REMARK Name = BDB061513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.456 1.729 0.845 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.856 1.104 -0.437 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.471 1.809 -1.370 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.710 -0.246 -0.542 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.288 -0.522 -1.427 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.414 -1.316 0.175 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.445 -2.513 0.212 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.602 -3.528 -0.454 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.346 -2.280 1.031 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.009 -1.326 0.939 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.268 -3.287 1.142 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.550 -3.375 -0.240 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.623 -2.393 -1.002 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.672 -4.327 -0.635 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.203 -4.055 -1.501 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.260 -5.617 -0.107 0.00 0.00 +0.161 C ATOM 17 C LIG 1 1.149 -5.813 0.532 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.485 -6.962 0.857 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.959 -4.761 0.891 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.011 -3.374 0.397 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.822 -2.626 1.452 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.280 -3.674 2.466 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.466 -3.399 -1.093 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.671 -3.865 -1.929 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.679 -3.096 -1.603 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.675 -3.237 -2.613 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.871 -2.365 -1.157 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.527 -1.741 -2.413 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.189 -2.092 -3.545 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.535 -0.833 -2.288 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.837 -0.465 -3.188 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.962 -0.053 -1.119 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.593 1.435 -1.337 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.470 1.910 -2.467 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.489 2.283 -0.267 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.168 3.198 -0.567 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.236 1.902 1.122 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.742 1.534 1.248 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.426 0.344 1.360 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.746 2.443 1.105 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.828 2.033 1.247 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.759 3.899 1.158 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.416 4.362 2.583 0.00 0.00 +0.231 C ATOM 44 O LIG 1 3.821 3.750 3.575 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.674 5.490 2.772 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.417 5.643 3.742 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.023 6.304 1.754 0.00 0.00 +0.200 C ATOM 48 C LIG 1 0.779 5.613 1.184 0.00 0.00 +0.231 C ATOM 49 O LIG 1 0.647 4.384 1.238 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -0.151 6.308 0.472 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -0.922 5.672 0.282 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.518 7.734 0.498 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.170 8.176 1.820 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.639 7.199 2.322 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -3.755 7.533 0.921 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -5.084 6.830 1.095 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -5.959 7.310 1.826 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -5.408 5.682 0.441 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -6.319 5.377 0.764 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.628 4.633 -0.253 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -3.924 3.792 0.825 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.834 4.142 1.289 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.088 -5.003 1.766 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.501 2.698 1.399 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -3.859 2.318 2.087 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.590 8.716 0.058 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.764 8.405 -0.109 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 0.204 10.018 -0.122 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.749 10.263 -0.357 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 0.920 10.630 -0.501 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 6.735 2.934 2.143 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 8.233 2.810 2.457 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.140 3.370 1.363 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 10.522 3.132 1.728 0.00 0.00 -0.356 N ATOM 75 H LIG 1 10.728 3.299 2.709 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.583 3.533 0.996 0.00 0.00 +0.188 C ATOM 77 N LIG 1 12.666 3.884 1.594 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 13.352 4.176 0.895 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.437 3.546 -0.340 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.300 3.552 -0.866 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 10.831 2.804 -0.698 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -3.594 5.057 -1.314 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -3.993 6.027 -2.401 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -5.321 6.274 -2.772 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -5.614 7.167 -3.808 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -4.579 7.806 -4.482 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -3.256 7.567 -4.141 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -2.965 6.673 -3.113 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -4.823 8.681 -5.498 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -5.764 8.623 -5.737 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 91 ATOM 91 C LIG 1 8.463 -0.203 -0.879 0.00 0.00 +0.152 C BRANCH 91 92 ATOM 92 C LIG 1 9.285 0.571 -1.872 0.00 0.00 +0.307 C ATOM 93 O LIG 1 9.981 1.540 -1.615 0.00 0.00 -0.251 OA BRANCH 92 94 ATOM 94 O LIG 1 9.195 0.090 -3.124 0.00 0.00 -0.481 OA ATOM 95 H LIG 1 9.738 0.694 -3.676 0.00 0.00 +0.295 HD ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 32 91 BRANCH 27 96 ATOM 96 C LIG 1 5.853 -3.255 -0.375 0.00 0.00 +0.032 C BRANCH 96 97 ATOM 97 C LIG 1 6.251 -4.592 -1.023 0.00 0.00 +0.003 C BRANCH 97 98 ATOM 98 C LIG 1 7.293 -4.460 -2.140 0.00 0.00 +0.015 C BRANCH 98 99 ATOM 99 C LIG 1 7.876 -5.804 -2.589 0.00 0.00 +0.077 C BRANCH 99 100 ATOM 100 N LIG 1 6.897 -6.660 -3.246 0.00 0.00 -0.330 NA ATOM 101 H LIG 1 6.548 -6.192 -4.082 0.00 0.00 +0.118 HD ATOM 102 H LIG 1 6.087 -6.800 -2.648 0.00 0.00 +0.118 HD ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 27 96 BRANCH 16 103 ATOM 103 C LIG 1 -0.557 -6.731 -1.133 0.00 0.00 +0.053 C BRANCH 103 104 ATOM 104 C LIG 1 0.421 -6.778 -2.308 0.00 0.00 +0.118 C BRANCH 104 105 ATOM 105 N LIG 1 0.022 -7.790 -3.276 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -0.664 -7.453 -3.941 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 0.030 -9.125 -3.086 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -0.650 -9.949 -3.801 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -1.169 -9.427 -4.508 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 0.801 -9.599 -2.093 0.00 0.00 -0.370 N ATOM 111 H LIG 1 1.725 -9.192 -2.063 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 0.847 -10.612 -2.144 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 113 ATOM 113 C LIG 1 -2.624 -4.442 2.094 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -3.885 -5.245 1.880 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -3.933 -6.304 0.968 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -5.108 -7.041 0.795 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -6.247 -6.729 1.532 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.216 -5.678 2.446 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -5.041 -4.945 2.621 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -6.749 -1.624 -0.516 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -7.649 -2.533 0.323 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -9.036 -2.681 -0.309 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -9.908 -3.473 0.545 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -10.012 -3.091 1.475 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -9.891 -4.825 0.519 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -9.298 -5.539 -0.360 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -9.409 -6.527 -0.146 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -10.596 -5.345 1.543 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -11.456 -4.837 1.716 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -10.785 -6.334 1.456 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -6.892 2.230 0.639 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -9.266 2.351 1.469 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -7.840 1.911 1.818 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -7.401 2.579 3.120 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 33