REMARK Name = BDB062742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.129 1.949 -1.470 0.00 0.00 +0.162 C ATOM 2 C LIG 1 3.727 1.368 -1.148 0.00 0.00 +0.234 C ATOM 3 O LIG 1 2.775 1.633 -1.887 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 3.470 0.648 -0.015 0.00 0.00 -0.302 N ATOM 5 H LIG 1 2.481 0.417 0.003 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 4.310 -0.394 0.584 0.00 0.00 +0.159 C ATOM 7 C LIG 1 3.878 -1.708 -0.112 0.00 0.00 +0.234 C ATOM 8 O LIG 1 4.430 -2.096 -1.139 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 2.759 -2.306 0.411 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.334 -1.961 1.269 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 2.053 -3.434 -0.195 0.00 0.00 +0.159 C ATOM 12 C LIG 1 0.798 -3.670 0.676 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.653 -3.079 1.753 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.153 -4.575 0.299 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.894 -4.583 1.002 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.611 -4.783 -1.087 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -1.938 -3.993 -1.189 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -1.971 -2.826 -1.579 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -3.036 -4.617 -0.623 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -2.840 -5.441 -0.061 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -4.182 -3.819 -0.164 0.00 0.00 +0.169 C ATOM 22 C LIG 1 -3.809 -3.466 1.289 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -2.980 -4.149 1.905 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 -4.373 -2.414 1.932 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -3.985 -2.275 2.863 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -5.603 -1.654 1.644 0.00 0.00 +0.163 C ATOM 27 C LIG 1 -5.291 -0.205 2.047 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -5.175 0.130 3.233 0.00 0.00 -0.274 OA ATOM 29 N LIG 1 -5.031 0.761 1.133 0.00 0.00 -0.302 N ATOM 30 H LIG 1 -4.641 1.571 1.605 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -4.662 0.690 -0.287 0.00 0.00 +0.165 C ATOM 32 C LIG 1 -3.568 1.770 -0.500 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -2.673 1.627 -1.331 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -3.619 2.952 0.218 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -2.741 3.427 0.035 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.764 3.884 0.198 0.00 0.00 +0.168 C ATOM 37 C LIG 1 -4.542 5.291 -0.412 0.00 0.00 +0.234 C ATOM 38 O LIG 1 -5.489 5.850 -0.977 0.00 0.00 -0.274 OA ATOM 39 N LIG 1 -3.391 5.998 -0.305 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -3.515 6.946 -0.656 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -2.204 5.838 0.547 0.00 0.00 +0.168 C ATOM 42 C LIG 1 -1.028 5.281 -0.266 0.00 0.00 +0.101 C ATOM 43 S LIG 1 -0.294 3.836 0.589 0.00 0.00 -0.149 S ATOM 44 C LIG 1 1.432 4.038 0.055 0.00 0.00 +0.164 C ATOM 45 C LIG 1 2.125 5.213 0.739 0.00 0.00 +0.223 C ATOM 46 O LIG 1 1.584 5.931 1.580 0.00 0.00 -0.275 OA ATOM 47 N LIG 1 3.403 5.514 0.351 0.00 0.00 -0.303 N ATOM 48 H LIG 1 3.856 6.171 0.980 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 4.291 4.724 -0.509 0.00 0.00 +0.163 C ATOM 50 C LIG 1 5.104 3.720 0.339 0.00 0.00 +0.234 C ATOM 51 O LIG 1 5.332 3.896 1.535 0.00 0.00 -0.274 OA ATOM 52 N LIG 1 5.617 2.592 -0.245 0.00 0.00 -0.302 N ATOM 53 H LIG 1 6.085 2.006 0.432 0.00 0.00 +0.150 HD ENDROOT BRANCH 41 54 ATOM 54 C LIG 1 -1.833 7.238 1.075 0.00 0.00 +0.232 C ATOM 55 O LIG 1 -2.364 8.269 0.664 0.00 0.00 -0.274 OA ATOM 56 N LIG 1 -0.844 7.302 2.010 0.00 0.00 -0.328 N ATOM 57 H LIG 1 -0.145 6.560 2.112 0.00 0.00 +0.145 HD ATOM 58 H LIG 1 -0.529 8.224 2.281 0.00 0.00 +0.145 HD ENDBRANCH 41 54 BRANCH 1 59 ATOM 59 C LIG 1 6.151 0.956 -2.069 0.00 0.00 +0.015 C ATOM 60 C LIG 1 5.578 0.296 -3.332 0.00 0.00 +0.010 C BRANCH 59 62 ATOM 61 C LIG 1 8.613 0.736 -2.769 0.00 0.00 +0.004 C ATOM 62 C LIG 1 7.481 1.682 -2.387 0.00 0.00 +0.002 C ENDBRANCH 59 62 ENDBRANCH 1 59 BRANCH 21 63 ATOM 63 C LIG 1 -5.467 -4.635 -0.227 0.00 0.00 +0.152 C BRANCH 63 64 ATOM 64 C LIG 1 -5.869 -4.896 -1.657 0.00 0.00 +0.307 C ATOM 65 O LIG 1 -5.368 -4.363 -2.632 0.00 0.00 -0.251 OA BRANCH 64 66 ATOM 66 O LIG 1 -6.886 -5.781 -1.762 0.00 0.00 -0.481 OA ATOM 67 H LIG 1 -7.226 -6.122 -0.912 0.00 0.00 +0.295 HD ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 21 63 BRANCH 26 68 ATOM 68 C LIG 1 -6.729 -2.219 2.543 0.00 0.00 +0.067 C BRANCH 68 69 ATOM 69 C LIG 1 -8.090 -1.601 2.339 0.00 0.00 -0.045 A ATOM 70 C LIG 1 -9.027 -2.202 1.486 0.00 0.00 +0.007 A ATOM 71 C LIG 1 -10.280 -1.618 1.282 0.00 0.00 +0.045 A ATOM 72 C LIG 1 -10.598 -0.432 1.933 0.00 0.00 +0.117 A ATOM 73 C LIG 1 -9.694 0.165 2.801 0.00 0.00 +0.045 A ATOM 74 C LIG 1 -8.444 -0.420 3.006 0.00 0.00 +0.007 A BRANCH 72 75 ATOM 75 O LIG 1 -11.796 0.186 1.735 0.00 0.00 -0.507 OA ATOM 76 H LIG 1 -12.266 -0.275 1.020 0.00 0.00 +0.292 HD ENDBRANCH 72 75 ENDBRANCH 68 69 ENDBRANCH 26 68 BRANCH 16 77 ATOM 77 C LIG 1 -0.720 -6.280 -1.414 0.00 0.00 +0.067 C BRANCH 77 78 ATOM 78 C LIG 1 -1.302 -6.590 -2.772 0.00 0.00 -0.045 A ATOM 79 C LIG 1 -2.437 -7.407 -2.880 0.00 0.00 +0.007 A ATOM 80 C LIG 1 -2.983 -7.702 -4.131 0.00 0.00 +0.045 A ATOM 81 C LIG 1 -2.395 -7.189 -5.277 0.00 0.00 +0.117 A ATOM 82 C LIG 1 -1.260 -6.389 -5.196 0.00 0.00 +0.045 A ATOM 83 C LIG 1 -0.712 -6.093 -3.944 0.00 0.00 +0.007 A BRANCH 81 84 ATOM 84 O LIG 1 -2.961 -7.500 -6.476 0.00 0.00 -0.507 OA ATOM 85 H LIG 1 -2.528 -6.975 -7.169 0.00 0.00 +0.292 HD ENDBRANCH 81 84 ENDBRANCH 77 78 ENDBRANCH 16 77 BRANCH 11 86 ATOM 86 C LIG 1 2.913 -4.699 -0.370 0.00 0.00 +0.034 C BRANCH 86 87 ATOM 87 C LIG 1 3.840 -5.095 0.803 0.00 0.00 -0.015 C ATOM 88 C LIG 1 4.736 -6.264 0.371 0.00 0.00 +0.007 C ATOM 89 C LIG 1 3.081 -5.479 2.072 0.00 0.00 +0.007 C ENDBRANCH 86 87 ENDBRANCH 11 86 BRANCH 31 90 ATOM 90 C LIG 1 -5.815 0.963 -1.262 0.00 0.00 +0.086 C BRANCH 90 91 ATOM 91 C LIG 1 -6.650 -0.218 -1.604 0.00 0.00 +0.038 A ATOM 92 N LIG 1 -6.300 -1.179 -2.523 0.00 0.00 -0.348 N ATOM 93 H LIG 1 -5.440 -1.243 -3.053 0.00 0.00 +0.166 HD ATOM 94 C LIG 1 -7.361 -2.038 -2.633 0.00 0.00 +0.196 A ATOM 95 N LIG 1 -8.332 -1.719 -1.808 0.00 0.00 -0.244 NA ATOM 96 C LIG 1 -7.925 -0.558 -1.211 0.00 0.00 +0.133 A ENDBRANCH 90 91 ENDBRANCH 31 90 BRANCH 36 97 ATOM 97 C LIG 1 -5.564 3.999 1.503 0.00 0.00 +0.127 C BRANCH 97 98 ATOM 98 C LIG 1 -4.703 4.202 2.719 0.00 0.00 +0.213 C ATOM 99 O LIG 1 -4.217 5.287 3.018 0.00 0.00 -0.276 OA ATOM 100 N LIG 1 -4.447 3.091 3.471 0.00 0.00 -0.329 N ATOM 101 H LIG 1 -3.928 3.266 4.326 0.00 0.00 +0.145 HD ATOM 102 H LIG 1 -5.083 2.300 3.518 0.00 0.00 +0.145 HD ENDBRANCH 97 98 ENDBRANCH 36 97 BRANCH 49 103 ATOM 103 C LIG 1 5.215 5.616 -1.364 0.00 0.00 +0.067 C BRANCH 103 104 ATOM 104 C LIG 1 6.081 6.576 -0.580 0.00 0.00 -0.045 A ATOM 105 C LIG 1 5.634 7.879 -0.310 0.00 0.00 +0.007 A ATOM 106 C LIG 1 6.415 8.754 0.448 0.00 0.00 +0.045 A ATOM 107 C LIG 1 7.646 8.326 0.931 0.00 0.00 +0.117 A ATOM 108 C LIG 1 8.113 7.047 0.659 0.00 0.00 +0.045 A ATOM 109 C LIG 1 7.330 6.170 -0.090 0.00 0.00 +0.007 A BRANCH 107 110 ATOM 110 O LIG 1 8.435 9.147 1.682 0.00 0.00 -0.507 OA ATOM 111 H LIG 1 7.922 9.937 1.916 0.00 0.00 +0.292 HD ENDBRANCH 107 110 ENDBRANCH 103 104 ENDBRANCH 49 103 BRANCH 6 112 ATOM 112 C LIG 1 4.157 -0.455 2.111 0.00 0.00 +0.033 C BRANCH 112 113 ATOM 113 C LIG 1 5.099 0.472 2.892 0.00 0.00 +0.023 C BRANCH 113 114 ATOM 114 C LIG 1 6.592 0.205 2.680 0.00 0.00 +0.115 C BRANCH 114 115 ATOM 115 N LIG 1 6.887 -1.205 2.885 0.00 0.00 -0.356 N ATOM 116 H LIG 1 6.805 -1.439 3.873 0.00 0.00 +0.162 HD BRANCH 115 117 ATOM 117 C LIG 1 8.036 -1.761 2.445 0.00 0.00 +0.188 C ATOM 118 N LIG 1 8.771 -2.434 3.252 0.00 0.00 -0.269 NA ATOM 119 H LIG 1 9.598 -2.779 2.765 0.00 0.00 +0.190 HD BRANCH 117 120 ATOM 120 N LIG 1 8.301 -1.590 1.137 0.00 0.00 -0.370 N ATOM 121 H LIG 1 9.014 -2.208 0.771 0.00 0.00 +0.159 HD ATOM 122 H LIG 1 7.467 -1.649 0.565 0.00 0.00 +0.159 HD ENDBRANCH 117 120 ENDBRANCH 115 117 ENDBRANCH 114 115 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 6 112 TORSDOF 27