REMARK Name = BDB061509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.145 2.683 -0.567 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.694 2.587 -2.044 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.334 3.595 -2.662 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.744 1.396 -2.713 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.282 1.468 -3.614 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.746 0.059 -2.124 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.287 -0.374 -1.871 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.442 -0.370 -2.767 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.029 -0.780 -0.584 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.807 -0.843 0.063 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.933 -1.705 -0.280 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -3.560 -3.117 -0.333 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.786 -3.274 -0.374 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -2.792 -4.235 -0.302 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.319 -5.084 -0.502 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.339 -4.429 -0.215 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.936 -5.461 -1.295 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.807 -6.177 -1.808 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.392 -5.615 -1.618 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.565 -4.864 -1.141 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.723 -5.815 -1.448 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.276 -6.495 -2.736 0.00 0.00 +0.021 C ATOM 23 C LIG 1 1.721 -3.511 -1.876 0.00 0.00 +0.234 C ATOM 24 O LIG 1 0.887 -3.091 -2.681 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 2.816 -2.727 -1.622 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.763 -1.856 -2.143 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.574 -2.637 -0.367 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.298 -1.251 0.266 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.421 -1.018 1.464 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.002 -0.233 -0.624 0.00 0.00 -0.302 N ATOM 31 H LIG 1 2.310 0.370 -0.173 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.117 0.673 -1.011 0.00 0.00 +0.169 C ATOM 33 C LIG 1 3.950 1.935 -0.143 0.00 0.00 +0.234 C ATOM 34 O LIG 1 2.813 2.379 0.063 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 4.990 2.626 0.387 0.00 0.00 -0.302 N ATOM 36 H LIG 1 4.643 3.360 0.997 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.395 2.259 0.638 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.276 2.318 -0.636 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.765 1.303 -1.136 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.529 3.519 -1.238 0.00 0.00 -0.305 N ATOM 41 H LIG 1 8.054 3.410 -2.095 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.745 4.739 -1.123 0.00 0.00 +0.200 C ATOM 43 C LIG 1 7.010 5.538 0.158 0.00 0.00 +0.231 C ATOM 44 O LIG 1 7.933 5.273 0.926 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 6.182 6.583 0.440 0.00 0.00 -0.305 N ATOM 46 H LIG 1 6.410 7.098 1.289 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.035 7.068 -0.315 0.00 0.00 +0.200 C ATOM 48 C LIG 1 4.067 7.759 0.645 0.00 0.00 +0.231 C ATOM 49 O LIG 1 4.458 8.244 1.708 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 2.756 7.868 0.301 0.00 0.00 -0.302 N ATOM 51 H LIG 1 2.186 8.381 0.971 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 2.044 7.359 -0.880 0.00 0.00 +0.168 C ATOM 53 C LIG 1 1.705 5.863 -0.773 0.00 0.00 +0.101 C ATOM 54 S LIG 1 0.682 5.416 0.682 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -0.454 4.231 -0.122 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.519 5.018 -0.873 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.289 5.501 -1.985 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.719 5.303 -0.284 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.366 5.733 -0.940 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.269 4.732 0.946 0.00 0.00 +0.161 C ATOM 61 C LIG 1 -4.077 3.496 0.513 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.580 2.370 0.522 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.786 -6.687 -2.517 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.341 3.755 0.026 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.493 4.675 -0.368 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.813 8.262 -1.120 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.618 9.296 -0.481 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.024 7.942 -2.145 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.841 8.538 -2.197 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.264 6.966 -2.321 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.061 5.772 1.772 0.00 0.00 +0.012 C ATOM 72 C LIG 1 -3.127 6.882 2.267 0.00 0.00 +0.009 C ATOM 73 C LIG 1 -4.739 5.114 2.983 0.00 0.00 +0.009 C ENDBRANCH 60 71 BRANCH 1 74 ATOM 74 C LIG 1 -7.627 3.087 -0.469 0.00 0.00 +0.034 C BRANCH 74 76 ATOM 75 C LIG 1 -10.055 2.494 -0.705 0.00 0.00 +0.007 C ATOM 76 C LIG 1 -8.638 1.932 -0.577 0.00 0.00 -0.015 C ATOM 77 C LIG 1 -8.565 0.994 0.631 0.00 0.00 +0.007 C ENDBRANCH 74 76 ENDBRANCH 1 74 BRANCH 11 78 ATOM 78 C LIG 1 -2.257 -1.348 1.051 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 -3.161 -1.193 2.256 0.00 0.00 -0.045 A ATOM 80 C LIG 1 -3.313 0.067 2.850 0.00 0.00 +0.004 A ATOM 81 C LIG 1 -4.141 0.242 3.958 0.00 0.00 +0.000 A ATOM 82 C LIG 1 -4.826 -0.846 4.492 0.00 0.00 +0.000 A ATOM 83 C LIG 1 -4.678 -2.106 3.917 0.00 0.00 +0.000 A ATOM 84 C LIG 1 -3.844 -2.283 2.811 0.00 0.00 +0.004 A ENDBRANCH 78 79 ENDBRANCH 11 78 BRANCH 6 85 ATOM 85 C LIG 1 -6.370 -0.974 -3.076 0.00 0.00 +0.033 C BRANCH 85 86 ATOM 86 C LIG 1 -7.879 -0.793 -3.242 0.00 0.00 +0.023 C BRANCH 86 87 ATOM 87 C LIG 1 -8.469 -1.856 -4.169 0.00 0.00 +0.115 C BRANCH 87 88 ATOM 88 N LIG 1 -9.898 -1.652 -4.334 0.00 0.00 -0.356 N ATOM 89 H LIG 1 -10.124 -0.844 -4.903 0.00 0.00 +0.162 HD BRANCH 88 90 ATOM 90 C LIG 1 -10.833 -1.899 -3.393 0.00 0.00 +0.188 C ATOM 91 N LIG 1 -10.711 -2.542 -2.293 0.00 0.00 -0.269 NA ATOM 92 H LIG 1 -9.753 -2.873 -2.191 0.00 0.00 +0.190 HD BRANCH 90 93 ATOM 93 N LIG 1 -12.035 -1.400 -3.739 0.00 0.00 -0.370 N ATOM 94 H LIG 1 -12.718 -1.731 -3.058 0.00 0.00 +0.159 HD ATOM 95 H LIG 1 -12.304 -1.713 -4.662 0.00 0.00 +0.159 HD ENDBRANCH 90 93 ENDBRANCH 88 90 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 6 85 BRANCH 37 96 ATOM 96 C LIG 1 6.543 0.930 1.394 0.00 0.00 +0.033 C BRANCH 96 97 ATOM 97 C LIG 1 7.843 0.886 2.208 0.00 0.00 +0.023 C BRANCH 97 98 ATOM 98 C LIG 1 8.133 -0.528 2.701 0.00 0.00 +0.115 C BRANCH 98 99 ATOM 99 N LIG 1 9.281 -0.532 3.583 0.00 0.00 -0.356 N ATOM 100 H LIG 1 9.992 0.151 3.331 0.00 0.00 +0.162 HD BRANCH 99 101 ATOM 101 C LIG 1 9.833 -1.658 4.084 0.00 0.00 +0.188 C ATOM 102 N LIG 1 9.369 -2.852 4.060 0.00 0.00 -0.269 NA ATOM 103 H LIG 1 8.461 -2.852 3.597 0.00 0.00 +0.190 HD BRANCH 101 104 ATOM 104 N LIG 1 11.014 -1.413 4.681 0.00 0.00 -0.370 N ATOM 105 H LIG 1 10.956 -0.648 5.343 0.00 0.00 +0.159 HD ATOM 106 H LIG 1 11.320 -2.257 5.154 0.00 0.00 +0.159 HD ENDBRANCH 101 104 ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 37 96 BRANCH 32 107 ATOM 107 C LIG 1 3.963 1.045 -2.485 0.00 0.00 +0.152 C BRANCH 107 108 ATOM 108 C LIG 1 5.301 1.362 -3.067 0.00 0.00 +0.307 C ATOM 109 O LIG 1 5.697 2.472 -3.380 0.00 0.00 -0.251 OA BRANCH 108 110 ATOM 110 O LIG 1 6.075 0.267 -3.166 0.00 0.00 -0.481 OA ATOM 111 H LIG 1 6.982 0.583 -3.360 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 32 107 BRANCH 27 112 ATOM 112 C LIG 1 5.066 -2.861 -0.628 0.00 0.00 +0.032 C BRANCH 112 113 ATOM 113 C LIG 1 5.834 -3.162 0.666 0.00 0.00 +0.003 C BRANCH 113 114 ATOM 114 C LIG 1 7.258 -3.676 0.421 0.00 0.00 +0.015 C BRANCH 114 115 ATOM 115 C LIG 1 7.370 -5.205 0.334 0.00 0.00 +0.077 C BRANCH 115 116 ATOM 116 N LIG 1 6.613 -5.765 -0.777 0.00 0.00 -0.330 NA ATOM 117 H LIG 1 6.749 -6.777 -0.790 0.00 0.00 +0.118 HD ATOM 118 H LIG 1 7.014 -5.426 -1.654 0.00 0.00 +0.118 HD ENDBRANCH 115 116 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 27 112 BRANCH 16 119 ATOM 119 C LIG 1 -0.988 -4.910 1.207 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -1.566 -6.288 1.561 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -1.219 -6.735 2.985 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 0.214 -6.854 3.206 0.00 0.00 -0.356 N ATOM 123 H LIG 1 0.691 -5.972 3.343 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 0.965 -7.820 2.635 0.00 0.00 +0.188 C ATOM 125 N LIG 1 0.507 -8.784 1.925 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 1.270 -9.366 1.583 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 2.276 -7.655 2.904 0.00 0.00 -0.370 N ATOM 128 H LIG 1 2.433 -7.336 3.853 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 2.841 -8.475 2.723 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 16 119 TORSDOF 32