REMARK Name = BDB061528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.981 1.184 0.787 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.489 -0.263 0.939 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -8.569 -0.526 1.470 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.645 -1.283 0.569 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.943 -2.097 1.105 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.549 -1.705 -0.847 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.724 -3.003 -0.965 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.135 -3.939 -1.659 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.495 -3.145 -0.407 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.049 -4.011 -0.680 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.676 -2.208 0.380 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.585 -1.687 -0.582 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.635 -0.548 -1.048 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.669 -2.561 -1.109 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.334 -2.215 -1.990 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.617 -3.204 -0.321 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.844 -2.644 -0.374 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.635 -3.066 0.481 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.312 -1.781 -1.336 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.772 -1.627 -1.487 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.950 -0.826 -2.779 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.656 -0.032 -2.884 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.411 -0.869 -0.304 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.910 0.163 0.158 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.610 -1.267 0.221 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.819 -0.736 1.057 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.373 -2.520 0.044 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.983 -2.580 -1.375 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.509 -3.284 -2.265 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 7.040 -1.768 -1.672 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.389 -1.872 -2.624 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.857 -0.943 -0.777 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.554 0.129 -1.642 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.890 -0.106 -2.804 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 8.886 1.324 -1.076 0.00 0.00 -0.302 N ATOM 36 H LIG 1 9.376 1.925 -1.746 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 8.062 2.085 -0.130 0.00 0.00 +0.159 C ATOM 38 C LIG 1 8.166 3.578 -0.507 0.00 0.00 +0.234 C ATOM 39 O LIG 1 9.114 3.987 -1.188 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 7.263 4.466 -0.010 0.00 0.00 -0.303 N ATOM 41 H LIG 1 7.427 5.408 -0.374 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.858 4.215 0.349 0.00 0.00 +0.156 C ATOM 43 C LIG 1 5.591 4.779 1.735 0.00 0.00 +0.038 C ATOM 44 C LIG 1 4.999 4.916 -0.725 0.00 0.00 +0.233 C ATOM 45 O LIG 1 5.459 5.859 -1.381 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 3.724 4.505 -0.980 0.00 0.00 -0.305 N ATOM 47 H LIG 1 3.245 5.138 -1.623 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 2.879 3.594 -0.221 0.00 0.00 +0.200 C ATOM 49 C LIG 1 1.916 4.429 0.620 0.00 0.00 +0.231 C ATOM 50 O LIG 1 2.319 5.125 1.559 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 0.598 4.536 0.278 0.00 0.00 -0.302 N ATOM 52 H LIG 1 0.181 5.312 0.781 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -0.062 4.089 -0.960 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -1.586 4.185 -0.748 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -2.610 3.366 -2.016 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -4.244 3.838 -1.353 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -5.411 3.239 -2.133 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -5.310 2.675 -3.220 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -6.662 3.356 -1.584 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -7.401 2.987 -2.180 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -7.061 4.063 -0.359 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -8.283 3.334 0.246 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -9.404 3.846 0.297 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 0.614 -0.990 -2.331 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -8.139 2.075 0.750 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -9.009 1.680 1.105 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 0.411 4.980 -2.134 0.00 0.00 +0.232 C ATOM 68 O LIG 1 1.197 5.916 -2.005 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -0.026 4.631 -3.375 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.183 5.274 -4.134 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -0.842 4.034 -3.497 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 37 72 ATOM 72 C LIG 1 8.456 1.846 1.334 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 9.780 2.466 1.812 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 11.023 2.050 1.022 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 12.227 2.538 1.663 0.00 0.00 -0.356 N ATOM 76 H LIG 1 12.666 1.881 2.292 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 12.634 3.819 1.751 0.00 0.00 +0.188 C ATOM 78 N LIG 1 13.563 4.215 2.546 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 13.921 3.414 3.068 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 12.023 4.722 0.962 0.00 0.00 -0.370 N ATOM 81 H LIG 1 12.512 5.608 0.984 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 11.846 4.423 0.013 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 37 72 BRANCH 61 83 ATOM 83 C LIG 1 -7.350 5.548 -0.648 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -7.138 6.419 0.571 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.904 7.047 0.799 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -5.717 7.851 1.927 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -6.756 8.026 2.829 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -7.984 7.401 2.632 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -8.171 6.603 1.502 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -6.541 8.833 3.907 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -7.406 9.101 4.256 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 27 92 ATOM 92 C LIG 1 4.584 -3.780 0.424 0.00 0.00 +0.032 C BRANCH 92 93 ATOM 93 C LIG 1 5.477 -5.000 0.681 0.00 0.00 +0.003 C BRANCH 93 94 ATOM 94 C LIG 1 4.642 -6.263 0.938 0.00 0.00 +0.015 C BRANCH 94 95 ATOM 95 C LIG 1 4.110 -6.891 -0.355 0.00 0.00 +0.077 C BRANCH 95 96 ATOM 96 N LIG 1 3.137 -7.931 -0.053 0.00 0.00 -0.330 NA ATOM 97 H LIG 1 2.897 -8.430 -0.913 0.00 0.00 +0.118 HD ATOM 98 H LIG 1 3.560 -8.646 0.551 0.00 0.00 +0.118 HD ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 27 92 BRANCH 32 99 ATOM 99 C LIG 1 8.881 -1.774 -0.002 0.00 0.00 +0.152 C BRANCH 99 100 ATOM 100 C LIG 1 10.129 -2.054 -0.786 0.00 0.00 +0.307 C ATOM 101 O LIG 1 11.208 -1.513 -0.615 0.00 0.00 -0.251 OA BRANCH 100 102 ATOM 102 O LIG 1 9.952 -2.995 -1.725 0.00 0.00 -0.481 OA ATOM 103 H LIG 1 10.798 -3.026 -2.224 0.00 0.00 +0.295 HD ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 32 99 BRANCH 16 104 ATOM 104 C LIG 1 -0.648 -4.711 -0.648 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 0.138 -5.591 0.333 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 -0.326 -7.051 0.289 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 0.468 -7.843 1.212 0.00 0.00 -0.356 N ATOM 108 H LIG 1 1.450 -7.870 0.897 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 0.102 -9.085 1.601 0.00 0.00 +0.188 C ATOM 110 N LIG 1 0.929 -10.068 1.585 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 0.449 -10.912 1.906 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 -1.169 -9.200 2.029 0.00 0.00 -0.370 N ATOM 113 H LIG 1 -1.347 -10.015 2.604 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 -1.463 -8.357 2.512 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 16 104 BRANCH 11 115 ATOM 115 C LIG 1 -3.199 -2.861 1.679 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -4.334 -3.102 2.652 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -5.119 -4.261 2.559 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -6.194 -4.463 3.424 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -6.494 -3.511 4.393 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -5.717 -2.359 4.501 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.640 -2.156 3.637 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 6 122 ATOM 122 C LIG 1 -6.036 -0.625 -1.808 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -5.776 -1.068 -3.254 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -7.033 -1.569 -3.969 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -6.787 -1.623 -5.396 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -5.875 -1.990 -5.648 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -7.729 -1.880 -6.327 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -8.997 -1.978 -6.174 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -9.232 -1.847 -5.190 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -7.196 -2.023 -7.554 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -7.937 -2.033 -8.249 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -6.486 -1.343 -7.777 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -5.943 1.534 1.869 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -7.543 2.197 3.773 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -6.343 1.354 3.347 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -5.141 1.719 4.227 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34