REMARK Name = BDB057751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.642 -0.581 2.718 0.00 0.00 +0.037 A ATOM 2 C LIG 1 3.029 -1.551 1.915 0.00 0.00 +0.013 A ATOM 3 C LIG 1 1.636 -1.592 1.780 0.00 0.00 +0.009 A ATOM 4 C LIG 1 0.813 -0.682 2.455 0.00 0.00 -0.018 A ATOM 5 C LIG 1 1.440 0.297 3.249 0.00 0.00 +0.009 A ATOM 6 C LIG 1 2.836 0.348 3.380 0.00 0.00 +0.013 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.658 -0.800 2.397 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -1.409 -0.843 3.585 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -2.795 -1.013 3.560 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.472 -1.146 2.341 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.743 -1.075 1.147 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -1.349 -0.911 1.180 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -4.939 -1.401 2.401 0.00 0.00 +0.244 C ATOM 14 N LIG 1 -5.529 -2.042 1.326 0.00 0.00 -0.306 N ATOM 15 H LIG 1 -4.929 -2.370 0.579 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -5.560 -1.105 3.416 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.748 -2.861 1.546 0.00 0.00 +0.102 C ATOM 18 C LIG 1 -7.838 -2.693 0.445 0.00 0.00 +0.124 C ATOM 19 C LIG 1 -7.361 -3.676 -0.590 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -6.522 -4.632 0.002 0.00 0.00 -0.041 A ATOM 21 C LIG 1 -6.016 -5.688 -0.737 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.376 -5.789 -2.085 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.217 -4.830 -2.677 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.718 -3.761 -1.924 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -6.359 -4.359 1.471 0.00 0.00 +0.060 C BRANCH 18 26 ATOM 26 N LIG 1 -7.992 -1.347 -0.055 0.00 0.00 -0.305 N ATOM 27 H LIG 1 -7.208 -0.955 -0.549 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -8.902 -0.493 0.536 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -9.644 -0.847 1.448 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -8.977 0.903 -0.118 0.00 0.00 +0.162 C ATOM 31 N LIG 1 -10.007 1.782 0.455 0.00 0.00 -0.288 N ATOM 32 C LIG 1 -11.380 1.644 0.454 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -12.078 2.462 1.064 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -9.393 2.947 1.074 0.00 0.00 +0.109 C ATOM 35 C LIG 1 -8.072 3.095 0.342 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -7.649 1.651 0.120 0.00 0.00 +0.033 C BRANCH 32 37 ATOM 37 C LIG 1 -12.050 0.448 -0.304 0.00 0.00 +0.162 C BRANCH 37 38 ATOM 38 C LIG 1 -11.934 0.462 -1.852 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -12.029 1.847 -2.518 0.00 0.00 +0.006 C ATOM 40 C LIG 1 -11.782 1.755 -4.026 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -12.703 0.743 -4.698 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -12.603 -0.630 -4.043 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -12.857 -0.561 -2.539 0.00 0.00 +0.006 C ENDBRANCH 37 38 BRANCH 37 44 ATOM 44 N LIG 1 -13.370 0.184 0.294 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -13.309 -0.199 1.225 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -14.506 0.940 0.067 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -14.661 1.703 -0.881 0.00 0.00 -0.274 OA BRANCH 46 48 ATOM 48 C LIG 1 -15.632 0.682 1.096 0.00 0.00 +0.137 C ATOM 49 C LIG 1 -16.559 -0.394 0.542 0.00 0.00 +0.034 C BRANCH 48 50 ATOM 50 N LIG 1 -16.399 1.923 1.367 0.00 0.00 -0.309 NA ATOM 51 H LIG 1 -16.646 2.332 0.459 0.00 0.00 +0.122 HD ATOM 52 C LIG 1 -15.580 2.908 2.079 0.00 0.00 +0.101 C ENDBRANCH 48 50 ENDBRANCH 46 48 ENDBRANCH 37 44 ENDBRANCH 32 37 ENDBRANCH 28 30 ENDBRANCH 18 26 ENDBRANCH 14 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 55 ATOM 53 N LIG 1 5.750 0.460 3.436 0.00 0.00 -0.306 N ATOM 54 H LIG 1 5.284 1.360 3.425 0.00 0.00 +0.149 HD ATOM 55 C LIG 1 5.122 -0.651 2.923 0.00 0.00 +0.244 C ATOM 56 O LIG 1 5.721 -1.690 2.659 0.00 0.00 -0.270 OA BRANCH 53 58 ATOM 57 C LIG 1 8.231 0.811 2.899 0.00 0.00 +0.124 C ATOM 58 C LIG 1 7.137 0.410 3.941 0.00 0.00 +0.102 C ATOM 59 C LIG 1 7.303 1.419 5.108 0.00 0.00 +0.060 C ATOM 60 C LIG 1 7.807 2.638 4.394 0.00 0.00 -0.041 A ATOM 61 C LIG 1 7.834 3.948 4.847 0.00 0.00 +0.004 A ATOM 62 C LIG 1 8.384 4.927 4.010 0.00 0.00 +0.000 A ATOM 63 C LIG 1 8.925 4.582 2.762 0.00 0.00 +0.000 A ATOM 64 C LIG 1 8.901 3.258 2.322 0.00 0.00 +0.006 A ATOM 65 C LIG 1 8.328 2.294 3.138 0.00 0.00 -0.022 A BRANCH 57 67 ATOM 66 C LIG 1 8.550 -0.520 0.853 0.00 0.00 +0.234 C ATOM 67 N LIG 1 7.927 0.506 1.525 0.00 0.00 -0.305 N ATOM 68 H LIG 1 7.326 1.145 1.024 0.00 0.00 +0.149 HD ATOM 69 O LIG 1 9.312 -1.313 1.403 0.00 0.00 -0.274 OA BRANCH 66 72 ATOM 70 C LIG 1 10.309 0.020 -1.700 0.00 0.00 +0.237 C ATOM 71 N LIG 1 9.368 -0.953 -1.433 0.00 0.00 -0.288 N ATOM 72 C LIG 1 8.185 -0.601 -0.646 0.00 0.00 +0.162 C ATOM 73 C LIG 1 7.180 -1.716 -0.926 0.00 0.00 +0.033 C ATOM 74 C LIG 1 8.069 -2.918 -1.233 0.00 0.00 +0.021 C ATOM 75 C LIG 1 9.271 -2.310 -1.945 0.00 0.00 +0.109 C ATOM 76 O LIG 1 10.155 1.157 -1.240 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 C LIG 1 11.511 -0.317 -2.629 0.00 0.00 +0.162 C BRANCH 77 78 ATOM 78 C LIG 1 12.544 -1.310 -2.028 0.00 0.00 +0.018 C ATOM 79 C LIG 1 12.911 -1.079 -0.551 0.00 0.00 +0.006 C ATOM 80 C LIG 1 13.772 -2.214 0.011 0.00 0.00 +0.000 C ATOM 81 C LIG 1 14.726 -2.842 -1.002 0.00 0.00 +0.000 C ATOM 82 C LIG 1 15.035 -1.907 -2.161 0.00 0.00 +0.000 C ATOM 83 C LIG 1 13.770 -1.543 -2.937 0.00 0.00 +0.006 C ENDBRANCH 77 78 BRANCH 77 85 ATOM 84 C LIG 1 13.085 1.704 -2.854 0.00 0.00 +0.230 C ATOM 85 N LIG 1 11.996 0.945 -3.229 0.00 0.00 -0.302 N ATOM 86 H LIG 1 11.245 1.555 -3.542 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 13.934 1.356 -2.044 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 13.159 3.061 -3.584 0.00 0.00 +0.137 C ATOM 89 C LIG 1 14.514 3.750 -3.364 0.00 0.00 +0.034 C BRANCH 88 91 ATOM 90 C LIG 1 11.856 4.167 -1.814 0.00 0.00 +0.101 C ATOM 91 N LIG 1 11.999 3.931 -3.248 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 12.127 4.831 -3.714 0.00 0.00 +0.122 HD ENDBRANCH 88 91 ENDBRANCH 84 88 ENDBRANCH 77 85 ENDBRANCH 70 77 ENDBRANCH 66 72 ENDBRANCH 57 67 ENDBRANCH 53 58 ENDBRANCH 1 55 TORSDOF 19