REMARK Name = BDB061484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.408 1.641 -1.607 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.871 1.151 -1.513 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.727 1.662 -2.247 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.289 0.121 -0.739 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.233 -0.143 -0.999 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.588 -0.825 0.136 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.930 -1.945 -0.703 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.223 -2.144 -1.887 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.987 -2.754 -0.140 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.637 -3.467 -0.779 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.429 -2.745 1.221 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.147 -1.900 1.330 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.087 -0.997 2.172 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.046 -2.097 0.563 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.293 -1.478 0.837 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.697 -3.224 -0.309 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.037 -4.314 0.521 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.505 -5.422 0.638 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.196 -4.057 1.216 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.177 -2.970 1.097 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.762 -2.913 2.505 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.831 -4.384 2.910 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.201 -3.319 -0.024 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.926 -4.047 -0.979 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.392 -2.629 -0.049 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.609 -2.443 -1.021 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.581 -3.241 0.565 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.638 -2.135 0.821 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.380 -1.177 1.551 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 7.855 -2.239 0.188 0.00 0.00 -0.302 N ATOM 31 H LIG 1 7.970 -2.915 -0.557 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 8.828 -1.141 0.207 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.747 -0.458 -1.172 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.333 -0.956 -2.141 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.982 0.648 -1.348 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.938 1.005 -2.301 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.312 1.483 -0.346 0.00 0.00 +0.159 C ATOM 38 C LIG 1 6.244 2.329 -1.067 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.285 2.482 -2.292 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.257 2.935 -0.349 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.587 3.453 -0.927 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.016 2.900 1.084 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.526 2.766 1.395 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.978 1.663 1.481 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.756 3.889 1.530 0.00 0.00 -0.305 N ATOM 46 H LIG 1 1.777 3.654 1.646 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.065 5.234 1.054 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.686 5.338 -0.426 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.074 4.486 -1.235 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.916 6.354 -0.903 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.807 6.303 -1.911 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.307 7.504 -0.232 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.217 7.165 0.798 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.446 7.016 0.051 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.341 5.348 -0.675 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.486 5.165 -1.656 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.358 5.443 -2.850 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.688 4.688 -1.229 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.400 4.715 -1.950 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.074 4.269 0.121 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.551 2.862 0.478 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.999 2.673 1.569 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.607 -5.000 2.245 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.719 1.773 -0.324 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.284 0.947 0.072 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 2.369 8.461 0.341 0.00 0.00 +0.232 C ATOM 67 O LIG 1 3.539 8.145 0.554 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 1.938 9.725 0.635 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.089 10.109 0.237 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 2.652 10.387 0.919 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.310 2.343 0.444 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.146 3.301 -0.418 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 10.225 4.020 0.400 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.642 4.728 1.522 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.837 4.298 2.419 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 9.238 6.013 1.562 0.00 0.00 +0.188 C ATOM 77 N LIG 1 8.942 6.624 2.653 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 9.071 5.990 3.442 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 9.152 6.678 0.397 0.00 0.00 -0.370 N ATOM 80 H LIG 1 8.698 7.572 0.550 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 8.700 6.166 -0.348 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.594 4.319 0.344 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -6.136 5.730 0.362 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.915 6.208 -0.703 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -7.406 7.516 -0.690 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -7.117 8.345 0.389 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -6.349 7.887 1.452 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -5.862 6.581 1.441 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -7.580 9.627 0.443 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -8.105 9.800 -0.356 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 6.073 -4.522 -0.141 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.161 -4.448 -1.672 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.959 -5.631 -2.230 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 6.937 -5.652 -3.757 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.774 -6.736 -4.250 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 7.729 -6.768 -5.271 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.750 -6.561 -4.014 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 10.237 -1.692 0.390 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 11.229 -0.560 0.350 0.00 0.00 +0.307 C ATOM 100 O LIG 1 11.545 0.090 1.334 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 11.714 -0.292 -0.884 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 11.268 -0.772 -1.619 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.005 -2.717 -1.568 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -0.082 -3.702 -2.741 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -1.284 -3.441 -3.655 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -2.555 -3.641 -2.970 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -3.190 -2.854 -3.067 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -3.169 -4.849 -2.965 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -2.624 -5.949 -3.326 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -3.268 -6.723 -3.170 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -4.422 -4.784 -2.478 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -5.037 -5.533 -2.763 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -4.886 -3.878 -2.566 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -3.258 -4.164 1.786 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -4.581 -4.727 2.263 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -5.421 -5.419 1.375 0.00 0.00 +0.012 A ATOM 117 C LIG 1 -6.686 -5.877 1.778 0.00 0.00 -0.018 A ATOM 118 C LIG 1 -7.115 -5.643 3.103 0.00 0.00 -0.018 A ATOM 119 C LIG 1 -8.384 -6.090 3.506 0.00 0.00 +0.008 A ATOM 120 C LIG 1 -9.220 -6.764 2.615 0.00 0.00 +0.001 A ATOM 121 C LIG 1 -8.796 -6.998 1.309 0.00 0.00 +0.001 A ATOM 122 C LIG 1 -6.265 -4.964 3.991 0.00 0.00 +0.009 A ATOM 123 C LIG 1 -7.538 -6.558 0.893 0.00 0.00 +0.008 A ATOM 124 C LIG 1 -5.012 -4.510 3.576 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 125 ATOM 125 C LIG 1 -6.601 -1.435 1.123 0.00 0.00 +0.033 C BRANCH 125 126 ATOM 126 C LIG 1 -7.045 -0.428 2.195 0.00 0.00 +0.023 C BRANCH 126 127 ATOM 127 C LIG 1 -7.680 -1.106 3.410 0.00 0.00 +0.115 C BRANCH 127 128 ATOM 128 N LIG 1 -8.855 -1.859 3.029 0.00 0.00 -0.356 N ATOM 129 H LIG 1 -9.470 -1.371 2.385 0.00 0.00 +0.162 HD BRANCH 128 130 ATOM 130 C LIG 1 -9.552 -2.647 3.874 0.00 0.00 +0.188 C ATOM 131 N LIG 1 -9.277 -2.975 5.081 0.00 0.00 -0.269 NA ATOM 132 H LIG 1 -8.398 -2.534 5.360 0.00 0.00 +0.190 HD BRANCH 130 133 ATOM 133 N LIG 1 -10.665 -3.129 3.287 0.00 0.00 -0.370 N ATOM 134 H LIG 1 -10.452 -3.550 2.390 0.00 0.00 +0.159 HD ATOM 135 H LIG 1 -11.082 -3.825 3.899 0.00 0.00 +0.159 HD ENDBRANCH 130 133 ENDBRANCH 128 130 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 6 125 BRANCH 1 136 ATOM 136 C LIG 1 -3.565 0.804 -2.586 0.00 0.00 +0.034 C BRANCH 136 138 ATOM 137 C LIG 1 -3.214 -0.123 -4.903 0.00 0.00 +0.007 C ATOM 138 C LIG 1 -4.089 0.788 -4.039 0.00 0.00 -0.015 C ATOM 139 C LIG 1 -4.134 2.184 -4.665 0.00 0.00 +0.007 C ENDBRANCH 136 138 ENDBRANCH 1 136 TORSDOF 34