REMARK Name = BDB061479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.926 1.562 -1.661 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.412 1.241 -1.714 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.687 1.723 -2.591 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.762 0.534 -0.748 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -2.797 0.417 -1.048 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.160 -0.464 0.269 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.165 -1.850 -0.407 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.810 -2.058 -1.438 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.409 -2.864 0.095 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.643 -3.757 -0.347 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.670 -2.952 1.358 0.00 0.00 +0.165 C ATOM 12 C LIG 1 -1.301 -2.240 1.329 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.025 -1.418 2.209 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.335 -2.515 0.413 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.500 -1.952 0.549 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.408 -3.286 -0.824 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.034 -4.787 -0.703 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.694 -5.582 -1.390 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.021 -5.253 0.042 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.052 -4.536 0.816 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.680 -5.650 1.661 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.601 -6.871 0.757 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.101 -3.898 -0.119 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.055 -4.053 -1.345 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.095 -3.117 0.377 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.682 -2.728 -0.361 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.457 -2.740 1.740 0.00 0.00 +0.159 C ATOM 28 C LIG 1 3.970 -1.322 2.088 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.392 -1.137 3.166 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.139 -0.218 1.314 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.663 0.541 1.794 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 5.280 0.313 0.529 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.663 -0.396 -0.788 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.730 -1.620 -0.886 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.041 0.335 -1.877 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.091 -0.249 -2.707 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.910 1.782 -2.098 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.430 2.093 -2.464 0.00 0.00 +0.234 C ATOM 39 O LIG 1 3.619 1.184 -2.653 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.953 3.364 -2.476 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.969 3.401 -2.733 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.638 4.646 -2.346 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.354 4.788 -1.004 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.561 4.546 -0.908 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.644 5.020 0.131 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.207 5.010 0.979 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.213 5.215 0.303 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.787 6.640 -0.062 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.399 7.302 -0.908 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.669 7.200 0.470 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.540 8.154 0.142 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.765 6.770 1.548 0.00 0.00 +0.168 C ATOM 53 C LIG 1 0.100 5.405 1.309 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.444 5.216 2.296 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.542 4.505 1.026 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.996 5.548 0.004 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.293 6.503 -0.336 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.221 5.402 -0.576 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.444 6.104 -1.283 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.161 4.284 -0.476 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.815 4.105 -1.858 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -6.027 5.070 -2.594 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.275 -6.689 0.051 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.203 2.862 -2.279 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.430 2.879 -3.266 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.483 6.830 2.910 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.694 6.699 3.051 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.688 6.987 4.010 0.00 0.00 -0.328 N ATOM 69 H LIG 1 1.139 6.860 4.906 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.313 6.832 3.958 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.899 2.224 -3.182 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.361 1.819 -2.923 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.937 2.397 -1.627 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.268 1.860 -1.393 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.730 1.474 -2.207 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 10.876 1.699 -0.203 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.998 1.094 -0.052 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.339 0.772 -0.962 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.264 2.203 0.885 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.944 2.211 1.640 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.927 3.148 0.726 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 -6.211 4.452 0.636 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -7.060 5.702 0.567 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -6.527 6.946 0.944 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -7.312 8.100 0.908 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -8.640 8.007 0.512 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -9.190 6.785 0.141 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -8.399 5.636 0.158 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -9.447 9.100 0.495 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -8.884 9.889 0.424 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 5.958 -2.913 2.003 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 6.441 -4.356 1.777 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 7.966 -4.452 1.858 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 8.502 -5.762 1.281 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 8.050 -6.929 2.027 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.450 -6.904 2.966 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.431 -7.760 1.582 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 6.537 0.566 1.374 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 6.545 1.955 1.969 0.00 0.00 +0.307 C ATOM 100 O LIG 1 5.653 2.775 1.839 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 7.679 2.226 2.655 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 8.373 1.539 2.590 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 0.328 -2.544 -1.952 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.384 -3.283 -3.298 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -0.988 -3.603 -3.902 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -0.853 -4.444 -5.079 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -0.471 -3.934 -5.873 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -0.312 -5.685 -5.078 0.00 0.00 +0.188 C ATOM 109 N LIG 1 0.457 -6.050 -6.042 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 0.719 -7.021 -5.834 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -0.671 -6.526 -4.090 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -0.438 -6.150 -3.166 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -1.687 -6.534 -4.029 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 -2.495 -4.396 1.843 0.00 0.00 +0.087 C BRANCH 114 115 ATOM 115 C LIG 1 -3.840 -4.996 2.163 0.00 0.00 +0.044 A ATOM 116 N LIG 1 -4.599 -5.360 1.097 0.00 0.00 -0.260 NA ATOM 117 C LIG 1 -5.846 -5.815 1.352 0.00 0.00 +0.111 A ATOM 118 C LIG 1 -6.379 -5.920 2.623 0.00 0.00 +0.020 A ATOM 119 C LIG 1 -5.585 -5.547 3.702 0.00 0.00 +0.003 A ATOM 120 C LIG 1 -4.296 -5.078 3.474 0.00 0.00 +0.023 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -5.452 -0.156 1.034 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -5.653 -1.011 2.292 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.909 -0.579 3.049 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -7.078 -1.362 4.256 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -6.286 -1.314 4.883 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -7.842 -2.468 4.383 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -7.646 -3.383 5.260 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -6.821 -3.153 5.820 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -8.883 -2.597 3.543 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -9.404 -1.738 3.429 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -9.496 -3.332 3.881 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -6.843 0.455 -2.215 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -5.646 0.289 -4.512 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -6.949 0.179 -3.736 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -8.058 0.997 -4.411 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34