REMARK Name = BDB061461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 -1.215 0.865 -0.381 0.00 0.00 -0.302 N ATOM 2 H UNK A 1 -1.198 1.596 -1.100 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 -2.482 0.679 0.119 0.00 0.00 +0.235 C ATOM 4 O UNK A 1 -3.414 1.378 -0.296 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C UNK A 1 -2.705 -0.296 1.297 0.00 0.00 +0.169 C ATOM 6 N UNK A 1 -3.150 0.585 2.402 0.00 0.00 -0.302 N ATOM 7 H UNK A 1 -3.821 1.254 2.030 0.00 0.00 +0.150 HD ATOM 8 C UNK A 1 -2.253 1.285 3.174 0.00 0.00 +0.234 C ATOM 9 O UNK A 1 -2.263 2.519 3.138 0.00 0.00 -0.274 OA ATOM 10 C UNK A 1 -1.271 0.513 4.099 0.00 0.00 +0.159 C ATOM 11 N UNK A 1 -0.332 1.487 4.669 0.00 0.00 -0.302 N ATOM 12 H UNK A 1 -0.774 2.406 4.613 0.00 0.00 +0.150 HD ATOM 13 C UNK A 1 0.926 1.625 4.134 0.00 0.00 +0.236 C ATOM 14 O UNK A 1 1.164 2.602 3.416 0.00 0.00 -0.274 OA ATOM 15 C UNK A 1 2.021 0.593 4.513 0.00 0.00 +0.187 C ATOM 16 N UNK A 1 3.073 0.696 3.478 0.00 0.00 -0.300 N ATOM 17 H UNK A 1 2.806 1.153 2.608 0.00 0.00 +0.150 HD ATOM 18 C UNK A 1 4.247 -0.033 3.472 0.00 0.00 +0.234 C ATOM 19 O UNK A 1 4.651 -0.678 4.444 0.00 0.00 -0.274 OA ATOM 20 C UNK A 1 5.112 0.081 2.194 0.00 0.00 +0.163 C ATOM 21 N UNK A 1 4.404 -0.421 1.012 0.00 0.00 -0.302 N ATOM 22 H UNK A 1 3.813 0.261 0.528 0.00 0.00 +0.150 HD ATOM 23 C UNK A 1 4.388 -1.594 0.336 0.00 0.00 +0.234 C ATOM 24 O UNK A 1 3.734 -1.593 -0.723 0.00 0.00 -0.274 OA ATOM 25 C UNK A 1 4.959 -2.941 0.832 0.00 0.00 +0.159 C ATOM 26 N UNK A 1 5.334 -3.709 -0.374 0.00 0.00 -0.302 N ATOM 27 H UNK A 1 6.153 -3.399 -0.886 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 4.638 -4.677 -1.044 0.00 0.00 +0.234 C ATOM 29 O UNK A 1 5.161 -5.199 -2.028 0.00 0.00 -0.274 OA ATOM 30 C UNK A 1 3.239 -5.092 -0.522 0.00 0.00 +0.159 C ATOM 31 N UNK A 1 2.201 -4.080 -0.843 0.00 0.00 -0.302 N ATOM 32 H UNK A 1 2.688 -3.175 -0.796 0.00 0.00 +0.150 HD ATOM 33 C UNK A 1 1.627 -4.073 -2.099 0.00 0.00 +0.234 C ATOM 34 O UNK A 1 2.292 -3.831 -3.094 0.00 0.00 -0.274 OA ATOM 35 C UNK A 1 0.082 -4.200 -2.087 0.00 0.00 +0.163 C ATOM 36 N UNK A 1 -0.513 -2.928 -2.507 0.00 0.00 -0.303 N ATOM 37 H UNK A 1 -0.126 -2.558 -3.372 0.00 0.00 +0.149 HD ATOM 38 C UNK A 0 -1.815 -2.538 -2.321 0.00 0.00 +0.223 C ATOM 39 O UNK A 0 -2.336 -1.847 -3.196 0.00 0.00 -0.275 OA ATOM 40 C UNK A 0 -2.550 -3.013 -1.059 0.00 0.00 +0.164 C ATOM 41 S UNK A 1 -4.036 -2.007 -0.724 0.00 0.00 -0.149 S ATOM 42 C UNK A 1 -3.779 -1.368 0.983 0.00 0.00 +0.101 C BRANCH 15 43 ATOM 43 C UNK A 1 2.491 0.825 5.971 0.00 0.00 +0.141 C ATOM 44 C UNK A 1 2.687 2.289 6.349 0.00 0.00 +0.040 C BRANCH 43 45 ATOM 45 O UNK A 1 1.550 0.233 6.878 0.00 0.00 -0.390 OA ATOM 46 H UNK A 1 1.919 0.329 7.779 0.00 0.00 +0.210 HD ENDBRANCH 43 45 ENDBRANCH 15 43 BRANCH 25 47 ATOM 47 C UNK A 1 6.091 -2.989 1.851 0.00 0.00 +0.033 C BRANCH 47 48 ATOM 48 C UNK A 1 6.560 -4.426 2.124 0.00 0.00 +0.023 C BRANCH 48 49 ATOM 49 C UNK A 1 7.001 -4.622 3.574 0.00 0.00 +0.115 C BRANCH 49 50 ATOM 50 N UNK A 1 5.854 -4.957 4.404 0.00 0.00 -0.356 N ATOM 51 H UNK A 1 4.980 -4.539 4.085 0.00 0.00 +0.162 HD BRANCH 50 52 ATOM 52 C UNK A 1 5.850 -5.029 5.745 0.00 0.00 +0.188 C ATOM 53 N UNK A 1 4.833 -4.637 6.424 0.00 0.00 -0.269 NA ATOM 54 H UNK A 1 5.072 -4.851 7.401 0.00 0.00 +0.190 HD BRANCH 52 55 ATOM 55 N UNK A 1 6.943 -5.570 6.318 0.00 0.00 -0.370 N ATOM 56 H UNK A 1 7.319 -6.262 5.676 0.00 0.00 +0.159 HD ATOM 57 H UNK A 1 7.678 -4.868 6.389 0.00 0.00 +0.159 HD ENDBRANCH 52 55 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 25 47 BRANCH 35 58 ATOM 58 C UNK A 1 -0.397 -5.388 -2.955 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C UNK A 1 -0.175 -5.285 -4.449 0.00 0.00 -0.045 A ATOM 60 C UNK A 1 1.028 -5.733 -5.017 0.00 0.00 +0.007 A ATOM 61 C UNK A 1 1.254 -5.630 -6.390 0.00 0.00 +0.045 A ATOM 62 C UNK A 1 0.271 -5.088 -7.204 0.00 0.00 +0.117 A ATOM 63 C UNK A 1 -0.928 -4.641 -6.663 0.00 0.00 +0.045 A ATOM 64 C UNK A 1 -1.151 -4.734 -5.288 0.00 0.00 +0.007 A BRANCH 62 65 ATOM 65 O UNK A 1 0.443 -4.976 -8.553 0.00 0.00 -0.507 OA ATOM 66 H UNK A 1 1.341 -5.277 -8.768 0.00 0.00 +0.292 HD ENDBRANCH 62 65 ENDBRANCH 58 59 ENDBRANCH 35 58 BRANCH 30 67 ATOM 67 C UNK A 1 2.893 -6.529 -0.960 0.00 0.00 +0.034 C BRANCH 67 68 ATOM 68 C UNK A 1 1.677 -7.157 -0.248 0.00 0.00 -0.015 C ATOM 69 C UNK A 1 1.845 -7.246 1.268 0.00 0.00 +0.007 C ATOM 70 C UNK A 1 1.411 -8.550 -0.827 0.00 0.00 +0.007 C ENDBRANCH 67 68 ENDBRANCH 30 67 BRANCH 20 71 ATOM 71 C UNK A 1 5.520 1.554 1.995 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C UNK A 1 6.688 1.719 1.053 0.00 0.00 -0.045 A ATOM 73 C UNK A 1 6.510 1.655 -0.334 0.00 0.00 +0.004 A ATOM 74 C UNK A 1 7.601 1.810 -1.194 0.00 0.00 +0.000 A ATOM 75 C UNK A 1 8.878 2.007 -0.671 0.00 0.00 +0.000 A ATOM 76 C UNK A 1 9.066 2.059 0.710 0.00 0.00 +0.000 A ATOM 77 C UNK A 1 7.976 1.923 1.565 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 20 71 BRANCH 10 78 ATOM 78 C UNK A 1 -1.989 -0.309 5.175 0.00 0.00 +0.034 C BRANCH 78 79 ATOM 79 C UNK A 1 -2.514 0.438 6.419 0.00 0.00 -0.015 C ATOM 80 C UNK A 1 -3.178 -0.563 7.373 0.00 0.00 +0.007 C ATOM 81 C UNK A 1 -3.508 1.557 6.096 0.00 0.00 +0.007 C ENDBRANCH 78 79 ENDBRANCH 10 78 ENDBRANCH 3 5 BRANCH 1 82 ATOM 82 C UNK A 1 0.048 0.590 0.308 0.00 0.00 +0.159 C BRANCH 82 85 ATOM 83 N UNK A 1 1.045 2.737 -0.601 0.00 0.00 -0.302 N ATOM 84 H UNK A 1 1.924 3.071 -0.969 0.00 0.00 +0.150 HD ATOM 85 C UNK A 1 1.240 1.450 -0.179 0.00 0.00 +0.234 C ATOM 86 O UNK A 1 2.410 1.087 -0.038 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C UNK A 1 0.412 3.738 0.281 0.00 0.00 +0.163 C BRANCH 87 90 ATOM 88 N UNK A 1 -1.741 4.702 0.907 0.00 0.00 -0.302 N ATOM 89 H UNK A 1 -1.352 4.584 1.837 0.00 0.00 +0.150 HD ATOM 90 C UNK A 1 -1.070 3.976 -0.058 0.00 0.00 +0.234 C ATOM 91 O UNK A 1 -1.577 3.594 -1.109 0.00 0.00 -0.274 OA BRANCH 88 92 ATOM 92 C UNK A 1 -3.200 4.893 0.927 0.00 0.00 +0.159 C BRANCH 92 95 ATOM 93 N UNK A 1 -3.766 5.028 -1.466 0.00 0.00 -0.301 N ATOM 94 H UNK A 1 -3.380 4.084 -1.417 0.00 0.00 +0.150 HD ATOM 95 C UNK A 1 -3.831 5.683 -0.260 0.00 0.00 +0.234 C ATOM 96 O UNK A 1 -4.374 6.779 -0.104 0.00 0.00 -0.274 OA BRANCH 93 97 ATOM 97 C UNK A 1 -4.737 5.238 -2.536 0.00 0.00 +0.184 C BRANCH 97 100 ATOM 98 N UNK A 1 -3.951 6.658 -4.492 0.00 0.00 -0.303 N ATOM 99 H UNK A 1 -3.864 7.623 -4.795 0.00 0.00 +0.149 HD ATOM 100 C UNK A 1 -4.538 6.587 -3.262 0.00 0.00 +0.236 C ATOM 101 O UNK A 1 -4.871 7.668 -2.764 0.00 0.00 -0.274 OA BRANCH 98 102 ATOM 102 C UNK A 1 -3.393 5.628 -5.360 0.00 0.00 +0.156 C ATOM 103 C UNK A 1 -2.191 4.914 -4.747 0.00 0.00 +0.038 C BRANCH 102 106 ATOM 104 N UNK A 1 -4.089 3.854 -6.926 0.00 0.00 -0.302 N ATOM 105 H UNK A 1 -3.174 3.949 -7.360 0.00 0.00 +0.150 HD ATOM 106 C UNK A 1 -4.475 4.653 -5.872 0.00 0.00 +0.234 C ATOM 107 O UNK A 1 -5.582 4.542 -5.352 0.00 0.00 -0.274 OA BRANCH 104 108 ATOM 108 C UNK A 1 -4.956 2.775 -7.386 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 C UNK A 1 -4.107 1.835 -8.256 0.00 0.00 +0.234 C ATOM 110 N UNK A 1 -3.898 0.551 -7.853 0.00 0.00 -0.301 N ATOM 111 H UNK A 1 -3.305 0.052 -8.512 0.00 0.00 +0.150 HD ATOM 112 O UNK A 1 -3.572 2.216 -9.295 0.00 0.00 -0.274 OA BRANCH 110 113 ATOM 113 C UNK A 1 -3.752 0.084 -6.466 0.00 0.00 +0.184 C BRANCH 113 114 ATOM 114 C UNK A 1 -2.295 0.318 -6.025 0.00 0.00 +0.233 C ATOM 115 O UNK A 1 -1.993 0.999 -5.050 0.00 0.00 -0.274 OA ATOM 116 N UNK A 1 -1.335 -0.292 -6.784 0.00 0.00 -0.328 N ATOM 117 H UNK A 1 -1.604 -1.126 -7.305 0.00 0.00 +0.145 HD ATOM 118 H UNK A 1 -0.408 -0.303 -6.377 0.00 0.00 +0.145 HD ENDBRANCH 113 114 BRANCH 113 119 ATOM 119 C UNK A 1 -4.106 -1.411 -6.364 0.00 0.00 +0.187 C BRANCH 119 120 ATOM 120 O UNK A 1 -3.454 -2.163 -7.401 0.00 0.00 -0.393 OA ATOM 121 H UNK A 1 -3.884 -3.037 -7.401 0.00 0.00 +0.209 HD ENDBRANCH 119 120 ENDBRANCH 113 119 ENDBRANCH 110 113 ENDBRANCH 108 109 BRANCH 108 122 ATOM 122 C UNK A 1 -6.159 3.299 -8.200 0.00 0.00 +0.034 C BRANCH 122 124 ATOM 123 C UNK A 1 -8.656 3.270 -8.550 0.00 0.00 +0.007 C ATOM 124 C UNK A 1 -7.498 2.665 -7.755 0.00 0.00 -0.015 C ATOM 125 C UNK A 1 -7.510 1.143 -7.901 0.00 0.00 +0.007 C ENDBRANCH 122 124 ENDBRANCH 108 122 ENDBRANCH 104 108 ENDBRANCH 102 106 ENDBRANCH 98 102 ENDBRANCH 97 100 BRANCH 97 126 ATOM 126 C UNK A 1 -6.208 5.099 -2.096 0.00 0.00 +0.187 C BRANCH 126 127 ATOM 127 O UNK A 1 -6.357 4.388 -0.851 0.00 0.00 -0.393 OA ATOM 128 H UNK A 1 -7.309 4.395 -0.650 0.00 0.00 +0.209 HD ENDBRANCH 126 127 ENDBRANCH 97 126 ENDBRANCH 93 97 ENDBRANCH 92 95 BRANCH 92 129 ATOM 129 C UNK A 1 -3.584 5.619 2.240 0.00 0.00 +0.043 C BRANCH 129 130 ATOM 130 C UNK A 1 -2.892 6.985 2.379 0.00 0.00 +0.123 C BRANCH 130 131 ATOM 131 C UNK A 1 -3.842 8.064 2.813 0.00 0.00 +0.305 C ATOM 132 O UNK A 1 -3.777 8.614 3.908 0.00 0.00 -0.251 OA BRANCH 131 133 ATOM 133 O UNK A 1 -4.785 8.376 1.906 0.00 0.00 -0.481 OA ATOM 134 H UNK A 1 -4.728 7.881 1.044 0.00 0.00 +0.295 HD ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 92 129 ENDBRANCH 88 92 ENDBRANCH 87 90 BRANCH 87 135 ATOM 135 C UNK A 1 1.138 5.104 0.218 0.00 0.00 +0.067 C BRANCH 135 136 ATOM 136 C UNK A 1 2.566 5.080 0.723 0.00 0.00 -0.045 A ATOM 137 C UNK A 1 3.645 5.092 -0.173 0.00 0.00 +0.007 A ATOM 138 C UNK A 1 4.960 5.093 0.306 0.00 0.00 +0.045 A ATOM 139 C UNK A 1 5.194 5.079 1.675 0.00 0.00 +0.117 A ATOM 140 C UNK A 1 4.142 5.064 2.577 0.00 0.00 +0.045 A ATOM 141 C UNK A 1 2.826 5.054 2.101 0.00 0.00 +0.007 A BRANCH 139 142 ATOM 142 O UNK A 1 6.460 5.062 2.192 0.00 0.00 -0.507 OA ATOM 143 H UNK A 1 7.090 5.100 1.449 0.00 0.00 +0.292 HD ENDBRANCH 139 142 ENDBRANCH 135 136 ENDBRANCH 87 135 ENDBRANCH 83 87 ENDBRANCH 82 85 BRANCH 82 144 ATOM 144 C UNK A 1 0.392 -0.915 0.221 0.00 0.00 +0.033 C BRANCH 144 145 ATOM 145 C UNK A 1 1.012 -1.461 1.514 0.00 0.00 +0.023 C BRANCH 145 146 ATOM 146 C UNK A 1 0.511 -2.847 1.934 0.00 0.00 +0.115 C BRANCH 146 147 ATOM 147 N UNK A 1 0.654 -3.071 3.373 0.00 0.00 -0.356 N ATOM 148 H UNK A 1 0.139 -3.882 3.696 0.00 0.00 +0.162 HD BRANCH 147 149 ATOM 149 C UNK A 1 1.876 -3.129 3.970 0.00 0.00 +0.188 C ATOM 150 N UNK A 1 2.990 -2.842 3.412 0.00 0.00 -0.269 NA ATOM 151 H UNK A 1 3.724 -2.876 4.124 0.00 0.00 +0.190 HD BRANCH 149 152 ATOM 152 N UNK A 1 1.771 -3.526 5.253 0.00 0.00 -0.370 N ATOM 153 H UNK A 1 1.112 -2.966 5.787 0.00 0.00 +0.159 HD ATOM 154 H UNK A 1 2.659 -3.554 5.764 0.00 0.00 +0.159 HD ENDBRANCH 149 152 ENDBRANCH 147 149 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 144 145 ENDBRANCH 82 144 ENDBRANCH 1 82 TORSDOF 51