REMARK Name = BDB042199 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.734 -2.963 1.188 0.00 0.00 -0.038 A ATOM 2 C LIG 1 -0.614 -2.578 1.158 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.447 -2.967 0.095 0.00 0.00 -0.038 A ATOM 4 C LIG 1 -0.906 -3.732 -0.947 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.437 -4.105 -0.935 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.252 -3.719 0.126 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.899 -2.546 0.053 0.00 0.00 +0.131 C BRANCH 7 8 ATOM 8 C LIG 1 -3.162 -1.338 -0.852 0.00 0.00 +0.220 C ATOM 9 N LIG 1 -4.082 -0.385 -0.422 0.00 0.00 -0.299 N ATOM 10 C LIG 1 -4.723 -0.384 0.890 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -5.692 0.795 1.097 0.00 0.00 +0.103 C ATOM 12 N LIG 1 -6.578 0.975 -0.068 0.00 0.00 -0.298 NA ATOM 13 C LIG 1 -5.785 1.257 -1.277 0.00 0.00 +0.103 C ATOM 14 C LIG 1 -4.304 0.798 -1.244 0.00 0.00 +0.123 C ATOM 15 O LIG 1 -2.603 -1.238 -1.950 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 -7.617 1.978 0.222 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -8.899 2.034 -0.680 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -9.610 0.807 -1.136 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -9.338 0.507 -2.561 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -9.679 1.690 -3.521 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -10.996 1.434 -4.253 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -9.775 2.998 -2.829 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -10.643 2.978 -2.291 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -8.686 3.061 -1.837 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -9.467 -0.427 -0.341 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -9.682 -0.305 1.166 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -10.913 -0.044 1.739 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -12.181 0.198 1.259 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -13.062 0.270 2.269 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -14.403 0.457 2.064 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -15.058 0.449 2.834 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -14.950 0.581 0.810 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -13.971 0.634 -0.331 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -16.162 0.624 0.644 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -12.450 0.082 3.623 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -12.976 -1.174 4.323 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -12.642 1.315 4.512 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -12.662 0.392 -0.087 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -10.972 -0.091 3.218 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -8.715 -0.548 1.912 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -14.551 0.916 -1.693 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -14.954 2.363 -1.890 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -16.293 2.761 -1.718 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -16.665 4.092 -1.895 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -15.707 5.036 -2.245 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -16.079 6.310 -2.417 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -14.378 4.667 -2.421 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -14.000 3.335 -2.239 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 C LIG 1 1.635 -2.584 2.346 0.00 0.00 +0.131 C BRANCH 49 55 ATOM 50 N LIG 1 6.516 -1.787 1.660 0.00 0.00 -0.295 NA ATOM 51 C LIG 1 5.806 -2.865 2.404 0.00 0.00 +0.071 C ATOM 52 C LIG 1 5.387 -3.966 1.422 0.00 0.00 +0.026 C ATOM 53 C LIG 1 4.542 -2.371 3.178 0.00 0.00 +0.126 C ATOM 54 N LIG 1 3.817 -1.344 2.430 0.00 0.00 -0.299 N ATOM 55 C LIG 1 2.469 -1.332 2.087 0.00 0.00 +0.220 C ATOM 56 O LIG 1 1.958 -0.322 1.596 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 4.635 -0.209 2.000 0.00 0.00 +0.123 C ATOM 58 C LIG 1 6.149 -0.452 2.159 0.00 0.00 +0.103 C BRANCH 50 59 ATOM 59 C LIG 1 7.972 -1.989 1.562 0.00 0.00 +0.105 C BRANCH 59 65 ATOM 60 C LIG 1 10.086 -2.567 -3.812 0.00 0.00 +0.025 C ATOM 61 C LIG 1 9.836 -2.072 -2.389 0.00 0.00 +0.065 C ATOM 62 N LIG 1 8.454 -1.585 -2.288 0.00 0.00 -0.311 NA ATOM 63 H LIG 1 8.319 -0.780 -2.899 0.00 0.00 +0.122 HD ATOM 64 C LIG 1 8.090 -1.250 -0.905 0.00 0.00 +0.101 C ATOM 65 C LIG 1 8.425 -2.378 0.123 0.00 0.00 +0.085 C ATOM 66 N LIG 1 9.846 -2.838 0.052 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 10.136 -3.198 -1.362 0.00 0.00 +0.103 C BRANCH 66 68 ATOM 68 C LIG 1 10.821 -1.850 0.571 0.00 0.00 +0.181 C BRANCH 68 69 ATOM 69 C LIG 1 12.250 -2.415 0.646 0.00 0.00 +0.234 C ATOM 70 N LIG 1 13.318 -1.542 0.517 0.00 0.00 -0.268 N ATOM 71 C LIG 1 13.429 -0.173 0.541 0.00 0.00 +0.057 A ATOM 72 C LIG 1 14.669 0.213 0.216 0.00 0.00 +0.048 A ATOM 73 N LIG 1 15.025 1.528 0.140 0.00 0.00 -0.324 N ATOM 74 H LIG 1 15.965 1.804 -0.114 0.00 0.00 +0.169 HD ATOM 75 C LIG 1 14.138 2.558 0.365 0.00 0.00 +0.253 A ATOM 76 C LIG 1 12.746 2.144 0.759 0.00 0.00 +0.023 A ATOM 77 O LIG 1 14.481 3.731 0.277 0.00 0.00 -0.268 OA ATOM 78 C LIG 1 15.591 -0.939 -0.062 0.00 0.00 +0.023 C ATOM 79 C LIG 1 16.836 -0.933 0.830 0.00 0.00 +0.019 C ATOM 80 C LIG 1 15.995 -0.982 -1.540 0.00 0.00 +0.019 C ATOM 81 C LIG 1 12.454 0.829 0.874 0.00 0.00 +0.034 A ATOM 82 C LIG 1 14.658 -2.120 0.301 0.00 0.00 +0.126 C ATOM 83 O LIG 1 12.458 -3.626 0.807 0.00 0.00 -0.274 OA BRANCH 76 84 ATOM 84 C LIG 1 11.761 3.242 1.055 0.00 0.00 +0.075 C BRANCH 84 85 ATOM 85 C LIG 1 11.006 3.686 -0.180 0.00 0.00 -0.043 A ATOM 86 C LIG 1 11.500 4.736 -0.972 0.00 0.00 +0.007 A ATOM 87 C LIG 1 10.829 5.118 -2.135 0.00 0.00 +0.038 A ATOM 88 C LIG 1 9.668 4.453 -2.507 0.00 0.00 +0.123 A ATOM 89 F LIG 1 9.029 4.812 -3.629 0.00 0.00 -0.205 F ATOM 90 C LIG 1 9.168 3.404 -1.745 0.00 0.00 +0.038 A ATOM 91 C LIG 1 9.836 3.018 -0.582 0.00 0.00 +0.007 A ENDBRANCH 84 85 ENDBRANCH 76 84 ENDBRANCH 68 69 ENDBRANCH 66 68 ENDBRANCH 59 65 ENDBRANCH 50 59 ENDBRANCH 49 55 ENDBRANCH 1 49 TORSDOF 16