REMARK Name = BDB042305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.192 1.071 -1.740 0.00 0.00 -0.060 C ATOM 2 C LIG 1 1.159 1.684 -1.779 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -0.165 2.472 -1.872 0.00 0.00 -0.012 C ATOM 4 C LIG 1 -1.209 3.055 -1.974 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 -2.483 3.760 -2.146 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 -3.386 2.941 -2.882 0.00 0.00 -0.365 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.323 2.246 -2.045 0.00 0.00 +0.194 C BRANCH 7 8 ATOM 8 C LIG 1 -4.904 1.051 -2.821 0.00 0.00 +0.158 C ATOM 9 O LIG 1 -3.921 -0.016 -2.781 0.00 0.00 -0.372 OA ATOM 10 C LIG 1 -4.493 -1.304 -2.521 0.00 0.00 +0.175 C ATOM 11 C LIG 1 -5.817 -1.542 -3.262 0.00 0.00 +0.112 C ATOM 12 N LIG 1 -6.817 -0.488 -3.044 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 -6.287 0.630 -2.259 0.00 0.00 +0.118 C BRANCH 12 14 ATOM 14 C LIG 1 -8.175 -0.937 -2.737 0.00 0.00 +0.104 C BRANCH 14 15 ATOM 15 C LIG 1 -8.658 -1.315 -1.295 0.00 0.00 +0.085 C ATOM 16 N LIG 1 -8.673 -0.152 -0.367 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 -8.405 -0.557 1.020 0.00 0.00 +0.103 C ATOM 18 C LIG 1 -7.029 -1.278 1.145 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -6.878 -1.879 2.545 0.00 0.00 +0.025 C ATOM 20 N LIG 1 -6.753 -2.298 0.109 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 -6.420 -3.161 0.531 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 -7.935 -2.570 -0.714 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 -9.851 0.725 -0.515 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 -11.232 0.063 -0.274 0.00 0.00 +0.234 C ATOM 25 N LIG 1 -12.324 0.761 -0.799 0.00 0.00 -0.268 N ATOM 26 C LIG 1 -13.653 0.396 -0.739 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -14.195 -0.781 -0.129 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -15.519 -1.026 -0.149 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -16.430 -0.083 -0.880 0.00 0.00 +0.255 A ATOM 30 N LIG 1 -15.837 1.071 -1.428 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -16.707 1.941 -2.201 0.00 0.00 +0.152 C ATOM 32 O LIG 1 -17.627 -0.342 -0.996 0.00 0.00 -0.267 OA ATOM 33 C LIG 1 -14.463 1.283 -1.345 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -13.681 2.473 -1.872 0.00 0.00 +0.023 C ATOM 35 C LIG 1 -13.941 3.750 -1.058 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -13.824 2.739 -3.374 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.224 2.000 -1.585 0.00 0.00 +0.126 C ATOM 38 O LIG 1 -11.342 -0.987 0.365 0.00 0.00 -0.274 OA BRANCH 28 39 ATOM 39 C LIG 1 -16.141 -2.250 0.460 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 -16.650 -2.020 1.866 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -17.999 -1.701 2.088 0.00 0.00 +0.007 A ATOM 42 C LIG 1 -18.470 -1.502 3.385 0.00 0.00 +0.038 A ATOM 43 C LIG 1 -17.595 -1.606 4.458 0.00 0.00 +0.123 A ATOM 44 F LIG 1 -18.053 -1.418 5.702 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -16.254 -1.909 4.258 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -15.779 -2.114 2.963 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 28 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 47 ATOM 47 C LIG 1 3.442 0.307 -1.753 0.00 0.00 +0.249 C BRANCH 47 48 ATOM 48 O LIG 1 4.158 0.450 -0.526 0.00 0.00 -0.365 OA BRANCH 48 49 ATOM 49 C LIG 1 4.920 1.666 -0.465 0.00 0.00 +0.194 C BRANCH 49 52 ATOM 50 N LIG 1 7.121 0.300 2.420 0.00 0.00 -0.296 NA ATOM 51 C LIG 1 6.641 0.507 1.037 0.00 0.00 +0.118 C ATOM 52 C LIG 1 5.721 1.742 0.850 0.00 0.00 +0.158 C ATOM 53 O LIG 1 4.829 1.966 1.955 0.00 0.00 -0.372 OA ATOM 54 C LIG 1 4.623 0.777 2.726 0.00 0.00 +0.175 C ATOM 55 C LIG 1 5.952 0.289 3.341 0.00 0.00 +0.112 C BRANCH 50 56 ATOM 56 C LIG 1 8.122 1.294 2.859 0.00 0.00 +0.104 C BRANCH 56 62 ATOM 57 C LIG 1 12.228 0.620 5.418 0.00 0.00 +0.025 C ATOM 58 C LIG 1 11.084 0.950 4.462 0.00 0.00 +0.065 C ATOM 59 N LIG 1 11.438 2.134 3.664 0.00 0.00 -0.311 NA ATOM 60 H LIG 1 11.639 2.929 4.264 0.00 0.00 +0.122 HD ATOM 61 C LIG 1 10.380 2.475 2.700 0.00 0.00 +0.101 C ATOM 62 C LIG 1 9.519 1.287 2.141 0.00 0.00 +0.085 C ATOM 63 N LIG 1 10.323 0.047 2.211 0.00 0.00 -0.287 NA ATOM 64 C LIG 1 10.723 -0.291 3.587 0.00 0.00 +0.103 C BRANCH 63 65 ATOM 65 C LIG 1 9.776 -1.077 1.443 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 C LIG 1 10.739 -2.270 1.323 0.00 0.00 +0.234 C ATOM 67 N LIG 1 11.577 -2.371 0.224 0.00 0.00 -0.268 N ATOM 68 C LIG 1 12.150 -1.440 -0.611 0.00 0.00 +0.057 A ATOM 69 C LIG 1 12.253 -0.031 -0.398 0.00 0.00 +0.034 A ATOM 70 C LIG 1 12.955 0.745 -1.239 0.00 0.00 +0.023 A ATOM 71 C LIG 1 13.569 0.139 -2.466 0.00 0.00 +0.255 A ATOM 72 N LIG 1 13.466 -1.257 -2.592 0.00 0.00 -0.313 N ATOM 73 C LIG 1 14.140 -1.860 -3.727 0.00 0.00 +0.152 C ATOM 74 O LIG 1 14.140 0.857 -3.285 0.00 0.00 -0.267 OA ATOM 75 C LIG 1 12.794 -2.017 -1.641 0.00 0.00 +0.050 A ATOM 76 C LIG 1 12.655 -3.530 -1.590 0.00 0.00 +0.023 C ATOM 77 C LIG 1 11.616 -4.039 -2.604 0.00 0.00 +0.019 C ATOM 78 C LIG 1 13.957 -4.336 -1.698 0.00 0.00 +0.019 C ATOM 79 C LIG 1 12.092 -3.691 -0.150 0.00 0.00 +0.126 C ATOM 80 O LIG 1 10.668 -3.194 2.146 0.00 0.00 -0.274 OA BRANCH 70 81 ATOM 81 C LIG 1 13.198 2.208 -0.989 0.00 0.00 +0.075 C BRANCH 81 82 ATOM 82 C LIG 1 14.451 2.455 -0.176 0.00 0.00 -0.043 A ATOM 83 C LIG 1 15.698 2.594 -0.804 0.00 0.00 +0.007 A ATOM 84 C LIG 1 16.856 2.784 -0.043 0.00 0.00 +0.038 A ATOM 85 C LIG 1 16.768 2.828 1.345 0.00 0.00 +0.123 A ATOM 86 F LIG 1 17.881 3.002 2.072 0.00 0.00 -0.205 F ATOM 87 C LIG 1 15.546 2.685 1.986 0.00 0.00 +0.038 A ATOM 88 C LIG 1 14.390 2.494 1.225 0.00 0.00 +0.007 A ENDBRANCH 81 82 ENDBRANCH 70 81 ENDBRANCH 65 66 ENDBRANCH 63 65 ENDBRANCH 56 62 ENDBRANCH 50 56 ENDBRANCH 49 52 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 21