REMARK Name = BDB063399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.654 4.050 -0.517 0.00 0.00 +0.161 C ATOM 2 C LIG 1 -5.341 2.688 -0.297 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.573 2.260 0.832 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.677 1.994 -1.439 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.646 2.455 -2.342 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.429 0.733 -1.375 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -6.008 -0.071 -2.616 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.534 0.115 -3.714 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.919 -0.891 -2.526 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.651 -1.355 -3.392 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -4.084 -1.201 -1.362 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.672 -1.569 -1.868 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.462 -1.816 -3.059 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.636 -1.646 -0.983 0.00 0.00 -0.305 N ATOM 15 H LIG 1 -0.756 -1.900 -1.437 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -1.605 -1.274 0.424 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -0.357 -0.462 0.747 0.00 0.00 +0.230 C ATOM 18 O LIG 1 -0.355 0.769 0.646 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.815 -1.088 1.081 0.00 0.00 -0.313 N ATOM 20 H LIG 1 1.536 -0.408 1.304 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 1.010 -2.437 1.576 0.00 0.00 +0.117 C ATOM 22 C LIG 1 0.881 -3.559 0.544 0.00 0.00 +0.095 C ATOM 23 C LIG 1 1.632 -3.238 -0.747 0.00 0.00 +0.218 C ATOM 24 O LIG 1 1.021 -2.822 -1.735 0.00 0.00 -0.275 OA ATOM 25 N LIG 1 2.985 -3.439 -0.802 0.00 0.00 -0.303 N ATOM 26 H LIG 1 3.232 -3.558 -1.787 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.920 -2.427 -0.253 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.867 -1.998 -1.389 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.969 -2.662 -2.423 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.689 -0.915 -1.246 0.00 0.00 -0.309 N ATOM 31 H LIG 1 6.288 -0.921 -2.068 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.242 0.435 -0.915 0.00 0.00 +0.092 C ATOM 33 C LIG 1 6.377 1.456 -1.118 0.00 0.00 +0.131 C ATOM 34 N LIG 1 6.025 2.586 -0.280 0.00 0.00 -0.284 N ATOM 35 C LIG 1 5.013 2.219 0.714 0.00 0.00 +0.164 C ATOM 36 C LIG 1 5.531 2.526 2.132 0.00 0.00 +0.234 C ATOM 37 O LIG 1 6.582 2.036 2.556 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 4.806 3.328 2.965 0.00 0.00 -0.302 N ATOM 39 H LIG 1 5.302 3.537 3.833 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 3.776 4.316 2.589 0.00 0.00 +0.164 C ATOM 41 C LIG 1 2.374 3.758 2.873 0.00 0.00 +0.090 C ATOM 42 C LIG 1 1.277 4.369 2.071 0.00 0.00 +0.085 A ATOM 43 N LIG 1 1.349 5.645 1.569 0.00 0.00 -0.134 NA ATOM 44 N LIG 1 0.218 5.901 0.926 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 -0.550 4.795 0.986 0.00 0.00 -0.243 N ATOM 46 C LIG 1 -1.918 4.808 0.510 0.00 0.00 +0.240 C ATOM 47 C LIG 1 -2.110 3.996 -0.751 0.00 0.00 +0.235 C ATOM 48 O LIG 1 -1.180 3.537 -1.417 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 0.051 3.830 1.741 0.00 0.00 +0.134 A ATOM 50 C LIG 1 6.311 3.912 -0.539 0.00 0.00 +0.247 C ATOM 51 O LIG 1 5.665 4.836 -0.051 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 4.852 0.695 0.542 0.00 0.00 +0.055 C ATOM 53 N LIG 1 -3.385 3.781 -1.201 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -3.397 3.182 -2.021 0.00 0.00 +0.150 HD ENDROOT BRANCH 50 55 ATOM 55 C LIG 1 7.454 4.232 -1.429 0.00 0.00 +0.037 A ATOM 56 C LIG 1 7.276 5.168 -2.453 0.00 0.00 +0.013 A ATOM 57 C LIG 1 8.361 5.512 -3.262 0.00 0.00 +0.001 A ATOM 58 C LIG 1 9.613 4.932 -3.043 0.00 0.00 +0.000 A ATOM 59 C LIG 1 9.793 4.010 -2.011 0.00 0.00 +0.001 A ATOM 60 C LIG 1 8.716 3.663 -1.197 0.00 0.00 +0.013 A ENDBRANCH 50 55 BRANCH 40 61 ATOM 61 C LIG 1 4.039 5.558 3.466 0.00 0.00 +0.231 C ATOM 62 O LIG 1 4.699 5.507 4.503 0.00 0.00 -0.274 OA ATOM 63 N LIG 1 3.460 6.728 3.076 0.00 0.00 -0.328 N ATOM 64 H LIG 1 3.588 7.538 3.659 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 2.818 6.780 2.288 0.00 0.00 +0.145 HD ENDBRANCH 40 61 BRANCH 1 67 ATOM 66 C LIG 1 -4.834 6.400 -1.452 0.00 0.00 +0.009 C ATOM 67 C LIG 1 -5.530 5.039 -1.316 0.00 0.00 +0.012 C ATOM 68 C LIG 1 -6.897 5.234 -0.649 0.00 0.00 +0.009 C ENDBRANCH 1 67 BRANCH 22 69 ATOM 69 C LIG 1 1.255 -4.959 1.101 0.00 0.00 -0.004 C ATOM 70 C LIG 1 0.924 -6.055 0.076 0.00 0.00 +0.008 C ATOM 71 C LIG 1 0.519 -5.276 2.408 0.00 0.00 +0.008 C ENDBRANCH 22 69 BRANCH 6 72 ATOM 72 C LIG 1 -7.944 0.979 -1.349 0.00 0.00 +0.069 C BRANCH 72 73 ATOM 73 C LIG 1 -8.716 -0.265 -1.038 0.00 0.00 -0.020 A ATOM 74 C LIG 1 -8.857 -0.891 0.242 0.00 0.00 +0.003 A ATOM 75 C LIG 1 -9.614 -2.049 0.058 0.00 0.00 +0.047 A ATOM 76 C LIG 1 -9.920 -2.931 1.101 0.00 0.00 +0.026 A ATOM 77 C LIG 1 -9.442 -2.617 2.378 0.00 0.00 +0.002 A ATOM 78 C LIG 1 -8.692 -1.464 2.599 0.00 0.00 +0.001 A ATOM 79 N LIG 1 -9.930 -2.124 -1.275 0.00 0.00 -0.360 N ATOM 80 H LIG 1 -10.463 -2.870 -1.698 0.00 0.00 +0.165 HD ATOM 81 C LIG 1 -8.395 -0.592 1.543 0.00 0.00 +0.010 A ATOM 82 C LIG 1 -9.403 -1.046 -1.945 0.00 0.00 +0.087 A ENDBRANCH 72 73 ENDBRANCH 6 72 BRANCH 11 83 ATOM 83 C LIG 1 -4.681 -2.297 -0.455 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -4.934 -3.634 -1.118 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -3.901 -4.565 -1.294 0.00 0.00 +0.004 A ATOM 86 C LIG 1 -4.155 -5.795 -1.903 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -5.437 -6.104 -2.350 0.00 0.00 +0.000 A ATOM 88 C LIG 1 -6.474 -5.191 -2.168 0.00 0.00 +0.000 A ATOM 89 C LIG 1 -6.223 -3.962 -1.559 0.00 0.00 +0.004 A ENDBRANCH 83 84 ENDBRANCH 11 83 BRANCH 27 90 ATOM 90 C LIG 1 4.708 -2.957 0.965 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 5.814 -3.956 0.673 0.00 0.00 -0.045 A ATOM 92 C LIG 1 7.157 -3.590 0.861 0.00 0.00 +0.016 A ATOM 93 C LIG 1 8.200 -4.491 0.579 0.00 0.00 +0.055 A ATOM 94 C LIG 1 7.883 -5.773 0.109 0.00 0.00 +0.012 A ATOM 95 C LIG 1 6.556 -6.149 -0.055 0.00 0.00 +0.001 A ATOM 96 C LIG 1 5.527 -5.247 0.220 0.00 0.00 +0.004 A BRANCH 93 97 ATOM 97 C LIG 1 9.632 -4.062 0.799 0.00 0.00 +0.417 C ATOM 98 F LIG 1 9.971 -2.961 0.073 0.00 0.00 -0.166 F ATOM 99 F LIG 1 9.883 -3.741 2.098 0.00 0.00 -0.166 F ATOM 100 F LIG 1 10.548 -5.012 0.474 0.00 0.00 -0.166 F ENDBRANCH 93 97 ENDBRANCH 90 91 ENDBRANCH 27 90 TORSDOF 11