REMARK Name = BDB042205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.674 -1.264 0.372 0.00 0.00 +0.037 A ATOM 2 C LIG 1 1.095 -0.341 1.254 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.076 0.326 0.888 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -0.677 0.035 -0.340 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.104 -0.885 -1.224 0.00 0.00 +0.014 A ATOM 6 C LIG 1 1.071 -1.543 -0.862 0.00 0.00 +0.014 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 6.553 -0.445 0.064 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 5.715 0.546 0.783 0.00 0.00 +0.071 C ATOM 9 C LIG 1 6.387 0.928 2.111 0.00 0.00 +0.026 C ATOM 10 C LIG 1 4.228 0.131 0.962 0.00 0.00 +0.126 C ATOM 11 N LIG 1 4.022 -1.308 1.164 0.00 0.00 -0.295 N ATOM 12 C LIG 1 2.900 -2.010 0.738 0.00 0.00 +0.247 C ATOM 13 O LIG 1 2.864 -3.233 0.634 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 5.206 -2.057 1.559 0.00 0.00 +0.123 C ATOM 15 C LIG 1 6.360 -1.833 0.564 0.00 0.00 +0.103 C BRANCH 7 16 ATOM 16 C LIG 1 6.325 -0.362 -1.401 0.00 0.00 +0.105 C BRANCH 16 22 ATOM 17 C LIG 1 9.579 -3.279 -3.758 0.00 0.00 +0.025 C ATOM 18 C LIG 1 9.130 -1.938 -4.347 0.00 0.00 +0.065 C ATOM 19 N LIG 1 7.684 -1.960 -4.652 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 7.334 -2.911 -4.546 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 6.916 -1.064 -3.771 0.00 0.00 +0.101 C ATOM 22 C LIG 1 7.408 -1.065 -2.293 0.00 0.00 +0.085 C ATOM 23 N LIG 1 8.833 -0.637 -2.158 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 9.560 -0.751 -3.448 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 9.036 0.715 -1.595 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.519 0.973 -1.278 0.00 0.00 +0.234 C ATOM 27 N LIG 1 11.048 0.293 -0.187 0.00 0.00 -0.268 N ATOM 28 C LIG 1 12.343 0.346 0.269 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.521 -0.426 1.346 0.00 0.00 +0.048 A ATOM 30 N LIG 1 13.736 -0.533 1.960 0.00 0.00 -0.324 N ATOM 31 H LIG 1 13.865 -1.129 2.768 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.856 0.138 1.520 0.00 0.00 +0.253 A ATOM 33 C LIG 1 14.664 1.031 0.323 0.00 0.00 +0.023 A ATOM 34 O LIG 1 15.944 -0.006 2.067 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 11.270 -1.139 1.770 0.00 0.00 +0.023 C ATOM 36 C LIG 1 11.428 -2.662 1.710 0.00 0.00 +0.019 C ATOM 37 C LIG 1 10.811 -0.704 3.164 0.00 0.00 +0.019 C ATOM 38 C LIG 1 13.450 1.091 -0.265 0.00 0.00 +0.034 A ATOM 39 C LIG 1 10.284 -0.638 0.679 0.00 0.00 +0.126 C ATOM 40 O LIG 1 11.157 1.762 -1.982 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 15.871 1.769 -0.183 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 16.105 3.081 0.534 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.951 3.142 1.653 0.00 0.00 +0.007 A ATOM 44 C LIG 1 17.153 4.349 2.323 0.00 0.00 +0.038 A ATOM 45 C LIG 1 16.506 5.495 1.878 0.00 0.00 +0.123 A ATOM 46 F LIG 1 16.700 6.655 2.520 0.00 0.00 -0.205 F ATOM 47 C LIG 1 15.656 5.456 0.779 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.453 4.249 0.108 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 4 49 ATOM 49 C LIG 1 -1.938 0.715 -0.698 0.00 0.00 +0.247 C ATOM 50 N LIG 1 -3.096 -0.049 -0.739 0.00 0.00 -0.295 N ATOM 51 C LIG 1 -3.184 -1.443 -0.280 0.00 0.00 +0.126 C ATOM 52 C LIG 1 -4.639 -1.942 -0.021 0.00 0.00 +0.071 C ATOM 53 C LIG 1 -4.536 -3.296 0.688 0.00 0.00 +0.026 C ATOM 54 N LIG 1 -5.388 -0.915 0.718 0.00 0.00 -0.295 NA ATOM 55 C LIG 1 -5.391 0.411 0.082 0.00 0.00 +0.103 C ATOM 56 C LIG 1 -4.365 0.586 -1.057 0.00 0.00 +0.123 C ATOM 57 O LIG 1 -1.889 1.921 -0.920 0.00 0.00 -0.270 OA BRANCH 54 58 ATOM 58 C LIG 1 -6.613 -1.268 1.440 0.00 0.00 +0.105 C BRANCH 58 59 ATOM 59 C LIG 1 -7.997 -1.283 0.715 0.00 0.00 +0.085 C ATOM 60 N LIG 1 -9.033 -1.496 1.765 0.00 0.00 -0.287 NA ATOM 61 C LIG 1 -9.842 -2.704 1.567 0.00 0.00 +0.103 C ATOM 62 C LIG 1 -8.963 -3.924 1.171 0.00 0.00 +0.065 C ATOM 63 C LIG 1 -9.826 -5.176 1.013 0.00 0.00 +0.025 C ATOM 64 N LIG 1 -8.145 -3.726 -0.044 0.00 0.00 -0.311 NA ATOM 65 H LIG 1 -8.526 -4.263 -0.821 0.00 0.00 +0.122 HD ATOM 66 C LIG 1 -8.096 -2.312 -0.442 0.00 0.00 +0.101 C BRANCH 60 67 ATOM 67 C LIG 1 -9.811 -0.292 2.100 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -10.709 0.258 0.969 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.414 1.415 1.297 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.345 2.060 0.517 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.801 3.170 1.107 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.740 3.965 0.516 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.063 4.814 0.962 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -14.293 3.677 -0.713 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.816 2.411 -1.371 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -15.117 4.421 -1.232 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -12.172 3.424 2.445 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -11.334 4.706 2.436 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -13.208 3.463 3.572 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.861 1.673 -0.767 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -11.264 2.169 2.565 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.788 -0.292 -0.132 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -14.418 2.057 -2.700 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -15.687 1.242 -2.570 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.632 -0.161 -2.507 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -16.802 -0.908 -2.361 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.025 -0.255 -2.270 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -19.147 -0.973 -2.121 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -18.102 1.131 -2.322 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -16.933 1.880 -2.470 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 60 67 ENDBRANCH 58 59 ENDBRANCH 54 58 ENDBRANCH 4 49 TORSDOF 14