REMARK Name = BDB042284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.164 -0.688 0.680 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.607 0.481 0.059 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.181 0.400 -1.212 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -1.265 -0.829 -1.877 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.835 -1.996 -1.240 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.301 -1.929 0.048 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 N LIG 1 1.512 0.133 2.307 0.00 0.00 -0.300 N ATOM 8 C LIG 1 0.365 -0.627 2.056 0.00 0.00 +0.246 C ATOM 9 O LIG 1 -0.258 -1.230 2.926 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.928 0.230 3.698 0.00 0.00 +0.132 C BRANCH 7 11 ATOM 11 C LIG 1 2.492 0.495 1.274 0.00 0.00 +0.111 C BRANCH 11 15 ATOM 12 N LIG 1 6.397 -0.696 0.668 0.00 0.00 -0.301 NA ATOM 13 C LIG 1 5.550 0.298 -0.025 0.00 0.00 +0.085 C ATOM 14 C LIG 1 4.193 -0.265 -0.449 0.00 0.00 +0.020 C ATOM 15 C LIG 1 3.362 -0.681 0.780 0.00 0.00 +0.009 C ATOM 16 C LIG 1 4.277 -1.219 1.893 0.00 0.00 +0.020 C ATOM 17 C LIG 1 5.604 -1.737 1.343 0.00 0.00 +0.085 C BRANCH 12 18 ATOM 18 C LIG 1 7.365 -0.026 1.563 0.00 0.00 +0.104 C BRANCH 18 24 ATOM 19 C LIG 1 11.113 -3.767 -0.078 0.00 0.00 +0.025 C ATOM 20 C LIG 1 9.867 -3.086 0.490 0.00 0.00 +0.065 C ATOM 21 N LIG 1 10.176 -2.652 1.873 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 10.972 -2.013 1.804 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 9.038 -1.836 2.342 0.00 0.00 +0.101 C ATOM 24 C LIG 1 8.852 -0.524 1.514 0.00 0.00 +0.085 C ATOM 25 N LIG 1 9.569 -0.595 0.205 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 9.390 -1.916 -0.426 0.00 0.00 +0.103 C BRANCH 25 27 ATOM 27 C LIG 1 9.309 0.499 -0.748 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 9.517 1.894 -0.157 0.00 0.00 +0.234 C ATOM 29 N LIG 1 10.720 2.271 0.413 0.00 0.00 -0.268 N ATOM 30 C LIG 1 11.970 1.700 0.466 0.00 0.00 +0.057 A ATOM 31 C LIG 1 12.784 2.406 1.264 0.00 0.00 +0.048 A ATOM 32 N LIG 1 14.075 2.028 1.503 0.00 0.00 -0.324 N ATOM 33 H LIG 1 14.663 2.551 2.141 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 14.637 0.903 0.947 0.00 0.00 +0.253 A ATOM 35 C LIG 1 13.774 0.155 -0.033 0.00 0.00 +0.023 A ATOM 36 O LIG 1 15.774 0.547 1.232 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 12.131 3.620 1.856 0.00 0.00 +0.023 C ATOM 38 C LIG 1 12.849 4.912 1.457 0.00 0.00 +0.019 C ATOM 39 C LIG 1 12.016 3.515 3.381 0.00 0.00 +0.019 C ATOM 40 C LIG 1 12.497 0.551 -0.218 0.00 0.00 +0.034 A ATOM 41 C LIG 1 10.741 3.531 1.185 0.00 0.00 +0.126 C ATOM 42 O LIG 1 8.564 2.687 -0.171 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 14.389 -1.025 -0.729 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 15.312 -0.643 -1.866 0.00 0.00 -0.043 A ATOM 45 C LIG 1 14.801 -0.368 -3.145 0.00 0.00 +0.007 A ATOM 46 C LIG 1 15.661 -0.014 -4.187 0.00 0.00 +0.038 A ATOM 47 C LIG 1 17.028 0.070 -3.950 0.00 0.00 +0.123 A ATOM 48 F LIG 1 17.854 0.409 -4.951 0.00 0.00 -0.205 F ATOM 49 C LIG 1 17.554 -0.189 -2.691 0.00 0.00 +0.038 A ATOM 50 C LIG 1 16.696 -0.546 -1.649 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 3 51 ATOM 51 C LIG 1 -1.655 1.622 -1.893 0.00 0.00 +0.246 C ATOM 52 N LIG 1 -2.562 2.461 -1.241 0.00 0.00 -0.300 N ATOM 53 C LIG 1 -2.881 3.717 -1.904 0.00 0.00 +0.132 C ATOM 54 O LIG 1 -1.201 1.853 -3.011 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -3.429 2.057 -0.121 0.00 0.00 +0.111 C BRANCH 55 56 ATOM 56 C LIG 1 -4.912 1.874 -0.510 0.00 0.00 +0.009 C ATOM 57 C LIG 1 -5.783 1.674 0.746 0.00 0.00 +0.020 C ATOM 58 C LIG 1 -5.698 0.253 1.316 0.00 0.00 +0.085 C ATOM 59 N LIG 1 -5.973 -0.800 0.323 0.00 0.00 -0.301 NA ATOM 60 C LIG 1 -5.058 -0.658 -0.818 0.00 0.00 +0.085 C ATOM 61 C LIG 1 -5.128 0.713 -1.497 0.00 0.00 +0.020 C BRANCH 59 62 ATOM 62 C LIG 1 -7.404 -0.831 -0.051 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 -7.871 -2.038 -0.921 0.00 0.00 +0.085 C ATOM 64 N LIG 1 -9.214 -1.900 -1.523 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 -9.622 -3.073 -2.317 0.00 0.00 +0.103 C ATOM 66 C LIG 1 -8.860 -4.405 -2.038 0.00 0.00 +0.065 C ATOM 67 C LIG 1 -7.682 -4.636 -2.989 0.00 0.00 +0.025 C ATOM 68 N LIG 1 -8.443 -4.534 -0.631 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 -9.310 -4.454 -0.076 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 -7.615 -3.389 -0.193 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 -10.290 -1.269 -0.741 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 -11.042 -2.157 0.256 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -12.249 -1.685 0.764 0.00 0.00 -0.268 N ATOM 74 C LIG 1 -12.863 -0.454 0.752 0.00 0.00 +0.057 A ATOM 75 C LIG 1 -14.098 -0.528 1.264 0.00 0.00 +0.048 A ATOM 76 N LIG 1 -14.916 0.564 1.355 0.00 0.00 -0.324 N ATOM 77 H LIG 1 -15.853 0.484 1.726 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 -14.531 1.822 0.944 0.00 0.00 +0.253 A ATOM 79 C LIG 1 -13.123 1.940 0.436 0.00 0.00 +0.023 A ATOM 80 O LIG 1 -15.288 2.782 1.013 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 -14.472 -1.913 1.710 0.00 0.00 +0.023 C ATOM 82 C LIG 1 -15.579 -2.504 0.831 0.00 0.00 +0.019 C ATOM 83 C LIG 1 -14.874 -1.965 3.186 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -12.354 0.832 0.360 0.00 0.00 +0.034 A ATOM 85 C LIG 1 -13.124 -2.641 1.477 0.00 0.00 +0.126 C ATOM 86 O LIG 1 -10.638 -3.280 0.576 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 -12.614 3.319 0.124 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 -12.578 3.620 -1.358 0.00 0.00 -0.043 A ATOM 89 C LIG 1 -11.386 3.471 -2.088 0.00 0.00 +0.007 A ATOM 90 C LIG 1 -11.359 3.747 -3.455 0.00 0.00 +0.038 A ATOM 91 C LIG 1 -12.520 4.168 -4.093 0.00 0.00 +0.123 A ATOM 92 F LIG 1 -12.491 4.432 -5.407 0.00 0.00 -0.205 F ATOM 93 C LIG 1 -13.710 4.310 -3.392 0.00 0.00 +0.038 A ATOM 94 C LIG 1 -13.742 4.037 -2.023 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 3 51 TORSDOF 18