REMARK Name = BDB042334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 1.717 1.942 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -1.479 1.142 0.714 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.743 1.372 0.160 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -3.656 2.177 0.847 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -3.321 2.744 2.075 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.061 2.510 2.620 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -3.230 0.868 -1.014 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -2.396 0.058 -1.842 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -2.540 -1.456 -1.590 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -1.956 -1.786 -0.315 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -2.811 -2.558 0.529 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -4.239 -1.993 0.630 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -4.862 -1.756 -0.670 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -3.980 -1.995 -1.804 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -6.267 -2.135 -0.834 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -6.625 -3.585 -1.319 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -8.104 -3.820 -1.476 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -8.338 -5.241 -1.840 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -7.748 -6.224 -0.808 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -8.022 -7.667 -1.223 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -6.302 -6.033 -0.675 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -5.940 -6.640 0.060 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -6.017 -4.632 -0.332 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -8.730 -2.971 -2.521 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.237 -1.607 -2.020 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.159 -1.607 -0.986 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -10.903 -0.494 -0.557 0.00 0.00 +0.058 A ATOM 28 C LIG 1 -11.767 -0.837 0.474 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -12.635 0.004 1.071 0.00 0.00 -0.257 NA ATOM 30 C LIG 1 -12.632 1.269 0.588 0.00 0.00 +0.115 A ATOM 31 C LIG 1 -11.818 1.715 -0.460 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -11.650 -2.301 0.835 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -12.971 -3.034 0.590 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -11.193 -2.470 2.285 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -10.920 0.802 -1.037 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -10.556 -2.765 -0.162 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -8.877 -0.588 -2.620 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 C LIG 1 -11.916 3.133 -0.958 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 -11.300 4.155 -0.032 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -12.113 4.965 0.777 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -11.537 5.905 1.630 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -10.153 6.038 1.672 0.00 0.00 +0.123 A ATOM 43 F LIG 1 -9.607 6.951 2.488 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -9.333 5.247 0.879 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -9.906 4.301 0.029 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 46 ATOM 46 O LIG 1 0.059 1.565 2.599 0.00 0.00 -0.489 OA BRANCH 46 47 ATOM 47 C LIG 1 1.199 1.092 1.875 0.00 0.00 +0.261 C BRANCH 47 50 ATOM 48 N LIG 1 3.893 2.606 -0.482 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 2.980 1.605 0.146 0.00 0.00 +0.119 C ATOM 50 C LIG 1 1.828 2.190 1.004 0.00 0.00 +0.170 C ATOM 51 O LIG 1 2.357 3.224 1.850 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 2.891 4.318 1.089 0.00 0.00 +0.175 C ATOM 53 C LIG 1 3.287 3.944 -0.355 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 5.245 2.517 0.128 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 9.645 4.568 0.874 0.00 0.00 +0.025 C ATOM 56 C LIG 1 8.447 3.781 1.425 0.00 0.00 +0.065 C ATOM 57 N LIG 1 7.223 4.608 1.419 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 7.443 5.546 1.750 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 6.641 4.694 0.066 0.00 0.00 +0.101 C ATOM 60 C LIG 1 6.390 3.310 -0.604 0.00 0.00 +0.085 C ATOM 61 N LIG 1 7.708 2.606 -0.672 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 8.270 2.425 0.679 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 7.672 1.385 -1.491 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 9.092 0.842 -1.746 0.00 0.00 +0.234 C ATOM 65 N LIG 1 9.417 -0.357 -1.125 0.00 0.00 -0.268 N ATOM 66 C LIG 1 10.697 -0.940 -1.102 0.00 0.00 +0.058 A ATOM 67 C LIG 1 10.687 -2.143 -0.407 0.00 0.00 +0.070 A ATOM 68 N LIG 1 11.767 -2.922 -0.197 0.00 0.00 -0.257 NA ATOM 69 C LIG 1 12.928 -2.449 -0.715 0.00 0.00 +0.115 A ATOM 70 C LIG 1 13.048 -1.252 -1.434 0.00 0.00 -0.023 A ATOM 71 C LIG 1 9.302 -2.482 0.094 0.00 0.00 +0.025 C ATOM 72 C LIG 1 9.289 -2.635 1.616 0.00 0.00 +0.019 C ATOM 73 C LIG 1 8.776 -3.749 -0.586 0.00 0.00 +0.019 C ATOM 74 C LIG 1 11.892 -0.482 -1.629 0.00 0.00 +0.030 A ATOM 75 C LIG 1 8.506 -1.232 -0.360 0.00 0.00 +0.126 C ATOM 76 O LIG 1 9.877 1.475 -2.453 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 14.385 -0.785 -1.942 0.00 0.00 +0.071 C BRANCH 77 78 ATOM 78 C LIG 1 15.225 -0.112 -0.882 0.00 0.00 -0.043 A ATOM 79 C LIG 1 14.990 1.226 -0.528 0.00 0.00 +0.007 A ATOM 80 C LIG 1 15.762 1.839 0.462 0.00 0.00 +0.038 A ATOM 81 C LIG 1 16.762 1.116 1.099 0.00 0.00 +0.123 A ATOM 82 F LIG 1 17.501 1.703 2.051 0.00 0.00 -0.205 F ATOM 83 C LIG 1 17.004 -0.211 0.766 0.00 0.00 +0.038 A ATOM 84 C LIG 1 16.235 -0.829 -0.221 0.00 0.00 +0.007 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18