REMARK Name = BDB061514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.003 2.200 0.487 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.943 1.286 -0.330 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.801 1.738 -1.089 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.762 -0.066 -0.282 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.332 -0.596 -0.936 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.073 -0.838 0.745 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.697 -2.229 0.193 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.322 -2.742 -0.736 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.681 -2.929 0.785 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.542 -3.864 0.406 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.656 -2.389 1.684 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.482 -1.716 0.932 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.044 -0.632 1.345 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.823 -2.269 -0.123 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.132 -1.631 -0.499 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.178 -3.418 -0.963 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.992 -4.750 -0.196 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.925 -5.569 -0.212 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.159 -5.021 0.516 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.467 -4.335 0.523 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.168 -4.878 1.783 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.117 -5.724 2.499 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.263 -4.702 -0.747 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.863 -5.554 -1.546 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.408 -4.042 -1.058 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.759 -4.270 -1.984 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.388 -3.368 -0.188 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.931 -2.131 -0.951 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.635 -1.957 -2.139 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.769 -1.223 -0.354 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.931 -0.442 -0.984 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.189 -1.107 1.043 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.992 0.214 1.824 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.787 0.113 3.043 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.095 1.478 1.354 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.816 2.115 2.105 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.249 2.156 0.066 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.976 1.962 -0.774 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.922 1.096 -1.649 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.845 2.681 -0.503 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.075 2.413 -1.109 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.749 3.974 0.151 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.611 3.880 1.674 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.548 3.495 2.378 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.429 4.196 2.270 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.412 4.028 3.276 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 1.164 4.570 1.657 0.00 0.00 +0.200 C ATOM 48 C LIG 1 0.224 5.116 2.737 0.00 0.00 +0.231 C ATOM 49 O LIG 1 -0.009 4.451 3.752 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -0.338 6.348 2.593 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.846 6.664 3.417 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.032 7.412 1.645 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.673 7.246 0.290 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.423 7.790 0.255 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -3.199 6.403 -0.635 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.499 5.986 -1.923 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.514 6.551 -2.394 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.984 4.884 -2.574 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.354 4.557 -3.298 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.973 3.904 -2.080 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.188 2.847 -1.282 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.055 2.506 -1.641 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.218 -6.192 1.373 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.683 2.236 -0.172 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.009 1.561 0.177 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.175 8.780 2.328 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.412 8.893 3.530 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.009 9.893 1.560 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.229 10.756 2.037 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.277 9.874 0.587 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 5.475 -4.397 0.181 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 6.465 -4.673 -0.962 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 7.497 -5.741 -0.594 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 8.490 -5.949 -1.741 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 9.475 -6.969 -1.405 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 9.000 -7.853 -1.218 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 9.966 -6.715 -0.551 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 27 71 BRANCH 60 78 ATOM 78 C LIG 1 -4.702 3.239 -3.259 0.00 0.00 +0.067 C BRANCH 78 79 ATOM 79 C LIG 1 -5.694 4.176 -3.914 0.00 0.00 -0.045 A ATOM 80 C LIG 1 -5.294 5.035 -4.949 0.00 0.00 +0.007 A ATOM 81 C LIG 1 -6.203 5.925 -5.528 0.00 0.00 +0.045 A ATOM 82 C LIG 1 -7.515 5.955 -5.069 0.00 0.00 +0.117 A ATOM 83 C LIG 1 -7.937 5.106 -4.054 0.00 0.00 +0.045 A ATOM 84 C LIG 1 -7.026 4.221 -3.474 0.00 0.00 +0.007 A BRANCH 82 85 ATOM 85 O LIG 1 -8.434 6.811 -5.605 0.00 0.00 -0.507 OA ATOM 86 H LIG 1 -7.976 7.417 -6.207 0.00 0.00 +0.292 HD ENDBRANCH 82 85 ENDBRANCH 78 79 ENDBRANCH 60 78 BRANCH 37 87 ATOM 87 C LIG 1 7.517 1.827 -0.724 0.00 0.00 +0.033 C BRANCH 87 88 ATOM 88 C LIG 1 8.809 2.359 -0.093 0.00 0.00 +0.023 C BRANCH 88 89 ATOM 89 C LIG 1 9.004 3.868 -0.257 0.00 0.00 +0.115 C BRANCH 89 90 ATOM 90 N LIG 1 10.335 4.254 0.190 0.00 0.00 -0.356 N ATOM 91 H LIG 1 10.470 4.088 1.183 0.00 0.00 +0.162 HD BRANCH 90 92 ATOM 92 C LIG 1 11.463 4.114 -0.542 0.00 0.00 +0.188 C ATOM 93 N LIG 1 12.634 3.954 -0.043 0.00 0.00 -0.269 NA ATOM 94 H LIG 1 12.573 3.930 0.977 0.00 0.00 +0.190 HD BRANCH 92 95 ATOM 95 N LIG 1 11.335 4.184 -1.879 0.00 0.00 -0.370 N ATOM 96 H LIG 1 10.794 4.984 -2.175 0.00 0.00 +0.159 HD ATOM 97 H LIG 1 12.264 4.217 -2.293 0.00 0.00 +0.159 HD ENDBRANCH 92 95 ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 37 87 BRANCH 32 98 ATOM 98 C LIG 1 7.551 -1.728 1.375 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 8.745 -1.020 0.832 0.00 0.00 +0.307 C ATOM 100 O LIG 1 9.476 -0.264 1.452 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 9.008 -1.335 -0.448 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 9.842 -0.860 -0.657 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.463 -3.358 -2.323 0.00 0.00 +0.032 C BRANCH 103 104 ATOM 104 C LIG 1 -0.896 -4.492 -3.262 0.00 0.00 +0.004 C BRANCH 104 105 ATOM 105 C LIG 1 -0.282 -4.405 -4.667 0.00 0.00 +0.021 C BRANCH 105 106 ATOM 106 C LIG 1 1.228 -4.637 -4.743 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 1.564 -5.943 -4.205 0.00 0.00 -0.356 N ATOM 108 H LIG 1 1.609 -5.921 -3.177 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 2.447 -6.811 -4.746 0.00 0.00 +0.188 C ATOM 110 N LIG 1 3.161 -7.623 -4.050 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 2.949 -7.462 -3.058 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 2.538 -6.834 -6.086 0.00 0.00 -0.370 N ATOM 113 H LIG 1 1.634 -6.800 -6.535 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 3.055 -7.660 -6.373 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 115 ATOM 115 C LIG 1 -2.187 -3.409 2.731 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -3.261 -3.629 3.776 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -4.253 -4.601 3.579 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -5.306 -4.735 4.485 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.376 -3.901 5.599 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.387 -2.940 5.814 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -3.333 -2.803 4.907 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 6 122 ATOM 122 C LIG 1 -5.905 -0.951 2.038 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -7.108 -1.905 2.013 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -8.258 -1.450 1.111 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -9.423 -2.293 1.300 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -9.287 -3.242 0.960 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -10.246 -2.256 2.370 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -10.325 -1.370 3.290 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -9.643 -0.634 3.111 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -11.067 -3.322 2.401 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -11.746 -3.196 3.147 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -11.548 -3.463 1.522 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 -5.619 3.571 0.799 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -6.077 3.253 3.294 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -6.682 3.537 1.919 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -7.419 4.879 1.961 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 35