG 1 13.434 0.869 0.514 0.00 0.00 +0.034 A ATOM 40 C LIG 1 12.944 -0.084 -3.068 0.00 0.00 +0.126 C ATOM 41 O LIG 1 10.316 0.219 -2.650 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 14.655 1.344 2.667 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 14.624 0.164 3.617 0.00 0.00 -0.043 A ATOM 44 C LIG 1 15.806 -0.517 3.942 0.00 0.00 +0.007 A ATOM 45 C LIG 1 15.777 -1.617 4.802 0.00 0.00 +0.038 A ATOM 46 C LIG 1 14.567 -2.033 5.340 0.00 0.00 +0.123 A ATOM 47 F LIG 1 14.543 -3.085 6.171 0.00 0.00 -0.205 F ATOM 48 C LIG 1 13.382 -1.375 5.032 0.00 0.00 +0.038 A ATOM 49 C LIG 1 13.410 -0.282 4.164 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 1 50 ATOM 50 O LIG 1 -2.200 -1.596 0.153 0.00 0.00 -0.486 OA BRANCH 50 51 ATOM 51 C LIG 1 -3.365 -2.416 0.014 0.00 0.00 +0.262 C BRANCH 51 54 ATOM 52 N LIG 1 -6.069 0.252 0.821 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.782 -0.295 0.312 0.00 0.00 +0.119 C ATOM 54 C LIG 1 -4.586 -1.778 0.692 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -4.498 -1.956 2.121 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -5.240 -0.964 2.848 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -6.460 -0.439 2.069 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -7.118 0.181 -0.223 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -10.501 3.568 -1.410 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -9.151 2.926 -1.760 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -8.149 3.176 -0.711 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -8.175 4.154 -0.432 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -8.368 2.322 0.466 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -8.507 0.805 0.144 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -9.587 0.609 -0.872 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -9.313 1.414 -2.080 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -9.855 -0.810 -1.170 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -11.006 -1.009 -2.156 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -12.306 -0.645 -1.855 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.921 -0.101 -0.751 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -14.205 0.183 -1.011 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -15.019 0.778 -0.090 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -15.977 1.013 -0.316 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.587 1.147 1.162 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.169 0.794 1.496 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.325 1.738 1.944 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -14.623 -0.167 -2.408 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -14.967 1.088 -3.214 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -15.782 -1.165 -2.445 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.400 0.202 0.555 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -13.315 -0.809 -2.925 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.743 -1.503 -3.262 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -12.665 1.185 2.854 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -12.927 0.143 3.918 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -11.958 -0.828 4.221 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -12.210 -1.793 5.201 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -13.432 -1.796 5.865 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -13.675 -2.730 6.797 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -14.403 -0.849 5.575 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -14.152 0.124 4.605 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 18