REMARK Name = BDB061474 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 -4.253 -0.279 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -1.603 -5.046 -1.552 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -2.018 -4.731 -2.675 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -0.893 -6.219 -1.411 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.765 -6.646 -2.330 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.304 -6.364 -0.563 0.00 0.00 +0.159 C ATOM 7 C LIG 1 1.563 -6.355 -1.472 0.00 0.00 +0.237 C ATOM 8 O LIG 1 1.493 -6.819 -2.617 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.765 -5.949 -0.929 0.00 0.00 -0.288 N ATOM 10 C LIG 1 2.956 -4.950 0.128 0.00 0.00 +0.162 C ATOM 11 C LIG 1 4.379 -5.207 0.600 0.00 0.00 +0.033 C ATOM 12 C LIG 1 5.088 -5.887 -0.576 0.00 0.00 +0.021 C ATOM 13 C LIG 1 2.540 -3.564 -0.448 0.00 0.00 +0.234 C ATOM 14 O LIG 1 1.331 -3.275 -0.454 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 3.351 -2.768 -1.215 0.00 0.00 -0.302 N ATOM 16 H LIG 1 2.766 -2.016 -1.580 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 4.742 -2.321 -0.977 0.00 0.00 +0.159 C ATOM 18 C LIG 1 4.648 -1.317 0.212 0.00 0.00 +0.234 C ATOM 19 O LIG 1 4.181 -1.671 1.302 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 4.800 0.041 0.000 0.00 0.00 -0.302 N ATOM 21 H LIG 1 4.320 0.424 0.819 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 6.125 0.725 -0.076 0.00 0.00 +0.169 C ATOM 23 C LIG 1 6.167 1.707 1.145 0.00 0.00 +0.234 C ATOM 24 O LIG 1 5.342 1.601 2.048 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 7.156 2.681 1.156 0.00 0.00 -0.302 N ATOM 26 H LIG 1 7.645 2.866 0.274 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 7.083 3.782 2.132 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.165 4.886 1.554 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.006 5.031 1.940 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.679 5.619 0.495 0.00 0.00 -0.305 N ATOM 31 H LIG 1 7.530 5.297 0.036 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 5.807 6.472 -0.303 0.00 0.00 +0.200 C ATOM 33 C LIG 1 5.273 5.647 -1.478 0.00 0.00 +0.231 C ATOM 34 O LIG 1 5.991 4.827 -2.069 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 3.998 5.853 -1.922 0.00 0.00 -0.305 N ATOM 36 H LIG 1 3.666 5.162 -2.581 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 2.973 6.651 -1.249 0.00 0.00 +0.200 C ATOM 38 C LIG 1 1.625 6.473 -1.958 0.00 0.00 +0.231 C ATOM 39 O LIG 1 1.544 6.113 -3.136 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 0.482 6.601 -1.203 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -0.262 6.162 -1.737 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -0.046 7.904 -0.711 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -1.346 7.616 0.085 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -2.656 6.919 -1.002 0.00 0.00 -0.149 S ATOM 45 C LIG 1 -3.405 5.707 0.149 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -3.908 6.298 1.462 0.00 0.00 +0.223 C ATOM 47 O LIG 1 -3.775 7.483 1.770 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -4.473 5.459 2.379 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -4.688 5.946 3.242 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -5.092 4.117 2.237 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -4.007 3.070 1.937 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -3.122 2.858 2.771 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -3.808 2.572 0.677 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -2.915 2.081 0.717 0.00 0.00 +0.150 HD ATOM 55 C LIG 1 -4.726 1.778 -0.190 0.00 0.00 +0.159 C ATOM 56 C LIG 1 -4.229 0.297 -0.014 0.00 0.00 +0.234 C ATOM 57 O LIG 1 -3.184 0.048 0.580 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -4.934 -0.668 -0.717 0.00 0.00 -0.302 N ATOM 59 H LIG 1 -5.942 -0.545 -0.728 0.00 0.00 +0.150 HD ATOM 60 C LIG 1 -4.435 -2.067 -0.818 0.00 0.00 +0.159 C ATOM 61 C LIG 1 -2.953 -2.060 -1.274 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.569 -1.303 -2.174 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 4.013 -6.133 -1.638 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -2.026 -2.809 -0.596 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -1.113 -2.510 -0.931 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 66 ATOM 66 C LIG 1 0.864 8.758 0.208 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.969 8.410 0.621 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.386 10.000 0.540 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.490 10.381 0.207 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.953 10.566 1.156 0.00 0.00 +0.145 HD ENDBRANCH 42 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.238 -2.795 -1.903 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 -6.719 -2.998 -1.555 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 -7.563 -3.001 -2.832 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 -8.996 -2.877 -2.559 0.00 0.00 -0.356 N ATOM 75 H LIG 1 -9.476 -3.399 -3.285 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 -9.527 -1.648 -2.370 0.00 0.00 +0.188 C ATOM 77 N LIG 1 -9.256 -0.887 -1.353 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 -9.494 0.057 -1.685 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 -10.046 -1.083 -3.477 0.00 0.00 -0.370 N ATOM 80 H LIG 1 -11.057 -1.007 -3.380 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 -9.867 -1.603 -4.331 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 55 82 ATOM 82 C LIG 1 -4.492 2.248 -1.645 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 C LIG 1 -5.696 2.430 -2.593 0.00 0.00 -0.015 C ATOM 84 C LIG 1 -6.679 1.266 -2.615 0.00 0.00 +0.007 C ATOM 85 C LIG 1 -6.451 3.736 -2.361 0.00 0.00 +0.007 C ENDBRANCH 82 83 ENDBRANCH 55 82 BRANCH 50 86 ATOM 86 C LIG 1 -6.382 4.131 1.419 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 -7.352 5.218 1.831 0.00 0.00 -0.045 A ATOM 88 C LIG 1 -7.815 5.316 3.155 0.00 0.00 +0.007 A ATOM 89 C LIG 1 -8.637 6.379 3.540 0.00 0.00 +0.045 A ATOM 90 C LIG 1 -9.014 7.335 2.607 0.00 0.00 +0.117 A ATOM 91 C LIG 1 -8.601 7.234 1.284 0.00 0.00 +0.045 A ATOM 92 C LIG 1 -7.776 6.173 0.894 0.00 0.00 +0.007 A BRANCH 90 93 ATOM 93 O LIG 1 -9.811 8.387 2.950 0.00 0.00 -0.507 OA ATOM 94 H LIG 1 -9.922 8.377 3.916 0.00 0.00 +0.292 HD ENDBRANCH 90 93 ENDBRANCH 86 87 ENDBRANCH 50 86 BRANCH 27 95 ATOM 95 C LIG 1 8.483 4.280 2.543 0.00 0.00 +0.033 C BRANCH 95 96 ATOM 96 C LIG 1 9.404 3.116 2.969 0.00 0.00 +0.023 C BRANCH 96 97 ATOM 97 C LIG 1 10.610 2.971 2.037 0.00 0.00 +0.115 C BRANCH 97 98 ATOM 98 N LIG 1 11.087 1.591 2.054 0.00 0.00 -0.356 N ATOM 99 H LIG 1 11.732 1.447 2.825 0.00 0.00 +0.162 HD BRANCH 98 100 ATOM 100 C LIG 1 11.563 0.972 0.949 0.00 0.00 +0.188 C ATOM 101 N LIG 1 12.729 0.434 0.923 0.00 0.00 -0.269 NA ATOM 102 H LIG 1 12.854 -0.014 0.013 0.00 0.00 +0.190 HD BRANCH 100 103 ATOM 103 N LIG 1 10.746 0.952 -0.125 0.00 0.00 -0.370 N ATOM 104 H LIG 1 11.180 0.805 -1.028 0.00 0.00 +0.159 HD ATOM 105 H LIG 1 10.004 1.644 -0.175 0.00 0.00 +0.159 HD ENDBRANCH 100 103 ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 27 95 BRANCH 22 106 ATOM 106 C LIG 1 6.227 1.509 -1.385 0.00 0.00 +0.152 C BRANCH 106 107 ATOM 107 C LIG 1 7.668 1.575 -1.805 0.00 0.00 +0.307 C ATOM 108 O LIG 1 8.493 2.309 -1.278 0.00 0.00 -0.251 OA BRANCH 107 109 ATOM 109 O LIG 1 8.009 0.729 -2.800 0.00 0.00 -0.481 OA ATOM 110 H LIG 1 7.263 0.368 -3.318 0.00 0.00 +0.295 HD ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 22 106 BRANCH 17 111 ATOM 111 C LIG 1 5.301 -1.704 -2.268 0.00 0.00 +0.032 C BRANCH 111 112 ATOM 112 C LIG 1 5.281 -2.587 -3.519 0.00 0.00 +0.003 C BRANCH 112 113 ATOM 113 C LIG 1 6.528 -3.461 -3.691 0.00 0.00 +0.015 C BRANCH 113 114 ATOM 114 C LIG 1 6.490 -4.212 -5.019 0.00 0.00 +0.077 C BRANCH 114 115 ATOM 115 N LIG 1 5.507 -5.286 -4.979 0.00 0.00 -0.330 NA ATOM 116 H LIG 1 5.320 -5.604 -5.928 0.00 0.00 +0.118 HD ATOM 117 H LIG 1 5.893 -6.092 -4.489 0.00 0.00 +0.118 HD ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 17 111 BRANCH 6 118 ATOM 118 C LIG 1 0.276 -7.718 0.182 0.00 0.00 +0.033 C BRANCH 118 119 ATOM 119 C LIG 1 -0.862 -7.799 1.200 0.00 0.00 +0.023 C BRANCH 119 120 ATOM 120 C LIG 1 -0.681 -8.966 2.174 0.00 0.00 +0.115 C BRANCH 120 121 ATOM 121 N LIG 1 -1.709 -8.941 3.203 0.00 0.00 -0.356 N ATOM 122 H LIG 1 -2.608 -9.240 2.844 0.00 0.00 +0.162 HD BRANCH 121 123 ATOM 123 C LIG 1 -1.907 -7.886 4.035 0.00 0.00 +0.188 C ATOM 124 N LIG 1 -3.103 -7.508 4.301 0.00 0.00 -0.269 NA ATOM 125 H LIG 1 -3.083 -6.674 4.892 0.00 0.00 +0.190 HD BRANCH 123 126 ATOM 126 N LIG 1 -0.788 -7.289 4.486 0.00 0.00 -0.370 N ATOM 127 H LIG 1 -0.908 -6.558 5.178 0.00 0.00 +0.159 HD ATOM 128 H LIG 1 -0.064 -7.951 4.753 0.00 0.00 +0.159 HD ENDBRANCH 123 126 ENDBRANCH 121 123 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 6 118 BRANCH 1 129 ATOM 129 C LIG 1 -3.237 -4.924 0.336 0.00 0.00 +0.067 C BRANCH 129 134 ATOM 130 C LIG 1 -5.265 -3.528 5.627 0.00 0.00 +0.044 C ATOM 131 C LIG 1 -4.721 -3.886 4.280 0.00 0.00 -0.050 A ATOM 132 C LIG 1 -3.404 -3.560 3.930 0.00 0.00 +0.003 A ATOM 133 C LIG 1 -2.901 -3.870 2.661 0.00 0.00 +0.004 A ATOM 134 C LIG 1 -3.713 -4.496 1.708 0.00 0.00 -0.045 A ATOM 135 C LIG 1 -5.029 -4.823 2.066 0.00 0.00 +0.004 A ATOM 136 C LIG 1 -5.535 -4.513 3.333 0.00 0.00 +0.003 A ENDBRANCH 129 134 ENDBRANCH 1 129 TORSDOF 34