REMARK Name = BDB061537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.566 1.909 -0.100 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.279 0.424 0.207 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.769 0.067 1.266 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -4.612 -0.456 -0.790 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.034 -0.124 -1.655 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.490 -1.909 -0.681 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.394 -2.429 -2.126 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.867 -1.765 -3.056 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.891 -3.664 -2.389 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.937 -3.870 -3.390 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.800 -4.409 -1.722 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.229 -5.350 -2.813 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.734 -5.359 -3.945 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.198 -6.194 -2.579 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.991 -6.749 -3.414 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.031 -6.082 -1.679 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.152 -6.549 -2.569 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.932 -7.379 -3.464 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.432 -6.118 -2.332 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.936 -5.056 -1.434 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.388 -5.497 -1.267 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.771 -5.974 -2.660 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.708 -3.662 -2.084 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.984 -3.544 -3.080 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.130 -2.484 -1.547 0.00 0.00 -0.300 N ATOM 26 H LIG 1 2.948 -1.741 -2.215 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.061 -2.089 -0.460 0.00 0.00 +0.187 C ATOM 28 C LIG 1 5.522 -2.123 -0.970 0.00 0.00 +0.236 C ATOM 29 O LIG 1 5.878 -2.855 -1.896 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.495 -1.361 -0.384 0.00 0.00 -0.303 N ATOM 31 H LIG 1 7.365 -1.481 -0.895 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 6.315 -0.022 0.189 0.00 0.00 +0.156 C ATOM 33 C LIG 1 7.424 0.259 1.188 0.00 0.00 +0.038 C ATOM 34 C LIG 1 6.184 0.938 -1.018 0.00 0.00 +0.234 C ATOM 35 O LIG 1 5.113 1.038 -1.620 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 7.315 1.481 -1.571 0.00 0.00 -0.302 N ATOM 37 H LIG 1 7.108 1.726 -2.538 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.989 2.627 -0.931 0.00 0.00 +0.159 C ATOM 39 C LIG 1 7.454 3.901 -1.628 0.00 0.00 +0.234 C ATOM 40 O LIG 1 7.919 4.296 -2.698 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 6.356 4.542 -1.133 0.00 0.00 -0.305 N ATOM 42 H LIG 1 6.118 5.371 -1.666 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.699 4.346 0.146 0.00 0.00 +0.200 C ATOM 44 C LIG 1 6.455 5.124 1.228 0.00 0.00 +0.231 C ATOM 45 O LIG 1 7.581 4.775 1.591 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 5.899 6.261 1.730 0.00 0.00 -0.305 N ATOM 47 H LIG 1 6.446 6.756 2.431 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 4.574 6.780 1.450 0.00 0.00 +0.200 C ATOM 49 C LIG 1 4.299 8.074 2.218 0.00 0.00 +0.231 C ATOM 50 O LIG 1 5.160 8.613 2.915 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 3.061 8.635 2.107 0.00 0.00 -0.302 N ATOM 52 H LIG 1 2.956 9.533 2.575 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.913 8.143 1.341 0.00 0.00 +0.168 C ATOM 54 C LIG 1 0.789 7.621 2.252 0.00 0.00 +0.101 C ATOM 55 S LIG 1 1.036 5.866 2.733 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -0.296 5.085 1.756 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -0.152 5.277 0.247 0.00 0.00 +0.223 C ATOM 58 O LIG 1 0.822 5.808 -0.282 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -1.165 4.839 -0.552 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -0.967 4.878 -1.550 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -2.406 4.135 -0.183 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -2.756 3.199 -1.360 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -2.139 3.275 -2.428 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 3.517 -6.690 -3.123 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -3.749 2.279 -1.260 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -3.840 1.719 -2.103 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 1.350 9.260 0.453 0.00 0.00 +0.232 C ATOM 68 O LIG 1 1.540 10.455 0.652 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.557 8.829 -0.575 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.254 9.527 -1.244 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.606 7.866 -0.902 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 27 72 ATOM 72 C LIG 1 3.790 -2.842 0.859 0.00 0.00 +0.141 C ATOM 73 C LIG 1 4.442 -2.232 2.092 0.00 0.00 +0.040 C BRANCH 72 74 ATOM 74 O LIG 1 2.373 -2.876 1.119 0.00 0.00 -0.390 OA ATOM 75 H LIG 1 1.915 -2.590 0.305 0.00 0.00 +0.210 HD ENDBRANCH 72 74 ENDBRANCH 27 72 BRANCH 38 76 ATOM 76 C LIG 1 9.506 2.505 -1.108 0.00 0.00 +0.041 C BRANCH 76 77 ATOM 77 C LIG 1 10.255 3.601 -0.347 0.00 0.00 +0.098 C BRANCH 77 78 ATOM 78 C LIG 1 11.754 3.417 -0.411 0.00 0.00 +0.211 C ATOM 79 O LIG 1 12.320 2.453 -0.912 0.00 0.00 -0.276 OA ATOM 80 N LIG 1 12.463 4.425 0.177 0.00 0.00 -0.329 N ATOM 81 H LIG 1 12.037 5.311 0.413 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 13.470 4.385 0.094 0.00 0.00 +0.145 HD ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 38 76 BRANCH 61 83 ATOM 83 C LIG 1 -3.516 5.130 0.224 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -4.369 5.804 -0.829 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.660 6.227 -0.464 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -6.496 6.870 -1.382 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -6.043 7.097 -2.672 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -4.763 6.712 -3.048 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -3.922 6.083 -2.126 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -6.825 7.712 -3.605 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -7.652 7.992 -3.184 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 16 92 ATOM 92 C LIG 1 -0.195 -7.070 -0.509 0.00 0.00 +0.032 C BRANCH 92 93 ATOM 93 C LIG 1 0.692 -6.767 0.698 0.00 0.00 +0.003 C BRANCH 93 94 ATOM 94 C LIG 1 0.299 -7.502 1.989 0.00 0.00 +0.015 C BRANCH 94 95 ATOM 95 C LIG 1 0.361 -9.029 1.922 0.00 0.00 +0.077 C BRANCH 95 96 ATOM 96 N LIG 1 -0.780 -9.592 1.214 0.00 0.00 -0.330 NA ATOM 97 H LIG 1 -1.633 -9.434 1.749 0.00 0.00 +0.118 HD ATOM 98 H LIG 1 -0.673 -10.604 1.144 0.00 0.00 +0.118 HD ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 16 92 BRANCH 11 99 ATOM 99 C LIG 1 -3.263 -5.143 -0.453 0.00 0.00 +0.034 C BRANCH 99 100 ATOM 100 C LIG 1 -4.007 -6.487 -0.626 0.00 0.00 -0.015 C ATOM 101 C LIG 1 -4.299 -7.086 0.755 0.00 0.00 +0.007 C ATOM 102 C LIG 1 -5.308 -6.385 -1.419 0.00 0.00 +0.007 C ENDBRANCH 99 100 ENDBRANCH 11 99 BRANCH 6 103 ATOM 103 C LIG 1 -5.750 -2.516 -0.037 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 -5.751 -2.465 1.496 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 -6.830 -3.364 2.109 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 -8.166 -2.967 1.710 0.00 0.00 -0.356 N ATOM 107 H LIG 1 -8.374 -3.149 0.734 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 -8.851 -1.914 2.201 0.00 0.00 +0.188 C ATOM 109 N LIG 1 -8.585 -1.189 3.221 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 -7.723 -1.517 3.658 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 -9.960 -1.664 1.481 0.00 0.00 -0.370 N ATOM 112 H LIG 1 -10.515 -0.956 1.956 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 -10.521 -2.494 1.328 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 6 103 BRANCH 1 114 ATOM 114 C LIG 1 -6.041 2.215 -0.409 0.00 0.00 +0.034 C BRANCH 114 116 ATOM 115 C LIG 1 -6.998 1.455 1.827 0.00 0.00 +0.007 C ATOM 116 C LIG 1 -6.886 2.596 0.821 0.00 0.00 -0.015 C ATOM 117 C LIG 1 -8.285 3.027 0.370 0.00 0.00 +0.007 C ENDBRANCH 114 116 ENDBRANCH 1 114 TORSDOF 24