REMARK Name = BDB061489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.417 1.253 -0.888 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.053 0.571 -2.126 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.841 1.197 -2.850 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.809 -0.712 -2.483 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.172 -0.882 -3.416 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.939 -1.766 -1.946 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.567 -1.699 -2.674 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.300 -0.775 -3.448 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.593 -2.635 -2.465 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.743 -2.404 -2.974 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.469 -3.653 -1.417 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.101 -3.463 -0.697 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.970 -2.630 0.201 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.052 -4.200 -1.182 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.206 -4.915 -1.889 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.314 -4.234 -0.633 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.058 -5.291 -1.490 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.396 -6.083 -2.178 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.424 -5.382 -1.436 0.00 0.00 -0.288 N ATOM 20 C LIG 1 3.388 -4.488 -0.780 0.00 0.00 +0.162 C ATOM 21 C LIG 1 4.569 -5.431 -0.547 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.587 -6.269 -1.823 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.777 -3.296 -1.695 0.00 0.00 +0.234 C ATOM 24 O LIG 1 3.229 -3.077 -2.775 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.775 -2.442 -1.303 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.923 -1.739 -2.023 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.077 -2.050 0.071 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.599 -0.599 0.320 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.518 -0.382 0.883 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.274 0.493 -0.146 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.820 1.353 0.133 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.355 0.568 -1.130 0.00 0.00 +0.169 C ATOM 33 C LIG 1 7.675 1.087 -0.522 0.00 0.00 +0.234 C ATOM 34 O LIG 1 8.734 0.508 -0.776 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.745 2.201 0.261 0.00 0.00 -0.302 N ATOM 36 H LIG 1 8.730 2.423 0.390 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.891 3.389 0.223 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.634 4.491 -0.551 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.868 4.482 -0.631 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.949 5.540 -1.078 0.00 0.00 -0.305 N ATOM 41 H LIG 1 7.551 6.160 -1.617 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.524 5.697 -1.331 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.306 6.137 -2.785 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.232 6.192 -3.596 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.044 6.446 -3.204 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.042 6.832 -4.143 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.858 6.656 -2.386 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.840 8.065 -1.784 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.878 8.637 -1.446 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.647 8.673 -1.537 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.724 9.635 -1.191 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.292 8.238 -1.892 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.252 7.225 -0.874 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.316 5.990 -1.696 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.094 5.258 -0.213 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.769 3.954 -0.602 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.150 2.915 -0.824 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.126 3.995 -0.808 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.322 3.262 -1.486 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.065 3.817 0.320 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -6.457 3.792 -0.335 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -7.147 4.808 -0.454 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.110 -6.460 -2.135 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.895 2.650 -0.929 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -7.762 2.784 -1.455 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.604 9.489 -1.897 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.237 10.572 -1.448 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.855 9.338 -2.414 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.220 8.452 -2.749 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.481 10.133 -2.390 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 6.503 -2.358 0.576 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 7.539 -2.837 -0.448 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 8.783 -3.462 0.201 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 9.545 -2.510 1.127 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 10.760 -3.140 1.635 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 10.556 -4.072 1.987 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 11.420 -3.261 0.870 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 27 71 BRANCH 37 78 ATOM 78 C LIG 1 6.491 3.850 1.631 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 7.557 4.539 2.493 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 8.703 3.639 2.962 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 9.437 4.318 4.015 0.00 0.00 -0.356 N ATOM 82 H LIG 1 9.709 5.263 3.763 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 10.374 3.735 4.787 0.00 0.00 +0.188 C ATOM 84 N LIG 1 10.656 2.493 4.926 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 10.050 1.930 4.330 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 11.068 4.648 5.496 0.00 0.00 -0.370 N ATOM 87 H LIG 1 11.677 4.157 6.149 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 10.461 5.273 6.010 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 60 89 ATOM 89 C LIG 1 -4.977 4.934 1.385 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 -5.952 4.833 2.548 0.00 0.00 -0.034 A ATOM 91 C LIG 1 -6.710 5.947 2.994 0.00 0.00 +0.058 A ATOM 92 C LIG 1 -7.602 5.781 4.071 0.00 0.00 +0.012 A ATOM 93 C LIG 1 -7.728 4.557 4.723 0.00 0.00 +0.001 A ATOM 94 C LIG 1 -6.949 3.480 4.320 0.00 0.00 +0.000 A ATOM 95 C LIG 1 -6.068 3.617 3.248 0.00 0.00 +0.004 A BRANCH 91 96 ATOM 96 C LIG 1 -6.579 7.326 2.373 0.00 0.00 +0.418 C ATOM 97 F LIG 1 -7.027 7.392 1.090 0.00 0.00 -0.166 F ATOM 98 F LIG 1 -5.284 7.758 2.341 0.00 0.00 -0.166 F ATOM 99 F LIG 1 -7.260 8.296 3.054 0.00 0.00 -0.166 F ENDBRANCH 91 96 ENDBRANCH 89 90 ENDBRANCH 60 89 BRANCH 32 100 ATOM 100 C LIG 1 5.915 1.316 -2.383 0.00 0.00 +0.152 C BRANCH 100 101 ATOM 101 C LIG 1 7.058 1.418 -3.345 0.00 0.00 +0.307 C ATOM 102 O LIG 1 7.440 0.535 -4.092 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 O LIG 1 7.678 2.604 -3.252 0.00 0.00 -0.481 OA ATOM 104 H LIG 1 8.459 2.558 -3.851 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 32 100 BRANCH 16 105 ATOM 105 C LIG 1 0.361 -4.587 0.865 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 -0.436 -5.838 1.256 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 -0.227 -6.233 2.720 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 -0.634 -5.149 3.596 0.00 0.00 -0.356 N ATOM 109 H LIG 1 -1.510 -4.715 3.331 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 -0.436 -5.198 4.930 0.00 0.00 +0.188 C ATOM 111 N LIG 1 0.203 -6.119 5.549 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 0.199 -5.922 6.550 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 -0.980 -4.128 5.540 0.00 0.00 -0.370 N ATOM 114 H LIG 1 -0.872 -3.290 4.979 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 -0.637 -3.958 6.476 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 16 105 BRANCH 11 116 ATOM 116 C LIG 1 -3.704 -5.070 -1.985 0.00 0.00 +0.067 C BRANCH 116 117 ATOM 117 C LIG 1 -3.648 -6.192 -0.971 0.00 0.00 -0.045 A ATOM 118 C LIG 1 -2.889 -7.339 -1.253 0.00 0.00 +0.004 A ATOM 119 C LIG 1 -2.795 -8.374 -0.322 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -3.454 -8.278 0.899 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.237 -7.159 1.179 0.00 0.00 +0.000 A ATOM 122 C LIG 1 -4.343 -6.127 0.243 0.00 0.00 +0.004 A ENDBRANCH 116 117 ENDBRANCH 11 116 BRANCH 6 123 ATOM 123 C LIG 1 -6.648 -3.117 -2.163 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -8.109 -3.162 -1.687 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -8.726 -4.553 -1.869 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -8.819 -4.889 -3.282 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -9.371 -4.198 -3.794 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -9.178 -6.113 -3.730 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -10.081 -6.248 -4.628 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -10.154 -7.252 -4.827 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -8.538 -7.157 -3.181 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -9.058 -7.539 -2.397 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -7.634 -6.873 -2.820 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -6.739 0.612 0.470 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -9.229 1.220 0.624 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -8.177 0.116 0.706 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -8.255 -0.556 2.084 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 34