REMARK Name = BDB062757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.542 2.677 1.218 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.533 1.677 0.588 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.943 0.522 0.102 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.968 0.351 0.361 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 4.723 1.932 0.428 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.644 -0.449 -0.753 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 C LIG 1 4.582 -1.349 0.107 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.209 -2.446 -0.417 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.686 -2.971 0.309 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.715 -1.166 1.322 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 5.001 -3.106 -1.713 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 C LIG 1 3.780 -4.051 -1.672 0.00 0.00 +0.234 C ATOM 13 N LIG 1 3.502 -4.568 -0.431 0.00 0.00 -0.302 N ATOM 14 H LIG 1 3.994 -4.199 0.376 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.157 -4.375 -2.682 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 2.251 -5.254 -0.152 0.00 0.00 +0.165 C BRANCH 16 17 ATOM 17 C LIG 1 1.928 -4.944 1.311 0.00 0.00 +0.234 C ATOM 18 N LIG 1 0.636 -4.719 1.678 0.00 0.00 -0.302 N ATOM 19 H LIG 1 0.548 -4.370 2.636 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.820 -4.880 2.162 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -0.540 -4.600 0.811 0.00 0.00 +0.168 C BRANCH 21 22 ATOM 22 C LIG 1 -0.493 -3.337 -0.087 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -1.497 -3.294 -1.045 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -1.811 -4.198 -1.378 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 0.370 -2.469 -0.025 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.431 -2.260 -2.085 0.00 0.00 +0.168 C BRANCH 26 27 ATOM 27 C LIG 1 -1.808 -0.915 -1.452 0.00 0.00 +0.232 C ATOM 28 O LIG 1 -2.952 -0.622 -1.108 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -0.766 -0.048 -1.238 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -0.992 0.722 -0.606 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 0.098 -0.499 -0.945 0.00 0.00 +0.145 HD ENDBRANCH 26 27 BRANCH 26 32 ATOM 32 C LIG 1 -2.423 -2.515 -3.228 0.00 0.00 +0.097 C BRANCH 32 33 ATOM 33 S LIG 1 -2.135 -4.127 -4.030 0.00 0.00 -0.176 S ATOM 34 H LIG 1 -2.979 -3.937 -5.056 0.00 0.00 +0.102 HD ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 35 ATOM 35 C LIG 1 -1.837 -4.622 1.630 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -1.861 -3.449 2.572 0.00 0.00 +0.213 C ATOM 37 O LIG 1 -1.114 -3.387 3.542 0.00 0.00 -0.276 OA ATOM 38 N LIG 1 -2.732 -2.458 2.259 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -2.659 -1.600 2.806 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -3.149 -2.369 1.347 0.00 0.00 +0.145 HD ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 18 21 ENDBRANCH 16 17 BRANCH 16 41 ATOM 41 C LIG 1 2.330 -6.773 -0.402 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 C LIG 1 1.248 -7.215 -1.330 0.00 0.00 +0.038 A ATOM 43 N LIG 1 1.210 -6.852 -2.656 0.00 0.00 -0.348 N ATOM 44 H LIG 1 1.889 -6.271 -3.139 0.00 0.00 +0.166 HD ATOM 45 C LIG 1 0.045 -7.346 -3.177 0.00 0.00 +0.196 A ATOM 46 N LIG 1 -0.644 -8.019 -2.280 0.00 0.00 -0.244 NA ATOM 47 C LIG 1 0.114 -7.979 -1.138 0.00 0.00 +0.133 A ENDBRANCH 41 42 ENDBRANCH 16 41 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 48 ATOM 48 C LIG 1 6.268 -3.825 -2.205 0.00 0.00 +0.067 C BRANCH 48 49 ATOM 49 C LIG 1 6.516 -5.190 -1.602 0.00 0.00 -0.045 A ATOM 50 C LIG 1 7.119 -5.339 -0.348 0.00 0.00 +0.007 A ATOM 51 C LIG 1 7.267 -6.609 0.223 0.00 0.00 +0.045 A ATOM 52 C LIG 1 6.808 -7.726 -0.471 0.00 0.00 +0.117 A ATOM 53 C LIG 1 6.231 -7.600 -1.726 0.00 0.00 +0.045 A ATOM 54 C LIG 1 6.080 -6.333 -2.289 0.00 0.00 +0.007 A BRANCH 52 55 ATOM 55 O LIG 1 6.899 -8.983 0.056 0.00 0.00 -0.507 OA ATOM 56 H LIG 1 7.316 -8.922 0.933 0.00 0.00 +0.292 HD ENDBRANCH 52 55 ENDBRANCH 48 49 ENDBRANCH 11 48 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 57 ATOM 57 C LIG 1 4.176 0.214 -2.034 0.00 0.00 +0.152 C BRANCH 57 58 ATOM 58 C LIG 1 5.553 0.808 -1.986 0.00 0.00 +0.307 C ATOM 59 O LIG 1 5.875 1.879 -2.482 0.00 0.00 -0.251 OA BRANCH 58 60 ATOM 60 O LIG 1 6.493 -0.008 -1.478 0.00 0.00 -0.481 OA ATOM 61 H LIG 1 7.284 0.574 -1.424 0.00 0.00 +0.295 HD ENDBRANCH 58 60 ENDBRANCH 57 58 ENDBRANCH 6 57 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 63 ATOM 62 C LIG 1 0.682 1.400 2.307 0.00 0.00 +0.234 C ATOM 63 N LIG 1 1.848 2.126 2.382 0.00 0.00 -0.302 N ATOM 64 H LIG 1 2.231 2.362 3.288 0.00 0.00 +0.150 HD ATOM 65 O LIG 1 0.280 0.915 1.251 0.00 0.00 -0.274 OA BRANCH 62 66 ATOM 66 C LIG 1 -0.105 1.375 3.643 0.00 0.00 +0.159 C BRANCH 66 68 ATOM 67 C LIG 1 -2.588 1.135 3.168 0.00 0.00 +0.234 C ATOM 68 N LIG 1 -1.453 1.885 3.321 0.00 0.00 -0.302 N ATOM 69 H LIG 1 -1.455 2.739 2.774 0.00 0.00 +0.150 HD ATOM 70 O LIG 1 -2.714 -0.022 3.565 0.00 0.00 -0.274 OA BRANCH 67 71 ATOM 71 C LIG 1 -3.787 1.831 2.472 0.00 0.00 +0.159 C BRANCH 71 73 ATOM 72 C LIG 1 -2.941 3.727 1.090 0.00 0.00 +0.234 C ATOM 73 N LIG 1 -3.655 3.269 2.171 0.00 0.00 -0.302 N ATOM 74 H LIG 1 -4.392 3.856 2.543 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -2.062 3.029 0.569 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -3.230 5.163 0.561 0.00 0.00 +0.162 C BRANCH 76 77 ATOM 77 N LIG 1 -2.667 5.146 -0.798 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -2.402 4.223 -1.103 0.00 0.00 +0.150 HD ATOM 79 C LIG 1 -1.933 6.189 -1.334 0.00 0.00 +0.234 C ATOM 80 O LIG 1 -1.870 7.302 -0.806 0.00 0.00 -0.274 OA BRANCH 79 81 ATOM 81 C LIG 1 -1.259 5.833 -2.693 0.00 0.00 +0.163 C BRANCH 81 82 ATOM 82 N LIG 1 -0.818 7.045 -3.397 0.00 0.00 -0.304 N ATOM 83 H LIG 1 -1.562 7.652 -3.708 0.00 0.00 +0.149 HD ATOM 84 C LIG 1 0.399 7.659 -3.210 0.00 0.00 +0.211 C ATOM 85 O LIG 1 1.312 7.217 -2.519 0.00 0.00 -0.276 OA ATOM 86 C LIG 1 0.545 8.962 -3.954 0.00 0.00 +0.109 C ENDBRANCH 81 82 BRANCH 81 87 ATOM 87 C LIG 1 -0.217 4.703 -2.548 0.00 0.00 +0.067 C BRANCH 87 88 ATOM 88 C LIG 1 0.147 4.045 -3.864 0.00 0.00 -0.045 A ATOM 89 C LIG 1 1.306 4.425 -4.552 0.00 0.00 +0.007 A ATOM 90 C LIG 1 1.661 3.799 -5.749 0.00 0.00 +0.045 A ATOM 91 C LIG 1 0.855 2.788 -6.255 0.00 0.00 +0.117 A ATOM 92 C LIG 1 -0.301 2.397 -5.587 0.00 0.00 +0.045 A ATOM 93 C LIG 1 -0.661 3.027 -4.394 0.00 0.00 +0.007 A BRANCH 91 94 ATOM 94 O LIG 1 1.173 2.134 -7.408 0.00 0.00 -0.507 OA ATOM 95 H LIG 1 1.965 2.546 -7.791 0.00 0.00 +0.292 HD ENDBRANCH 91 94 ENDBRANCH 87 88 ENDBRANCH 81 87 ENDBRANCH 79 81 ENDBRANCH 76 77 BRANCH 76 96 ATOM 96 C LIG 1 -4.726 5.571 0.575 0.00 0.00 +0.015 C ATOM 97 C LIG 1 -4.878 7.069 0.240 0.00 0.00 +0.010 C BRANCH 96 99 ATOM 98 C LIG 1 -7.085 4.931 -0.197 0.00 0.00 +0.004 C ATOM 99 C LIG 1 -5.590 4.694 -0.358 0.00 0.00 +0.002 C ENDBRANCH 96 99 ENDBRANCH 76 96 ENDBRANCH 72 76 ENDBRANCH 71 73 BRANCH 71 100 ATOM 100 C LIG 1 -4.186 1.000 1.238 0.00 0.00 +0.033 C BRANCH 100 101 ATOM 101 C LIG 1 -5.577 0.368 1.341 0.00 0.00 +0.023 C BRANCH 101 102 ATOM 102 C LIG 1 -5.828 -0.517 0.118 0.00 0.00 +0.115 C BRANCH 102 103 ATOM 103 N LIG 1 -7.179 -1.050 0.138 0.00 0.00 -0.356 N ATOM 104 H LIG 1 -7.875 -0.340 0.365 0.00 0.00 +0.162 HD BRANCH 103 105 ATOM 105 C LIG 1 -7.666 -1.782 -0.890 0.00 0.00 +0.188 C ATOM 106 N LIG 1 -8.834 -1.538 -1.360 0.00 0.00 -0.269 NA ATOM 107 H LIG 1 -9.013 -2.161 -2.149 0.00 0.00 +0.190 HD BRANCH 105 108 ATOM 108 N LIG 1 -6.860 -2.752 -1.356 0.00 0.00 -0.370 N ATOM 109 H LIG 1 -6.279 -3.159 -0.635 0.00 0.00 +0.159 HD ATOM 110 H LIG 1 -7.309 -3.463 -1.919 0.00 0.00 +0.159 HD ENDBRANCH 105 108 ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 71 100 ENDBRANCH 67 71 ENDBRANCH 66 68 BRANCH 66 111 ATOM 111 C LIG 1 -0.034 0.021 4.360 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C LIG 1 1.261 -0.330 5.129 0.00 0.00 -0.015 C ATOM 113 C LIG 1 2.471 -0.596 4.231 0.00 0.00 +0.007 C ATOM 114 C LIG 1 1.609 0.692 6.207 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 66 111 ENDBRANCH 62 66 ENDBRANCH 1 63 BRANCH 1 115 ATOM 115 C LIG 1 3.235 4.010 1.587 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 2.210 5.111 1.744 0.00 0.00 -0.045 A ATOM 117 C LIG 1 1.875 5.896 0.638 0.00 0.00 +0.007 A ATOM 118 C LIG 1 0.841 6.827 0.718 0.00 0.00 +0.045 A ATOM 119 C LIG 1 0.113 6.952 1.895 0.00 0.00 +0.117 A ATOM 120 C LIG 1 0.459 6.220 3.021 0.00 0.00 +0.045 A ATOM 121 C LIG 1 1.513 5.303 2.949 0.00 0.00 +0.007 A BRANCH 119 122 ATOM 122 O LIG 1 -0.984 7.762 1.941 0.00 0.00 -0.507 OA ATOM 123 H LIG 1 -1.236 7.958 1.010 0.00 0.00 +0.292 HD ENDBRANCH 119 122 ENDBRANCH 115 116 ENDBRANCH 1 115 TORSDOF 48