REMARK Name = BDB050913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N UNK A 1 1.264 -5.456 1.485 0.00 0.00 -0.300 N ATOM 2 H UNK A 1 1.408 -4.818 2.262 0.00 0.00 +0.150 HD ATOM 3 C UNK A 1 2.349 -6.185 1.046 0.00 0.00 +0.234 C ATOM 4 O UNK A 1 2.249 -7.192 0.348 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C UNK A 1 -0.096 -6.002 1.309 0.00 0.00 +0.187 C BRANCH 5 8 ATOM 6 N UNK A 1 -0.053 -4.917 -0.923 0.00 0.00 -0.303 N ATOM 7 H UNK A 1 0.213 -4.114 -0.369 0.00 0.00 +0.149 HD ATOM 8 C UNK A 1 -0.517 -5.995 -0.184 0.00 0.00 +0.236 C ATOM 9 O UNK A 1 -1.231 -6.887 -0.653 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C UNK A 1 -0.401 -4.695 -2.326 0.00 0.00 +0.156 C ATOM 11 C UNK A 1 -0.367 -5.968 -3.180 0.00 0.00 +0.038 C BRANCH 10 14 ATOM 12 N UNK A 1 -2.170 -3.707 -3.756 0.00 0.00 -0.302 N ATOM 13 H UNK A 1 -1.631 -4.056 -4.534 0.00 0.00 +0.150 HD ATOM 14 C UNK A 1 -1.728 -3.914 -2.463 0.00 0.00 +0.234 C ATOM 15 O UNK A 1 -2.342 -3.441 -1.502 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C UNK A 1 -3.312 -2.826 -4.057 0.00 0.00 +0.159 C BRANCH 16 19 ATOM 17 N UNK A 1 -3.883 -0.411 -3.781 0.00 0.00 -0.302 N ATOM 18 H UNK A 1 -4.860 -0.667 -3.782 0.00 0.00 +0.150 HD ATOM 19 C UNK A 1 -2.881 -1.358 -3.777 0.00 0.00 +0.234 C ATOM 20 O UNK A 1 -1.696 -1.034 -3.667 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C UNK A 1 -3.595 0.965 -3.400 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 N UNK A 1 -4.106 1.916 -1.198 0.00 0.00 -0.301 N ATOM 23 H UNK A 1 -3.093 2.031 -1.176 0.00 0.00 +0.150 HD ATOM 24 C UNK A 1 -4.645 1.452 -2.376 0.00 0.00 +0.234 C ATOM 25 O UNK A 1 -5.853 1.437 -2.588 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C UNK A 1 -4.818 2.927 -0.424 0.00 0.00 +0.184 C BRANCH 26 29 ATOM 27 N UNK A 1 -7.098 3.359 0.417 0.00 0.00 -0.300 N ATOM 28 H UNK A 1 -7.847 3.156 -0.233 0.00 0.00 +0.150 HD ATOM 29 C UNK A 1 -6.104 2.408 0.264 0.00 0.00 +0.236 C ATOM 30 O UNK A 1 -6.165 1.306 0.805 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C UNK A 1 -7.627 3.642 1.766 0.00 0.00 +0.187 C BRANCH 31 34 ATOM 32 N UNK A 1 -6.856 4.629 3.917 0.00 0.00 -0.305 N ATOM 33 H UNK A 1 -7.812 4.433 4.205 0.00 0.00 +0.149 HD ATOM 34 C UNK A 1 -6.477 4.086 2.709 0.00 0.00 +0.236 C ATOM 35 O UNK A 1 -5.290 4.091 2.373 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C UNK A 1 -5.874 4.752 5.000 0.00 0.00 +0.200 C BRANCH 36 39 ATOM 37 N UNK A 1 -4.560 6.324 3.600 0.00 0.00 -0.305 N ATOM 38 H UNK A 1 -4.878 5.710 2.859 0.00 0.00 +0.149 HD ATOM 39 C UNK A 1 -4.719 5.771 4.847 0.00 0.00 +0.231 C ATOM 40 O UNK A 1 -3.946 6.014 5.773 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C UNK A 1 -3.397 7.112 3.248 0.00 0.00 +0.200 C BRANCH 41 44 ATOM 42 N UNK A 1 -1.844 5.207 3.368 0.00 0.00 -0.303 N ATOM 43 H UNK A 1 -2.090 5.190 4.359 0.00 0.00 +0.149 HD ATOM 44 C UNK A 1 -2.336 6.225 2.580 0.00 0.00 +0.231 C ATOM 45 O UNK A 1 -1.985 6.412 1.418 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C UNK A 1 -0.747 4.351 2.891 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N UNK A 1 -2.240 2.485 3.436 0.00 0.00 -0.301 N ATOM 48 H UNK A 1 -2.961 3.176 3.231 0.00 0.00 +0.150 HD ATOM 49 C UNK A 1 -0.921 2.885 3.365 0.00 0.00 +0.234 C ATOM 50 O UNK A 1 0.018 2.104 3.533 0.00 0.00 -0.274 OA BRANCH 47 52 ATOM 51 C UNK A 1 -2.497 0.772 5.189 0.00 0.00 +0.040 C ATOM 52 C UNK A 1 -2.640 1.108 3.711 0.00 0.00 +0.179 C BRANCH 52 53 ATOM 53 C UNK A 1 -4.110 0.979 3.325 0.00 0.00 +0.325 C ATOM 54 O UNK A 1 -5.005 1.566 3.908 0.00 0.00 -0.249 OA BRANCH 53 55 ATOM 55 O UNK A 1 -4.294 0.267 2.205 0.00 0.00 -0.479 OA ATOM 56 H UNK A 1 -5.199 0.468 1.855 0.00 0.00 +0.295 HD ENDBRANCH 53 55 ENDBRANCH 52 53 ENDBRANCH 47 52 ENDBRANCH 46 49 BRANCH 46 57 ATOM 57 C UNK A 1 0.620 4.929 3.292 0.00 0.00 +0.032 C BRANCH 57 58 ATOM 58 C UNK A 1 1.708 4.694 2.230 0.00 0.00 +0.003 C BRANCH 58 59 ATOM 59 C UNK A 1 1.603 5.670 1.050 0.00 0.00 +0.015 C BRANCH 59 60 ATOM 60 C UNK A 1 2.505 5.325 -0.141 0.00 0.00 +0.077 C BRANCH 60 61 ATOM 61 N UNK A 1 3.912 5.181 0.212 0.00 0.00 -0.330 NA ATOM 62 H UNK A 1 4.022 4.284 0.712 0.00 0.00 +0.118 HD ATOM 63 H UNK A 1 4.167 5.897 0.896 0.00 0.00 +0.118 HD ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 46 57 ENDBRANCH 42 46 ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 34 BRANCH 31 64 ATOM 64 C UNK A 1 -8.609 2.597 2.348 0.00 0.00 +0.141 C ATOM 65 C UNK A 1 -8.051 1.535 3.280 0.00 0.00 +0.040 C BRANCH 64 66 ATOM 66 O UNK A 1 -9.609 3.326 3.093 0.00 0.00 -0.390 OA ATOM 67 H UNK A 1 -10.338 2.703 3.269 0.00 0.00 +0.210 HD ENDBRANCH 64 66 ENDBRANCH 31 64 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 68 ATOM 68 C UNK A 1 -4.976 4.233 -1.221 0.00 0.00 +0.187 C BRANCH 68 69 ATOM 69 O UNK A 1 -3.712 4.604 -1.788 0.00 0.00 -0.393 OA ATOM 70 H UNK A 1 -3.728 5.569 -1.913 0.00 0.00 +0.209 HD ENDBRANCH 68 69 ENDBRANCH 26 68 ENDBRANCH 22 26 ENDBRANCH 21 24 BRANCH 21 71 ATOM 71 C UNK A 1 -3.508 1.927 -4.600 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C UNK A 1 -4.715 1.905 -5.546 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C UNK A 1 -4.657 3.077 -6.538 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C UNK A 1 -5.955 3.178 -7.347 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N UNK A 1 -5.926 4.306 -8.267 0.00 0.00 -0.330 NA ATOM 76 H UNK A 1 -5.473 5.100 -7.825 0.00 0.00 +0.118 HD ATOM 77 H UNK A 1 -5.369 4.082 -9.093 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 21 71 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 78 ATOM 78 C UNK A 1 -4.594 -3.297 -3.353 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C UNK A 1 -5.812 -3.224 -4.287 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C UNK A 1 -7.048 -3.862 -3.653 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N UNK A 1 -8.100 -3.901 -4.652 0.00 0.00 -0.356 N ATOM 82 H UNK A 1 -7.994 -4.690 -5.286 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C UNK A 1 -9.395 -3.554 -4.483 0.00 0.00 +0.188 C ATOM 84 N UNK A 1 -9.933 -2.921 -3.514 0.00 0.00 -0.269 NA ATOM 85 H UNK A 1 -9.232 -2.698 -2.807 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N UNK A 1 -10.139 -3.906 -5.543 0.00 0.00 -0.370 N ATOM 87 H UNK A 1 -9.754 -3.565 -6.412 0.00 0.00 +0.159 HD ATOM 88 H UNK A 1 -11.075 -3.524 -5.419 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 16 78 ENDBRANCH 12 16 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 89 ATOM 89 C UNK A 1 -1.128 -5.295 2.227 0.00 0.00 +0.141 C ATOM 90 C UNK A 1 -1.436 -3.845 1.879 0.00 0.00 +0.040 C BRANCH 89 91 ATOM 91 O UNK A 1 -2.353 -6.035 2.276 0.00 0.00 -0.390 OA ATOM 92 H UNK A 1 -2.907 -5.659 2.973 0.00 0.00 +0.210 HD ENDBRANCH 89 91 ENDBRANCH 5 89 ENDBRANCH 1 5 BRANCH 3 93 ATOM 93 C UNK A 1 3.709 -5.727 1.613 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 N UNK A 1 3.929 -6.536 2.830 0.00 0.00 -0.302 N ATOM 95 H UNK A 1 4.200 -7.475 2.555 0.00 0.00 +0.150 HD ATOM 96 C UNK A 1 4.797 -6.082 3.798 0.00 0.00 +0.234 C ATOM 97 O UNK A 1 5.882 -6.650 3.938 0.00 0.00 -0.274 OA BRANCH 96 98 ATOM 98 C UNK A 1 4.371 -4.859 4.661 0.00 0.00 +0.159 C BRANCH 98 99 ATOM 99 N UNK A 1 2.922 -4.666 4.544 0.00 0.00 -0.302 N ATOM 100 H UNK A 1 2.381 -5.522 4.558 0.00 0.00 +0.150 HD ATOM 101 C UNK A 1 2.141 -3.553 4.444 0.00 0.00 +0.236 C ATOM 102 O UNK A 1 0.925 -3.752 4.358 0.00 0.00 -0.274 OA BRANCH 101 103 ATOM 103 C UNK A 1 2.733 -2.126 4.495 0.00 0.00 +0.187 C BRANCH 103 104 ATOM 104 N UNK A 1 3.759 -1.843 3.491 0.00 0.00 -0.300 N ATOM 105 H UNK A 1 4.263 -0.998 3.731 0.00 0.00 +0.150 HD ATOM 106 C UNK A 1 3.475 -1.949 2.153 0.00 0.00 +0.234 C ATOM 107 O UNK A 1 2.546 -2.625 1.707 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 C UNK A 1 4.467 -1.213 1.230 0.00 0.00 +0.159 C BRANCH 108 109 ATOM 109 N UNK A 1 4.358 0.227 1.476 0.00 0.00 -0.302 N ATOM 110 H UNK A 1 3.969 0.546 2.363 0.00 0.00 +0.150 HD ATOM 111 C UNK A 1 4.400 1.238 0.555 0.00 0.00 +0.234 C ATOM 112 O UNK A 1 4.147 2.382 0.934 0.00 0.00 -0.274 OA BRANCH 111 113 ATOM 113 C UNK A 1 4.717 0.905 -0.918 0.00 0.00 +0.155 C ATOM 114 C UNK A 1 5.118 2.163 -1.695 0.00 0.00 +0.038 C BRANCH 113 115 ATOM 115 N UNK A 1 3.527 0.309 -1.552 0.00 0.00 -0.315 N ATOM 116 H UNK A 1 2.687 0.873 -1.456 0.00 0.00 +0.148 HD BRANCH 115 117 ATOM 117 C UNK A 0 3.528 -0.601 -2.584 0.00 0.00 +0.135 C ATOM 118 S UNK A 0 4.782 -1.642 -2.951 0.00 0.00 -0.019 S BRANCH 117 119 ATOM 119 N UNK A 0 2.340 -0.573 -3.293 0.00 0.00 -0.297 N ATOM 120 H UNK A 0 1.510 -0.566 -2.718 0.00 0.00 +0.154 HD BRANCH 119 121 ATOM 121 C UNK A 0 2.219 0.275 -4.435 0.00 0.00 +0.033 A ATOM 122 C UNK A 0 3.290 0.547 -5.287 0.00 0.00 +0.038 A ATOM 123 C UNK A 0 3.153 1.498 -6.301 0.00 0.00 +0.068 A ATOM 124 C UNK A 0 1.946 2.181 -6.483 0.00 0.00 -0.003 A ATOM 125 C UNK A 0 0.847 1.836 -5.693 0.00 0.00 +0.011 A ATOM 126 C UNK A 0 0.973 0.871 -4.689 0.00 0.00 +0.024 A BRANCH 124 127 ATOM 127 C UNK A 0 1.817 3.312 -7.436 0.00 0.00 +0.001 C ATOM 128 C UNK A 0 1.212 3.219 -8.783 0.00 0.00 +0.025 A ATOM 129 C UNK A 0 0.828 4.383 -9.460 0.00 0.00 +0.133 A ATOM 130 C UNK A 0 0.170 4.326 -10.684 0.00 0.00 +0.091 A ATOM 131 C UNK A 0 -0.073 3.088 -11.263 0.00 0.00 +0.120 A ATOM 132 C UNK A 0 0.296 1.916 -10.618 0.00 0.00 +0.046 A ATOM 133 O UNK A 0 1.019 5.636 -8.922 0.00 0.00 -0.479 OA ATOM 134 C UNK A 0 2.181 5.692 -8.076 0.00 0.00 +0.231 C ATOM 135 C UNK A 0 2.231 7.070 -7.466 0.00 0.00 +0.067 C ATOM 136 C UNK A 0 2.544 7.277 -6.183 0.00 0.00 +0.117 C ATOM 137 C UNK A 0 2.848 6.169 -5.306 0.00 0.00 +0.045 C ATOM 138 C UNK A 0 2.706 4.902 -5.716 0.00 0.00 +0.012 C ATOM 139 C UNK A 0 0.935 1.979 -9.377 0.00 0.00 +0.016 A ATOM 140 C UNK A 0 2.216 4.552 -7.053 0.00 0.00 +0.005 C BRANCH 131 141 ATOM 141 O UNK A 0 -0.652 3.001 -12.496 0.00 0.00 -0.507 OA ATOM 142 H UNK A 0 -0.199 3.668 -13.050 0.00 0.00 +0.292 HD ENDBRANCH 131 141 BRANCH 136 143 ATOM 143 O UNK A 0 2.609 8.548 -5.668 0.00 0.00 -0.507 OA ATOM 144 H UNK A 0 2.805 8.489 -4.721 0.00 0.00 +0.292 HD ENDBRANCH 136 143 ENDBRANCH 124 127 BRANCH 123 145 ATOM 145 C UNK A 0 4.321 1.734 -7.155 0.00 0.00 +0.337 C ATOM 146 O UNK A 0 4.636 1.090 -8.134 0.00 0.00 -0.245 OA BRANCH 145 147 ATOM 147 O UNK A 0 5.076 2.731 -6.651 0.00 0.00 -0.477 OA ATOM 148 H UNK A 0 5.856 2.764 -7.245 0.00 0.00 +0.295 HD ENDBRANCH 145 147 ENDBRANCH 123 145 ENDBRANCH 119 121 ENDBRANCH 117 119 ENDBRANCH 115 117 ENDBRANCH 113 115 ENDBRANCH 111 113 ENDBRANCH 108 109 BRANCH 108 149 ATOM 149 C UNK A 1 5.921 -1.723 1.332 0.00 0.00 +0.033 C BRANCH 149 150 ATOM 150 C UNK A 1 6.678 -1.356 2.608 0.00 0.00 +0.023 C BRANCH 150 151 ATOM 151 C UNK A 1 8.151 -1.780 2.551 0.00 0.00 +0.115 C BRANCH 151 152 ATOM 152 N UNK A 1 8.676 -1.860 3.905 0.00 0.00 -0.356 N ATOM 153 H UNK A 1 8.473 -1.047 4.485 0.00 0.00 +0.162 HD BRANCH 152 154 ATOM 154 C UNK A 1 9.865 -2.371 4.275 0.00 0.00 +0.188 C ATOM 155 N UNK A 1 10.430 -1.931 5.336 0.00 0.00 -0.269 NA ATOM 156 H UNK A 1 11.313 -2.417 5.485 0.00 0.00 +0.190 HD BRANCH 154 157 ATOM 157 N UNK A 1 10.367 -3.344 3.495 0.00 0.00 -0.370 N ATOM 158 H UNK A 1 9.663 -4.032 3.236 0.00 0.00 +0.159 HD ATOM 159 H UNK A 1 11.178 -3.821 3.875 0.00 0.00 +0.159 HD ENDBRANCH 154 157 ENDBRANCH 152 154 ENDBRANCH 151 152 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 108 149 ENDBRANCH 106 108 ENDBRANCH 103 104 BRANCH 103 160 ATOM 160 C UNK A 1 1.635 -1.042 4.489 0.00 0.00 +0.141 C ATOM 161 C UNK A 1 1.041 -0.890 5.884 0.00 0.00 +0.040 C BRANCH 160 162 ATOM 162 O UNK A 1 2.202 0.233 4.109 0.00 0.00 -0.390 OA ATOM 163 H UNK A 1 1.439 0.855 4.022 0.00 0.00 +0.210 HD ENDBRANCH 160 162 ENDBRANCH 103 160 ENDBRANCH 101 103 ENDBRANCH 98 99 BRANCH 98 164 ATOM 164 C UNK A 1 4.769 -5.162 6.126 0.00 0.00 +0.032 C BRANCH 164 165 ATOM 165 C UNK A 1 4.838 -3.929 7.019 0.00 0.00 +0.004 C BRANCH 165 166 ATOM 166 C UNK A 1 6.135 -3.123 6.832 0.00 0.00 +0.015 C BRANCH 166 167 ATOM 167 C UNK A 1 5.953 -1.604 6.946 0.00 0.00 +0.084 C BRANCH 167 168 ATOM 168 N UNK A 1 5.062 -1.182 8.035 0.00 0.00 -0.308 NA ATOM 169 C UNK A 1 4.671 0.222 7.862 0.00 0.00 +0.104 C ATOM 170 C UNK A 1 5.693 -1.357 9.347 0.00 0.00 +0.104 C ENDBRANCH 167 168 ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 164 165 ENDBRANCH 98 164 ENDBRANCH 96 98 ENDBRANCH 93 94 BRANCH 93 171 ATOM 171 C UNK A 1 4.852 -5.986 0.621 0.00 0.00 +0.041 C BRANCH 171 172 ATOM 172 C UNK A 1 4.742 -5.216 -0.694 0.00 0.00 +0.098 C BRANCH 172 173 ATOM 173 C UNK A 1 5.940 -5.515 -1.577 0.00 0.00 +0.211 C ATOM 174 O UNK A 1 6.897 -6.206 -1.241 0.00 0.00 -0.276 OA ATOM 175 N UNK A 1 5.902 -4.939 -2.805 0.00 0.00 -0.329 N ATOM 176 H UNK A 1 6.662 -5.132 -3.441 0.00 0.00 +0.145 HD ATOM 177 H UNK A 1 5.078 -4.490 -3.184 0.00 0.00 +0.145 HD ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 93 171 ENDBRANCH 3 93 TORSDOF 77