REMARK Name = BDB042196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 0.183 -3.736 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -0.707 -1.071 -3.776 0.00 0.00 -0.035 A ATOM 3 C LIG 1 -0.252 -2.057 -4.673 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.826 -1.815 -5.521 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.451 -0.575 -5.507 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.008 0.416 -4.633 0.00 0.00 +0.004 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.908 -1.404 -2.906 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 -3.195 -0.692 -3.320 0.00 0.00 +0.220 C ATOM 9 N LIG 1 -4.274 -0.781 -2.440 0.00 0.00 -0.299 N ATOM 10 C LIG 1 -5.534 -0.159 -2.856 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -6.459 0.284 -1.689 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -7.871 -0.266 -1.943 0.00 0.00 +0.026 C ATOM 13 N LIG 1 -6.029 -0.115 -0.329 0.00 0.00 -0.295 NA ATOM 14 C LIG 1 -5.530 -1.506 -0.367 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -4.336 -1.732 -1.321 0.00 0.00 +0.123 C ATOM 16 O LIG 1 -3.270 -0.057 -4.375 0.00 0.00 -0.275 OA BRANCH 13 17 ATOM 17 C LIG 1 -5.003 0.761 0.286 0.00 0.00 +0.105 C BRANCH 17 18 ATOM 18 C LIG 1 -5.231 2.309 0.383 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -6.600 2.777 0.766 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -6.598 4.262 0.767 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -6.092 4.941 -0.540 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -5.120 6.079 -0.209 0.00 0.00 +0.025 C ATOM 23 N LIG 1 -5.511 4.023 -1.522 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -4.995 4.526 -2.240 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -4.653 3.011 -0.897 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 -6.984 2.311 2.123 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -7.730 0.970 2.160 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -9.017 0.952 1.629 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -9.948 -0.052 1.765 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -11.106 0.266 1.177 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -12.190 -0.563 1.230 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -13.067 -0.308 0.796 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -12.174 -1.767 1.903 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -10.872 -2.144 2.558 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -13.171 -2.478 1.971 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -11.078 1.615 0.517 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -12.059 2.596 1.176 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -11.364 1.525 -0.985 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -9.829 -1.293 2.478 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -9.604 2.029 0.797 0.00 0.00 +0.126 C ATOM 41 O LIG 1 -7.222 0.024 2.772 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -10.831 -3.428 3.332 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -10.427 -4.620 2.493 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -9.080 -5.005 2.406 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -8.709 -6.105 1.632 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -9.681 -6.817 0.939 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -9.319 -7.873 0.199 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -11.019 -6.449 1.002 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -11.392 -5.348 1.776 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 50 ATOM 50 C LIG 1 -0.427 1.282 -2.755 0.00 0.00 +0.131 C BRANCH 50 56 ATOM 51 N LIG 1 4.284 0.836 -0.524 0.00 0.00 -0.295 NA ATOM 52 C LIG 1 3.296 -0.070 0.136 0.00 0.00 +0.071 C ATOM 53 C LIG 1 3.277 -1.427 -0.586 0.00 0.00 +0.026 C ATOM 54 C LIG 1 1.857 0.508 0.236 0.00 0.00 +0.126 C ATOM 55 N LIG 1 1.388 1.044 -1.043 0.00 0.00 -0.299 N ATOM 56 C LIG 1 0.032 0.981 -1.330 0.00 0.00 +0.220 C ATOM 57 O LIG 1 -0.796 0.632 -0.480 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 2.326 1.967 -1.683 0.00 0.00 +0.123 C ATOM 59 C LIG 1 3.734 1.359 -1.795 0.00 0.00 +0.103 C BRANCH 51 60 ATOM 60 C LIG 1 4.701 1.932 0.382 0.00 0.00 +0.103 C BRANCH 60 65 ATOM 61 C LIG 1 5.403 1.686 5.423 0.00 0.00 +0.009 C ATOM 62 C LIG 1 5.303 1.616 3.900 0.00 0.00 +0.000 C ATOM 63 C LIG 1 6.250 0.547 3.334 0.00 0.00 +0.088 C ATOM 64 N LIG 1 6.041 0.416 1.893 0.00 0.00 -0.290 NA ATOM 65 C LIG 1 6.061 1.675 1.119 0.00 0.00 +0.071 C ATOM 66 C LIG 1 6.409 2.894 1.995 0.00 0.00 +0.020 C ATOM 67 C LIG 1 5.557 2.990 3.261 0.00 0.00 +0.006 C BRANCH 64 68 ATOM 68 C LIG 1 6.822 -0.669 1.269 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 8.357 -0.475 1.262 0.00 0.00 +0.234 C ATOM 70 N LIG 1 9.076 -1.552 0.735 0.00 0.00 -0.268 N ATOM 71 C LIG 1 10.446 -1.668 0.641 0.00 0.00 +0.057 A ATOM 72 C LIG 1 10.807 -2.815 0.056 0.00 0.00 +0.048 A ATOM 73 N LIG 1 12.118 -3.149 -0.128 0.00 0.00 -0.324 N ATOM 74 H LIG 1 12.383 -4.027 -0.558 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 13.159 -2.336 0.274 0.00 0.00 +0.253 A ATOM 76 C LIG 1 12.766 -1.027 0.905 0.00 0.00 +0.023 A ATOM 77 O LIG 1 14.328 -2.678 0.131 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 9.637 -3.664 -0.340 0.00 0.00 +0.023 C ATOM 79 C LIG 1 9.572 -3.880 -1.856 0.00 0.00 +0.019 C ATOM 80 C LIG 1 9.642 -5.010 0.393 0.00 0.00 +0.019 C ATOM 81 C LIG 1 11.458 -0.749 1.084 0.00 0.00 +0.034 A ATOM 82 C LIG 1 8.465 -2.771 0.150 0.00 0.00 +0.126 C ATOM 83 O LIG 1 8.893 0.548 1.690 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 13.875 -0.110 1.332 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 14.355 0.784 0.209 0.00 0.00 -0.043 A ATOM 86 C LIG 1 13.683 1.984 -0.078 0.00 0.00 +0.007 A ATOM 87 C LIG 1 14.104 2.792 -1.135 0.00 0.00 +0.038 A ATOM 88 C LIG 1 15.190 2.401 -1.908 0.00 0.00 +0.123 A ATOM 89 F LIG 1 15.585 3.174 -2.927 0.00 0.00 -0.205 F ATOM 90 C LIG 1 15.868 1.218 -1.641 0.00 0.00 +0.038 A ATOM 91 C LIG 1 15.450 0.407 -0.584 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 64 68 ENDBRANCH 60 65 ENDBRANCH 51 60 ENDBRANCH 50 56 ENDBRANCH 1 50 TORSDOF 16