REMARK Name = BDB042194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.389 -0.559 0.618 0.00 0.00 +0.188 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.156 -0.177 -0.648 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 O LIG 1 1.679 1.145 -0.471 0.00 0.00 -0.368 OA BRANCH 3 4 ATOM 4 C LIG 1 2.154 1.716 -1.680 0.00 0.00 +0.255 C BRANCH 4 5 ATOM 5 C LIG 1 3.367 1.033 -2.326 0.00 0.00 +0.241 C ATOM 6 N LIG 1 4.573 1.065 -1.645 0.00 0.00 -0.297 N ATOM 7 C LIG 1 4.790 1.628 -0.312 0.00 0.00 +0.126 C ATOM 8 C LIG 1 5.760 0.769 0.550 0.00 0.00 +0.071 C ATOM 9 C LIG 1 5.045 -0.512 1.001 0.00 0.00 +0.026 C ATOM 10 N LIG 1 7.024 0.368 -0.121 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 7.049 0.795 -1.536 0.00 0.00 +0.103 C ATOM 12 C LIG 1 5.743 0.466 -2.277 0.00 0.00 +0.123 C ATOM 13 O LIG 1 3.256 0.490 -3.428 0.00 0.00 -0.273 OA BRANCH 10 14 ATOM 14 C LIG 1 8.244 0.825 0.580 0.00 0.00 +0.105 C BRANCH 14 15 ATOM 15 C LIG 1 8.692 0.083 1.893 0.00 0.00 +0.085 C ATOM 16 N LIG 1 8.561 -1.385 1.864 0.00 0.00 -0.287 NA ATOM 17 C LIG 1 8.725 -2.027 3.177 0.00 0.00 +0.103 C ATOM 18 C LIG 1 9.126 -1.125 4.385 0.00 0.00 +0.065 C ATOM 19 C LIG 1 10.646 -0.943 4.500 0.00 0.00 +0.025 C ATOM 20 N LIG 1 8.464 0.191 4.441 0.00 0.00 -0.311 NA ATOM 21 H LIG 1 9.095 0.886 4.838 0.00 0.00 +0.122 HD ATOM 22 C LIG 1 7.953 0.641 3.141 0.00 0.00 +0.101 C BRANCH 16 23 ATOM 23 C LIG 1 9.205 -2.098 0.751 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 10.730 -1.883 0.676 0.00 0.00 +0.234 C ATOM 25 N LIG 1 11.265 -1.638 -0.586 0.00 0.00 -0.268 N ATOM 26 C LIG 1 12.557 -1.250 -0.861 0.00 0.00 +0.057 A ATOM 27 C LIG 1 12.777 -1.154 -2.176 0.00 0.00 +0.048 A ATOM 28 N LIG 1 13.979 -0.738 -2.674 0.00 0.00 -0.324 N ATOM 29 H LIG 1 14.138 -0.671 -3.670 0.00 0.00 +0.169 HD ATOM 30 C LIG 1 15.034 -0.369 -1.867 0.00 0.00 +0.253 A ATOM 31 C LIG 1 14.795 -0.459 -0.385 0.00 0.00 +0.023 A ATOM 32 O LIG 1 16.101 0.008 -2.340 0.00 0.00 -0.268 OA ATOM 33 C LIG 1 11.581 -1.532 -2.998 0.00 0.00 +0.023 C ATOM 34 C LIG 1 11.836 -2.801 -3.818 0.00 0.00 +0.019 C ATOM 35 C LIG 1 11.117 -0.387 -3.903 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.603 -0.907 0.063 0.00 0.00 +0.034 A ATOM 37 C LIG 1 10.544 -1.798 -1.871 0.00 0.00 +0.126 C ATOM 38 O LIG 1 11.422 -1.948 1.694 0.00 0.00 -0.274 OA BRANCH 31 39 ATOM 39 C LIG 1 15.924 -0.072 0.526 0.00 0.00 +0.075 C BRANCH 39 40 ATOM 40 C LIG 1 15.844 1.373 0.969 0.00 0.00 -0.043 A ATOM 41 C LIG 1 16.394 2.392 0.173 0.00 0.00 +0.007 A ATOM 42 C LIG 1 16.295 3.726 0.571 0.00 0.00 +0.038 A ATOM 43 C LIG 1 15.642 4.043 1.755 0.00 0.00 +0.123 A ATOM 44 F LIG 1 15.546 5.325 2.131 0.00 0.00 -0.205 F ATOM 45 C LIG 1 15.082 3.052 2.551 0.00 0.00 +0.038 A ATOM 46 C LIG 1 15.181 1.716 2.160 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 O LIG 1 -0.851 0.154 0.629 0.00 0.00 -0.368 OA BRANCH 47 48 ATOM 48 C LIG 1 -1.483 0.130 1.902 0.00 0.00 +0.255 C BRANCH 48 54 ATOM 49 N LIG 1 -6.364 -0.894 0.461 0.00 0.00 -0.295 NA ATOM 50 C LIG 1 -5.137 -1.107 -0.334 0.00 0.00 +0.071 C ATOM 51 C LIG 1 -5.041 -2.530 -0.899 0.00 0.00 +0.026 C ATOM 52 C LIG 1 -3.865 -0.847 0.519 0.00 0.00 +0.126 C ATOM 53 N LIG 1 -3.857 0.453 1.189 0.00 0.00 -0.297 N ATOM 54 C LIG 1 -2.764 0.972 1.874 0.00 0.00 +0.241 C ATOM 55 O LIG 1 -2.804 2.066 2.443 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 -5.087 1.229 1.102 0.00 0.00 +0.123 C ATOM 57 C LIG 1 -6.344 0.351 1.258 0.00 0.00 +0.103 C BRANCH 49 58 ATOM 58 C LIG 1 -7.629 -1.119 -0.256 0.00 0.00 +0.105 C BRANCH 58 64 ATOM 59 C LIG 1 -11.261 -5.073 1.970 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -10.608 -3.787 1.462 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -9.385 -3.542 2.240 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -9.634 -3.383 3.215 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -8.706 -2.341 1.723 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -8.368 -2.416 0.203 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -9.507 -2.826 -0.651 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -10.324 -3.893 -0.059 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -10.228 -1.835 -1.454 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -10.997 -0.745 -0.684 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.324 0.388 -1.432 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.099 1.450 -1.023 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -12.255 2.353 -1.997 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -13.006 3.480 -1.820 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -13.114 4.160 -2.561 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -13.663 3.760 -0.642 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -13.520 2.739 0.454 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -14.315 4.790 -0.505 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -11.546 1.982 -3.264 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -10.469 3.006 -3.631 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -12.521 1.783 -4.429 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -12.741 1.655 0.247 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -10.909 0.631 -2.836 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -11.331 -0.889 0.492 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -14.241 3.008 1.744 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 -15.660 2.478 1.739 0.00 0.00 -0.043 A ATOM 85 C LIG 1 -15.928 1.158 2.138 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -17.233 0.663 2.110 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.268 1.483 1.674 0.00 0.00 +0.123 A ATOM 88 F LIG 1 -19.520 1.005 1.642 0.00 0.00 -0.205 F ATOM 89 C LIG 1 -18.024 2.790 1.271 0.00 0.00 +0.038 A ATOM 90 C LIG 1 -16.721 3.288 1.303 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 49 58 ENDBRANCH 48 54 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19