REMARK Name = BDB062747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.734 3.420 -0.218 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -4.512 1.950 0.205 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.808 1.659 1.168 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.133 1.020 -0.586 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.566 1.321 -1.456 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.886 -0.421 -0.508 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.703 -0.852 -1.972 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.272 -0.221 -2.873 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.992 -1.955 -2.308 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.939 -2.056 -3.322 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.915 -2.692 -1.604 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.044 -3.275 -2.751 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.295 -2.961 -3.926 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.983 -4.093 -2.590 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.515 -4.226 -3.479 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.351 -4.753 -1.438 0.00 0.00 +0.163 C ATOM 17 C LIG 1 0.732 -3.801 -0.849 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.624 -2.573 -0.883 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.763 -4.401 -0.175 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.813 -5.410 -0.072 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.937 -3.707 0.372 0.00 0.00 +0.169 C ATOM 22 C LIG 1 4.067 -4.752 0.268 0.00 0.00 +0.234 C ATOM 23 O LIG 1 3.804 -5.943 0.061 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 5.367 -4.417 0.450 0.00 0.00 -0.303 N ATOM 25 H LIG 1 5.974 -5.186 0.183 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 6.007 -3.097 0.499 0.00 0.00 +0.156 C ATOM 27 C LIG 1 7.244 -3.240 1.375 0.00 0.00 +0.038 C ATOM 28 C LIG 1 6.349 -2.639 -0.944 0.00 0.00 +0.234 C ATOM 29 O LIG 1 6.154 -3.376 -1.913 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.842 -1.395 -1.190 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.961 -1.198 -2.181 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.288 -0.347 -0.267 0.00 0.00 +0.165 C ATOM 33 C LIG 1 6.891 1.016 -0.866 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.785 1.204 -2.078 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.863 2.098 -0.020 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.063 2.906 -0.604 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.670 2.461 0.769 0.00 0.00 +0.168 C ATOM 38 C LIG 1 5.994 3.756 1.547 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.156 4.034 1.859 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.990 4.548 2.023 0.00 0.00 -0.302 N ATOM 41 H LIG 1 5.371 5.390 2.451 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 3.655 4.726 1.429 0.00 0.00 +0.168 C ATOM 43 C LIG 1 2.631 5.061 2.518 0.00 0.00 +0.101 C ATOM 44 S LIG 1 0.895 5.275 1.980 0.00 0.00 -0.149 S ATOM 45 C LIG 1 0.515 3.631 1.287 0.00 0.00 +0.164 C ATOM 46 C LIG 1 0.636 3.669 -0.230 0.00 0.00 +0.223 C ATOM 47 O LIG 1 1.734 3.519 -0.779 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 -0.449 3.916 -1.008 0.00 0.00 -0.303 N ATOM 49 H LIG 1 -0.276 3.888 -2.012 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 -1.828 4.248 -0.635 0.00 0.00 +0.163 C ATOM 51 C LIG 1 -2.748 3.720 -1.755 0.00 0.00 +0.234 C ATOM 52 O LIG 1 -2.316 3.455 -2.878 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -4.088 3.566 -1.527 0.00 0.00 -0.302 N ATOM 54 H LIG 1 -4.541 3.143 -2.332 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 3.816 5.896 0.449 0.00 0.00 +0.232 C ATOM 56 O LIG 1 4.291 6.979 0.783 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 3.491 5.640 -0.850 0.00 0.00 -0.328 N ATOM 58 H LIG 1 2.901 4.843 -1.099 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 3.513 6.417 -1.498 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 -6.227 3.833 -0.272 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -6.889 3.644 1.099 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -7.797 5.770 -0.908 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -6.357 5.300 -0.746 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 21 64 ATOM 64 C LIG 1 2.686 -3.235 1.797 0.00 0.00 +0.152 C BRANCH 64 65 ATOM 65 C LIG 1 2.598 -4.395 2.747 0.00 0.00 +0.307 C ATOM 66 O LIG 1 1.681 -5.194 2.829 0.00 0.00 -0.251 OA BRANCH 65 67 ATOM 67 O LIG 1 3.689 -4.511 3.527 0.00 0.00 -0.481 OA ATOM 68 H LIG 1 3.519 -5.310 4.069 0.00 0.00 +0.295 HD ENDBRANCH 65 67 ENDBRANCH 64 65 ENDBRANCH 21 64 BRANCH 16 69 ATOM 69 C LIG 1 0.201 -6.128 -1.886 0.00 0.00 +0.067 C BRANCH 69 70 ATOM 70 C LIG 1 -0.875 -7.107 -2.306 0.00 0.00 -0.045 A ATOM 71 C LIG 1 -1.497 -7.926 -1.350 0.00 0.00 +0.007 A ATOM 72 C LIG 1 -2.504 -8.819 -1.724 0.00 0.00 +0.045 A ATOM 73 C LIG 1 -2.892 -8.891 -3.058 0.00 0.00 +0.117 A ATOM 74 C LIG 1 -2.288 -8.090 -4.018 0.00 0.00 +0.045 A ATOM 75 C LIG 1 -1.279 -7.200 -3.645 0.00 0.00 +0.007 A BRANCH 73 76 ATOM 76 O LIG 1 -3.874 -9.743 -3.466 0.00 0.00 -0.507 OA ATOM 77 H LIG 1 -4.157 -10.279 -2.706 0.00 0.00 +0.292 HD ENDBRANCH 73 76 ENDBRANCH 69 70 ENDBRANCH 16 69 BRANCH 11 78 ATOM 78 C LIG 1 -3.482 -3.693 -0.594 0.00 0.00 +0.034 C BRANCH 78 79 ATOM 79 C LIG 1 -4.112 -4.986 -1.152 0.00 0.00 -0.015 C ATOM 80 C LIG 1 -5.324 -4.745 -2.053 0.00 0.00 +0.007 C ATOM 81 C LIG 1 -4.517 -5.898 0.011 0.00 0.00 +0.007 C ENDBRANCH 78 79 ENDBRANCH 11 78 BRANCH 32 82 ATOM 82 C LIG 1 8.825 -0.387 -0.108 0.00 0.00 +0.086 C BRANCH 82 83 ATOM 83 C LIG 1 9.322 0.316 1.113 0.00 0.00 +0.038 A ATOM 84 N LIG 1 9.706 1.637 1.129 0.00 0.00 -0.348 N ATOM 85 H LIG 1 9.684 2.284 0.353 0.00 0.00 +0.166 HD ATOM 86 C LIG 1 10.072 1.949 2.406 0.00 0.00 +0.196 A ATOM 87 N LIG 1 9.969 0.912 3.203 0.00 0.00 -0.244 NA ATOM 88 C LIG 1 9.536 -0.117 2.405 0.00 0.00 +0.133 A ENDBRANCH 82 83 ENDBRANCH 32 82 BRANCH 37 89 ATOM 89 C LIG 1 5.084 1.419 1.719 0.00 0.00 +0.127 C BRANCH 89 90 ATOM 90 C LIG 1 6.006 0.789 2.742 0.00 0.00 +0.213 C ATOM 91 O LIG 1 5.969 -0.422 2.960 0.00 0.00 -0.276 OA ATOM 92 N LIG 1 6.810 1.590 3.484 0.00 0.00 -0.329 N ATOM 93 H LIG 1 7.164 2.478 3.140 0.00 0.00 +0.145 HD ATOM 94 H LIG 1 7.504 1.098 4.044 0.00 0.00 +0.145 HD ENDBRANCH 89 90 ENDBRANCH 37 89 BRANCH 50 95 ATOM 95 C LIG 1 -2.047 5.755 -0.393 0.00 0.00 +0.067 C BRANCH 95 96 ATOM 96 C LIG 1 -1.897 6.654 -1.601 0.00 0.00 -0.045 A ATOM 97 C LIG 1 -3.030 7.233 -2.196 0.00 0.00 +0.007 A ATOM 98 C LIG 1 -2.906 8.084 -3.297 0.00 0.00 +0.045 A ATOM 99 C LIG 1 -1.644 8.351 -3.814 0.00 0.00 +0.117 A ATOM 100 C LIG 1 -0.511 7.780 -3.247 0.00 0.00 +0.045 A ATOM 101 C LIG 1 -0.634 6.944 -2.135 0.00 0.00 +0.007 A BRANCH 99 102 ATOM 102 O LIG 1 -1.475 9.175 -4.885 0.00 0.00 -0.507 OA ATOM 103 H LIG 1 -2.297 9.664 -5.035 0.00 0.00 +0.292 HD ENDBRANCH 99 102 ENDBRANCH 95 96 ENDBRANCH 50 95 BRANCH 6 104 ATOM 104 C LIG 1 -6.122 -1.121 0.076 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 -6.397 -0.819 1.553 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 -5.293 -1.304 2.492 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 -5.711 -1.100 3.873 0.00 0.00 -0.356 N ATOM 108 H LIG 1 -6.051 -0.159 4.038 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 -4.928 -1.530 4.889 0.00 0.00 +0.188 C ATOM 110 N LIG 1 -3.886 -2.265 4.761 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 -3.465 -2.427 5.675 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 -5.390 -1.089 6.076 0.00 0.00 -0.370 N ATOM 113 H LIG 1 -6.404 -1.102 6.113 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 -5.000 -1.569 6.876 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 6 104 TORSDOF 24