REMARK Name = BDB042221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.397 -1.122 1.000 0.00 0.00 +0.010 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.654 -0.448 0.441 0.00 0.00 +0.096 C BRANCH 2 3 ATOM 3 C LIG 1 2.586 0.030 1.551 0.00 0.00 +0.216 C ATOM 4 N LIG 1 3.758 0.677 1.156 0.00 0.00 -0.299 N ATOM 5 C LIG 1 4.759 0.919 2.203 0.00 0.00 +0.126 C ATOM 6 C LIG 1 5.779 2.016 1.819 0.00 0.00 +0.071 C ATOM 7 C LIG 1 6.739 2.297 2.981 0.00 0.00 +0.026 C ATOM 8 N LIG 1 6.462 1.764 0.512 0.00 0.00 -0.295 NA ATOM 9 C LIG 1 5.383 1.669 -0.510 0.00 0.00 +0.103 C ATOM 10 C LIG 1 4.261 0.644 -0.221 0.00 0.00 +0.123 C ATOM 11 O LIG 1 2.314 -0.153 2.738 0.00 0.00 -0.276 OA BRANCH 8 12 ATOM 12 C LIG 1 7.304 0.539 0.518 0.00 0.00 +0.105 C BRANCH 12 13 ATOM 13 C LIG 1 8.707 0.607 -0.182 0.00 0.00 +0.085 C ATOM 14 N LIG 1 9.730 1.216 0.714 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 9.778 2.683 0.576 0.00 0.00 +0.103 C ATOM 16 C LIG 1 9.689 3.283 -0.854 0.00 0.00 +0.065 C ATOM 17 C LIG 1 11.019 3.257 -1.609 0.00 0.00 +0.025 C ATOM 18 N LIG 1 8.602 2.681 -1.653 0.00 0.00 -0.311 NA ATOM 19 H LIG 1 7.733 2.915 -1.153 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 8.687 1.213 -1.610 0.00 0.00 +0.101 C BRANCH 14 21 ATOM 21 C LIG 1 11.058 0.586 0.565 0.00 0.00 +0.181 C BRANCH 21 22 ATOM 22 C LIG 1 11.088 -0.841 1.143 0.00 0.00 +0.234 C ATOM 23 N LIG 1 12.091 -1.710 0.731 0.00 0.00 -0.268 N ATOM 24 C LIG 1 13.269 -1.554 0.035 0.00 0.00 +0.057 A ATOM 25 C LIG 1 13.912 -0.332 -0.352 0.00 0.00 +0.034 A ATOM 26 C LIG 1 15.092 -0.344 -0.998 0.00 0.00 +0.023 A ATOM 27 C LIG 1 15.733 -1.656 -1.344 0.00 0.00 +0.255 A ATOM 28 N LIG 1 15.066 -2.813 -0.914 0.00 0.00 -0.313 N ATOM 29 C LIG 1 15.728 -4.079 -1.175 0.00 0.00 +0.152 C ATOM 30 O LIG 1 16.797 -1.669 -1.961 0.00 0.00 -0.267 OA ATOM 31 C LIG 1 13.861 -2.736 -0.222 0.00 0.00 +0.050 A ATOM 32 C LIG 1 13.033 -3.894 0.310 0.00 0.00 +0.023 C ATOM 33 C LIG 1 12.315 -4.666 -0.808 0.00 0.00 +0.019 C ATOM 34 C LIG 1 13.771 -4.858 1.243 0.00 0.00 +0.019 C ATOM 35 C LIG 1 11.978 -3.115 1.136 0.00 0.00 +0.126 C ATOM 36 O LIG 1 10.214 -1.239 1.923 0.00 0.00 -0.274 OA BRANCH 26 37 ATOM 37 C LIG 1 15.815 0.910 -1.415 0.00 0.00 +0.075 C BRANCH 37 38 ATOM 38 C LIG 1 16.738 1.445 -0.341 0.00 0.00 -0.043 A ATOM 39 C LIG 1 16.298 2.442 0.545 0.00 0.00 +0.007 A ATOM 40 C LIG 1 17.144 2.916 1.549 0.00 0.00 +0.038 A ATOM 41 C LIG 1 18.426 2.393 1.671 0.00 0.00 +0.123 A ATOM 42 F LIG 1 19.236 2.849 2.634 0.00 0.00 -0.205 F ATOM 43 C LIG 1 18.879 1.405 0.807 0.00 0.00 +0.038 A ATOM 44 C LIG 1 18.036 0.929 -0.198 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 26 37 ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 -0.407 -1.912 -0.043 0.00 0.00 +0.008 C BRANCH 45 46 ATOM 46 C LIG 1 -0.919 -1.099 -1.226 0.00 0.00 +0.074 C BRANCH 46 47 ATOM 47 C LIG 1 -1.917 -0.029 -0.821 0.00 0.00 +0.136 C ATOM 48 O LIG 1 -1.548 1.139 -0.684 0.00 0.00 -0.297 OA BRANCH 47 52 ATOM 49 C LIG 1 -6.243 -0.575 -0.738 0.00 0.00 -0.009 C ATOM 50 C LIG 1 -5.610 0.212 0.423 0.00 0.00 +0.004 C ATOM 51 C LIG 1 -4.149 0.606 0.173 0.00 0.00 +0.011 C ATOM 52 C LIG 1 -3.372 -0.458 -0.606 0.00 0.00 +0.055 C ATOM 53 C LIG 1 -4.035 -0.770 -1.958 0.00 0.00 +0.011 C ATOM 54 C LIG 1 -5.499 -0.321 -2.054 0.00 0.00 +0.004 C BRANCH 49 55 ATOM 55 C LIG 1 -7.786 -0.449 -0.846 0.00 0.00 +0.023 C BRANCH 55 61 ATOM 56 C LIG 1 -8.870 4.318 -0.140 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -9.662 3.463 -1.136 0.00 0.00 +0.065 C ATOM 58 N LIG 1 -8.804 3.040 -2.249 0.00 0.00 -0.311 NA ATOM 59 H LIG 1 -8.270 3.822 -2.622 0.00 0.00 +0.122 HD ATOM 60 C LIG 1 -7.911 1.925 -1.907 0.00 0.00 +0.100 C ATOM 61 C LIG 1 -8.434 0.959 -0.806 0.00 0.00 +0.071 C ATOM 62 N LIG 1 -9.926 0.904 -0.729 0.00 0.00 -0.290 NA ATOM 63 C LIG 1 -10.402 2.285 -0.423 0.00 0.00 +0.103 C BRANCH 62 64 ATOM 64 C LIG 1 -10.547 0.395 -1.974 0.00 0.00 +0.159 C BRANCH 64 65 ATOM 65 C LIG 1 -12.047 0.141 -1.784 0.00 0.00 +0.155 C ATOM 66 O LIG 1 -12.853 0.548 -2.626 0.00 0.00 -0.295 OA BRANCH 65 67 ATOM 67 C LIG 1 -12.473 -0.671 -0.551 0.00 0.00 +0.089 C ATOM 68 C LIG 1 -13.945 -0.899 -0.391 0.00 0.00 -0.017 A ATOM 69 C LIG 1 -14.958 0.107 -0.500 0.00 0.00 +0.015 A ATOM 70 C LIG 1 -16.248 -0.196 -0.278 0.00 0.00 +0.022 A ATOM 71 C LIG 1 -16.620 -1.611 0.066 0.00 0.00 +0.255 A ATOM 72 N LIG 1 -15.565 -2.533 0.187 0.00 0.00 -0.314 N ATOM 73 C LIG 1 -15.927 -3.896 0.530 0.00 0.00 +0.152 C ATOM 74 O LIG 1 -17.804 -1.906 0.224 0.00 0.00 -0.267 OA ATOM 75 C LIG 1 -14.249 -2.162 -0.058 0.00 0.00 +0.031 A ATOM 76 C LIG 1 -13.001 -3.016 0.065 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -12.584 -3.194 1.534 0.00 0.00 +0.017 C ATOM 78 C LIG 1 -13.040 -4.372 -0.647 0.00 0.00 +0.017 C ATOM 79 C LIG 1 -11.962 -2.113 -0.661 0.00 0.00 +0.028 C BRANCH 70 80 ATOM 80 C LIG 1 -17.363 0.803 -0.416 0.00 0.00 +0.075 C BRANCH 80 81 ATOM 81 C LIG 1 -17.665 1.533 0.875 0.00 0.00 -0.043 A ATOM 82 C LIG 1 -17.025 2.747 1.175 0.00 0.00 +0.007 A ATOM 83 C LIG 1 -17.288 3.406 2.377 0.00 0.00 +0.038 A ATOM 84 C LIG 1 -18.188 2.854 3.279 0.00 0.00 +0.123 A ATOM 85 F LIG 1 -18.438 3.490 4.431 0.00 0.00 -0.205 F ATOM 86 C LIG 1 -18.828 1.652 3.006 0.00 0.00 +0.038 A ATOM 87 C LIG 1 -18.564 0.989 1.806 0.00 0.00 +0.007 A ENDBRANCH 80 81 ENDBRANCH 70 80 ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 55 61 ENDBRANCH 49 55 ENDBRANCH 47 52 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 19