REMARK Name = BDB058271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 -0.650 -1.560 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.341 0.283 -0.963 0.00 0.00 +0.229 C ATOM 3 N LIG 1 -2.443 -0.751 -1.050 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -2.890 -1.621 -1.336 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.049 1.436 -1.254 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.712 -0.096 -0.370 0.00 0.00 +0.204 C BRANCH 6 7 ATOM 7 N LIG 1 -5.141 -1.544 -0.332 0.00 0.00 -0.171 NA BRANCH 7 8 ATOM 8 S LIG 1 -5.288 -2.222 -1.895 0.00 0.00 +0.029 S ATOM 9 O LIG 1 -3.945 -2.587 -2.308 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -6.089 -1.323 -2.704 0.00 0.00 -0.158 OA ATOM 11 C LIG 1 -6.234 -3.714 -1.655 0.00 0.00 +0.215 C ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 -4.411 -2.349 0.698 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -5.310 -2.697 1.911 0.00 0.00 +0.089 C BRANCH 13 15 ATOM 14 C LIG 1 -7.806 -3.073 1.562 0.00 0.00 +0.229 C ATOM 15 N LIG 1 -6.482 -3.461 1.515 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -6.369 -4.412 1.176 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -8.640 -3.921 1.252 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -8.139 -1.653 2.024 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 N LIG 1 -9.592 -1.333 1.882 0.00 0.00 -0.171 NA BRANCH 19 20 ATOM 20 S LIG 1 -10.430 -1.098 3.344 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -9.573 -0.286 4.180 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -11.782 -0.693 3.043 0.00 0.00 -0.158 OA ATOM 23 C LIG 1 -10.489 -2.754 4.004 0.00 0.00 +0.215 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -9.872 -0.309 0.816 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -11.085 -0.723 -0.055 0.00 0.00 +0.093 C BRANCH 25 27 ATOM 26 C LIG 1 -12.567 1.189 0.582 0.00 0.00 +0.229 C ATOM 27 N LIG 1 -12.358 -0.153 0.404 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -12.973 -0.789 0.915 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -11.730 2.047 0.269 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -13.882 1.582 1.242 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 N LIG 1 -15.125 0.916 0.788 0.00 0.00 -0.171 NA BRANCH 31 32 ATOM 32 S LIG 1 -15.542 -0.480 1.653 0.00 0.00 +0.029 S ATOM 33 O LIG 1 -14.851 -1.581 1.010 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 -15.331 -0.239 3.067 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 -17.295 -0.600 1.361 0.00 0.00 +0.215 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -15.292 0.860 -0.703 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 -16.305 1.936 -1.189 0.00 0.00 +0.089 C BRANCH 37 40 ATOM 38 C LIG 1 -15.256 5.551 -0.570 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -16.121 4.324 -0.481 0.00 0.00 +0.210 C ATOM 40 N LIG 1 -15.656 3.249 -1.204 0.00 0.00 -0.311 N ATOM 41 H LIG 1 -14.772 3.341 -1.695 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -17.156 4.303 0.180 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 -16.816 1.550 -2.594 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -18.070 2.275 -3.132 0.00 0.00 -0.015 C ATOM 45 C LIG 1 -17.784 3.690 -3.643 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -19.231 2.287 -2.138 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 47 ATOM 47 C LIG 1 -10.817 -0.420 -1.549 0.00 0.00 +0.058 C BRANCH 47 48 ATOM 48 C LIG 1 -11.784 -1.118 -2.486 0.00 0.00 -0.046 A ATOM 49 C LIG 1 -12.698 -0.381 -3.256 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -13.590 -1.022 -4.110 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -13.580 -2.414 -4.206 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -12.675 -3.157 -3.461 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -11.773 -2.520 -2.607 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 25 47 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 15 BRANCH 13 54 ATOM 54 C LIG 1 -4.455 -3.419 2.983 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 -5.157 -4.487 3.822 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 C LIG 1 -6.334 -3.980 4.611 0.00 0.00 +0.305 C ATOM 57 O LIG 1 -6.550 -2.810 4.970 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 -7.178 -4.978 4.934 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 -7.868 -4.581 5.512 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 13 54 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C LIG 1 -0.227 0.524 -1.011 0.00 0.00 +0.060 C BRANCH 60 61 ATOM 61 C LIG 1 -0.174 0.743 0.476 0.00 0.00 -0.021 A ATOM 62 C LIG 1 0.068 2.021 1.081 0.00 0.00 +0.003 A ATOM 63 C LIG 1 0.033 1.856 2.467 0.00 0.00 +0.047 A ATOM 64 C LIG 1 0.207 2.909 3.370 0.00 0.00 +0.026 A ATOM 65 C LIG 1 0.430 4.184 2.837 0.00 0.00 +0.002 A ATOM 66 C LIG 1 0.482 4.389 1.458 0.00 0.00 +0.001 A ATOM 67 N LIG 1 -0.200 0.523 2.697 0.00 0.00 -0.360 N ATOM 68 H LIG 1 -0.282 0.107 3.621 0.00 0.00 +0.165 HD ATOM 69 C LIG 1 0.302 3.320 0.574 0.00 0.00 +0.010 A ATOM 70 C LIG 1 -0.326 -0.157 1.509 0.00 0.00 +0.087 A ENDBRANCH 60 61 ENDBRANCH 1 60 BRANCH 1 71 ATOM 71 C LIG 1 -0.412 -2.048 -1.407 0.00 0.00 +0.132 C BRANCH 71 72 ATOM 72 N LIG 1 1.088 -2.067 -1.433 0.00 0.00 -0.171 NA BRANCH 72 73 ATOM 73 S LIG 1 1.795 -2.648 -2.897 0.00 0.00 +0.029 S ATOM 74 O LIG 1 3.217 -2.448 -2.769 0.00 0.00 -0.158 OA ATOM 75 O LIG 1 1.217 -3.962 -3.136 0.00 0.00 -0.158 OA ATOM 76 C LIG 1 1.186 -1.505 -4.119 0.00 0.00 +0.215 C ENDBRANCH 72 73 BRANCH 72 77 ATOM 77 C LIG 1 1.605 -2.891 -0.271 0.00 0.00 +0.204 C BRANCH 77 78 ATOM 78 C LIG 1 2.970 -2.477 0.231 0.00 0.00 +0.229 C ATOM 79 N LIG 1 3.153 -1.111 0.310 0.00 0.00 -0.310 N ATOM 80 H LIG 1 2.539 -0.601 -0.323 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 3.771 -3.303 0.674 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 4.455 -0.511 0.604 0.00 0.00 +0.089 C BRANCH 82 83 ATOM 83 C LIG 1 4.329 1.032 0.675 0.00 0.00 +0.023 C BRANCH 83 84 ATOM 84 C LIG 1 4.138 1.727 -0.685 0.00 0.00 +0.003 C BRANCH 84 85 ATOM 85 C LIG 1 5.363 1.585 -1.599 0.00 0.00 +0.015 C BRANCH 85 86 ATOM 86 C LIG 1 5.129 0.577 -2.724 0.00 0.00 +0.077 C BRANCH 86 87 ATOM 87 N LIG 1 6.391 0.231 -3.379 0.00 0.00 -0.330 NA ATOM 88 H LIG 1 7.012 -0.223 -2.706 0.00 0.00 +0.118 HD ATOM 89 H LIG 1 6.192 -0.504 -4.065 0.00 0.00 +0.118 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 BRANCH 82 90 ATOM 90 C LIG 1 5.121 -1.037 1.920 0.00 0.00 +0.131 C BRANCH 90 91 ATOM 91 N LIG 1 6.605 -1.231 1.730 0.00 0.00 -0.171 NA BRANCH 91 92 ATOM 92 S LIG 1 7.456 -1.390 3.231 0.00 0.00 +0.029 S ATOM 93 O LIG 1 6.576 -2.008 4.200 0.00 0.00 -0.158 OA ATOM 94 O LIG 1 8.773 -1.914 2.935 0.00 0.00 -0.158 OA ATOM 95 C LIG 1 7.641 0.328 3.681 0.00 0.00 +0.215 C ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 C LIG 1 6.905 -2.389 0.795 0.00 0.00 +0.204 C BRANCH 96 97 ATOM 97 C LIG 1 8.072 -2.035 -0.124 0.00 0.00 +0.229 C ATOM 98 N LIG 1 8.422 -0.693 -0.090 0.00 0.00 -0.310 N ATOM 99 H LIG 1 7.938 -0.198 0.652 0.00 0.00 +0.149 HD ATOM 100 O LIG 1 8.647 -2.846 -0.864 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 C LIG 1 9.787 -0.258 -0.431 0.00 0.00 +0.089 C BRANCH 101 102 ATOM 102 C LIG 1 9.780 1.279 -0.596 0.00 0.00 +0.026 C BRANCH 102 103 ATOM 103 C LIG 1 10.131 1.739 -2.033 0.00 0.00 -0.015 C ATOM 104 C LIG 1 9.246 2.906 -2.466 0.00 0.00 +0.007 C ATOM 105 C LIG 1 11.598 2.170 -2.118 0.00 0.00 +0.007 C ENDBRANCH 102 103 ENDBRANCH 101 102 BRANCH 101 106 ATOM 106 C LIG 1 10.759 -0.761 0.666 0.00 0.00 +0.131 C BRANCH 106 107 ATOM 107 N LIG 1 12.200 -0.382 0.443 0.00 0.00 -0.171 NA BRANCH 107 108 ATOM 108 S LIG 1 13.242 -1.722 0.182 0.00 0.00 +0.033 S ATOM 109 O LIG 1 12.984 -2.663 1.257 0.00 0.00 -0.158 OA ATOM 110 O LIG 1 14.582 -1.182 0.005 0.00 0.00 -0.158 OA BRANCH 108 111 ATOM 111 C LIG 1 12.710 -2.444 -1.370 0.00 0.00 +0.188 C BRANCH 111 112 ATOM 112 C LIG 1 12.648 -1.516 -2.585 0.00 0.00 +0.005 C ATOM 113 C LIG 1 12.185 -2.330 -3.804 0.00 0.00 +0.009 C ATOM 114 C LIG 1 13.955 -0.797 -2.918 0.00 0.00 +0.009 C ENDBRANCH 111 112 ENDBRANCH 108 111 ENDBRANCH 107 108 BRANCH 107 115 ATOM 115 C LIG 1 12.700 0.486 1.589 0.00 0.00 +0.204 C BRANCH 115 116 ATOM 116 C LIG 1 13.518 1.705 1.210 0.00 0.00 +0.229 C ATOM 117 N LIG 1 14.524 1.504 0.300 0.00 0.00 -0.310 N ATOM 118 H LIG 1 14.686 0.538 -0.008 0.00 0.00 +0.149 HD ATOM 119 O LIG 1 13.331 2.792 1.768 0.00 0.00 -0.274 OA BRANCH 117 120 ATOM 120 C LIG 1 15.502 2.511 -0.082 0.00 0.00 +0.086 C ATOM 121 C LIG 1 14.858 3.635 -0.895 0.00 0.00 +0.029 C BRANCH 120 122 ATOM 122 C LIG 1 16.319 3.069 1.110 0.00 0.00 +0.131 C BRANCH 122 123 ATOM 123 N LIG 1 16.949 2.039 1.994 0.00 0.00 -0.171 NA BRANCH 123 124 ATOM 124 S LIG 1 17.107 2.326 3.640 0.00 0.00 +0.029 S ATOM 125 O LIG 1 16.263 3.445 4.000 0.00 0.00 -0.158 OA ATOM 126 O LIG 1 17.024 1.058 4.332 0.00 0.00 -0.158 OA ATOM 127 C LIG 1 18.778 2.906 3.800 0.00 0.00 +0.215 C ENDBRANCH 123 124 BRANCH 123 128 ATOM 128 C LIG 1 17.599 0.852 1.399 0.00 0.00 +0.204 C BRANCH 128 129 ATOM 129 C LIG 1 18.983 1.044 0.801 0.00 0.00 +0.226 C ATOM 130 O LIG 1 19.564 0.163 0.148 0.00 0.00 -0.275 OA ATOM 131 N LIG 1 19.574 2.260 0.877 0.00 0.00 -0.328 N ATOM 132 H LIG 1 19.003 3.079 0.720 0.00 0.00 +0.145 HD ATOM 133 H LIG 1 20.455 2.296 0.367 0.00 0.00 +0.145 HD ENDBRANCH 128 129 ENDBRANCH 123 128 ENDBRANCH 122 123 ENDBRANCH 120 122 ENDBRANCH 117 120 ENDBRANCH 115 116 ENDBRANCH 107 115 ENDBRANCH 106 107 ENDBRANCH 101 106 ENDBRANCH 98 101 ENDBRANCH 96 97 ENDBRANCH 91 96 ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 79 82 ENDBRANCH 77 78 ENDBRANCH 72 77 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 61