REMARK Name = BDB058275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.542 -2.496 1.882 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.816 -0.668 1.729 0.00 0.00 +0.229 C ATOM 3 N LIG 1 -3.869 -1.279 2.367 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -4.088 -0.979 3.314 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.232 -1.161 0.765 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.421 0.672 2.318 0.00 0.00 +0.204 C BRANCH 6 7 ATOM 7 N LIG 1 -1.244 0.775 3.232 0.00 0.00 -0.171 NA BRANCH 7 8 ATOM 8 S LIG 1 -0.759 -0.597 4.104 0.00 0.00 +0.029 S ATOM 9 O LIG 1 0.257 -0.174 5.048 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -1.954 -1.272 4.561 0.00 0.00 -0.158 OA ATOM 11 C LIG 1 0.065 -1.605 2.883 0.00 0.00 +0.215 C ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 -1.283 2.051 4.026 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 -0.372 3.125 3.380 0.00 0.00 +0.089 C BRANCH 13 15 ATOM 14 C LIG 1 -1.515 5.324 2.782 0.00 0.00 +0.229 C ATOM 15 N LIG 1 -0.908 4.459 3.645 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -0.745 4.873 4.561 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.687 6.483 3.165 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -1.865 4.852 1.369 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 N LIG 1 -3.005 5.622 0.830 0.00 0.00 -0.171 NA BRANCH 19 20 ATOM 20 S LIG 1 -4.544 5.035 1.223 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -5.513 6.081 0.982 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -4.451 4.348 2.496 0.00 0.00 -0.158 OA ATOM 23 C LIG 1 -4.799 3.781 -0.024 0.00 0.00 +0.215 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -2.834 6.252 -0.505 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -1.581 7.173 -0.621 0.00 0.00 +0.093 C BRANCH 25 27 ATOM 26 C LIG 1 -0.905 6.384 -2.899 0.00 0.00 +0.229 C ATOM 27 N LIG 1 -0.598 6.613 -1.574 0.00 0.00 -0.310 N ATOM 28 H LIG 1 0.387 6.615 -1.319 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -2.035 6.553 -3.353 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 0.244 5.901 -3.765 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 N LIG 1 1.015 4.755 -3.136 0.00 0.00 -0.171 NA BRANCH 31 32 ATOM 32 S LIG 1 2.672 4.899 -3.545 0.00 0.00 +0.029 S ATOM 33 O LIG 1 2.805 4.501 -4.929 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 3.089 6.209 -3.090 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 3.493 3.701 -2.514 0.00 0.00 +0.215 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 0.374 3.420 -3.459 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 -0.659 3.023 -2.367 0.00 0.00 +0.089 C BRANCH 37 40 ATOM 38 C LIG 1 -3.175 3.611 -3.940 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -2.803 2.229 -3.496 0.00 0.00 +0.210 C ATOM 40 N LIG 1 -1.637 2.033 -2.815 0.00 0.00 -0.311 N ATOM 41 H LIG 1 -1.499 1.053 -2.596 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -3.542 1.267 -3.705 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 -0.019 2.608 -1.021 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 1.031 1.476 -1.004 0.00 0.00 -0.015 C ATOM 45 C LIG 1 1.652 1.375 0.391 0.00 0.00 +0.007 C ATOM 46 C LIG 1 0.495 0.110 -1.415 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 47 ATOM 47 C LIG 1 -1.952 8.625 -1.004 0.00 0.00 +0.058 C BRANCH 47 48 ATOM 48 C LIG 1 -2.527 9.406 0.152 0.00 0.00 -0.046 A ATOM 49 C LIG 1 -3.913 9.550 0.304 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -4.438 10.241 1.396 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -3.585 10.794 2.349 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -2.206 10.662 2.208 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -1.678 9.970 1.116 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 25 47 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 13 15 BRANCH 13 54 ATOM 54 C LIG 1 1.081 3.020 3.889 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 2.036 4.045 3.257 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 C LIG 1 1.760 5.443 3.733 0.00 0.00 +0.305 C ATOM 57 O LIG 1 1.551 5.784 4.886 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 1.698 6.324 2.714 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 1.389 7.157 3.139 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 13 54 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 60 ATOM 60 C LIG 1 -5.136 -2.316 0.465 0.00 0.00 +0.060 C BRANCH 60 61 ATOM 61 C LIG 1 -6.129 -1.190 0.303 0.00 0.00 -0.021 A ATOM 62 C LIG 1 -6.660 -0.748 -0.957 0.00 0.00 +0.003 A ATOM 63 C LIG 1 -7.556 0.291 -0.703 0.00 0.00 +0.047 A ATOM 64 C LIG 1 -8.256 0.953 -1.718 0.00 0.00 +0.026 A ATOM 65 C LIG 1 -8.037 0.536 -3.035 0.00 0.00 +0.002 A ATOM 66 C LIG 1 -7.157 -0.504 -3.321 0.00 0.00 +0.001 A ATOM 67 N LIG 1 -7.593 0.464 0.659 0.00 0.00 -0.360 N ATOM 68 H LIG 1 -8.185 1.129 1.136 0.00 0.00 +0.165 HD ATOM 69 C LIG 1 -6.465 -1.154 -2.292 0.00 0.00 +0.010 A ATOM 70 C LIG 1 -6.741 -0.418 1.273 0.00 0.00 +0.087 A ENDBRANCH 60 61 ENDBRANCH 1 60 BRANCH 1 71 ATOM 71 C LIG 1 -3.606 -3.726 2.009 0.00 0.00 +0.132 C BRANCH 71 72 ATOM 72 N LIG 1 -4.099 -4.960 1.343 0.00 0.00 -0.171 NA BRANCH 72 73 ATOM 73 S LIG 1 -5.435 -5.765 2.014 0.00 0.00 +0.029 S ATOM 74 O LIG 1 -5.807 -6.834 1.117 0.00 0.00 -0.158 OA ATOM 75 O LIG 1 -6.398 -4.775 2.439 0.00 0.00 -0.158 OA ATOM 76 C LIG 1 -4.748 -6.505 3.485 0.00 0.00 +0.215 C ENDBRANCH 72 73 BRANCH 72 77 ATOM 77 C LIG 1 -3.033 -5.838 0.785 0.00 0.00 +0.204 C BRANCH 77 78 ATOM 78 C LIG 1 -2.831 -5.695 -0.716 0.00 0.00 +0.229 C ATOM 79 N LIG 1 -2.387 -4.458 -1.129 0.00 0.00 -0.310 N ATOM 80 H LIG 1 -2.316 -3.707 -0.457 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 -2.950 -6.644 -1.488 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 -1.963 -4.166 -2.518 0.00 0.00 +0.089 C BRANCH 82 83 ATOM 83 C LIG 1 -1.746 -2.642 -2.608 0.00 0.00 +0.023 C BRANCH 83 84 ATOM 84 C LIG 1 -1.846 -2.003 -3.993 0.00 0.00 +0.003 C BRANCH 84 85 ATOM 85 C LIG 1 -3.243 -2.087 -4.612 0.00 0.00 +0.015 C BRANCH 85 86 ATOM 86 C LIG 1 -3.317 -1.544 -6.041 0.00 0.00 +0.077 C BRANCH 86 87 ATOM 87 N LIG 1 -2.848 -0.162 -6.143 0.00 0.00 -0.330 NA ATOM 88 H LIG 1 -3.223 0.345 -5.328 0.00 0.00 +0.118 HD ATOM 89 H LIG 1 -3.286 0.278 -6.945 0.00 0.00 +0.118 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 BRANCH 82 90 ATOM 90 C LIG 1 -0.736 -5.053 -2.879 0.00 0.00 +0.131 C BRANCH 90 91 ATOM 91 N LIG 1 0.179 -4.504 -3.948 0.00 0.00 -0.171 NA BRANCH 91 92 ATOM 92 S LIG 1 -0.229 -5.068 -5.523 0.00 0.00 +0.033 S ATOM 93 O LIG 1 -1.671 -5.004 -5.645 0.00 0.00 -0.158 OA ATOM 94 O LIG 1 0.488 -6.313 -5.716 0.00 0.00 -0.158 OA BRANCH 92 95 ATOM 95 C LIG 1 0.489 -3.810 -6.594 0.00 0.00 +0.188 C BRANCH 95 96 ATOM 96 C LIG 1 0.496 -4.211 -8.076 0.00 0.00 +0.005 C ATOM 97 C LIG 1 -0.903 -4.204 -8.692 0.00 0.00 +0.009 C ATOM 98 C LIG 1 1.401 -3.253 -8.856 0.00 0.00 +0.009 C ENDBRANCH 95 96 ENDBRANCH 92 95 ENDBRANCH 91 92 BRANCH 91 99 ATOM 99 C LIG 1 1.618 -4.749 -3.607 0.00 0.00 +0.204 C BRANCH 99 100 ATOM 100 C LIG 1 2.171 -4.086 -2.346 0.00 0.00 +0.229 C ATOM 101 N LIG 1 3.554 -4.201 -2.232 0.00 0.00 -0.310 N ATOM 102 H LIG 1 4.039 -4.764 -2.924 0.00 0.00 +0.149 HD ATOM 103 O LIG 1 1.484 -3.558 -1.477 0.00 0.00 -0.274 OA BRANCH 101 104 ATOM 104 C LIG 1 4.233 -3.956 -0.957 0.00 0.00 +0.089 C BRANCH 104 105 ATOM 105 C LIG 1 4.091 -5.197 -0.039 0.00 0.00 +0.026 C BRANCH 105 106 ATOM 106 C LIG 1 4.275 -6.598 -0.670 0.00 0.00 -0.015 C ATOM 107 C LIG 1 5.664 -6.838 -1.258 0.00 0.00 +0.007 C ATOM 108 C LIG 1 3.983 -7.673 0.384 0.00 0.00 +0.007 C ENDBRANCH 105 106 ENDBRANCH 104 105 BRANCH 104 109 ATOM 109 C LIG 1 5.689 -3.462 -1.163 0.00 0.00 +0.131 C BRANCH 109 110 ATOM 110 N LIG 1 6.159 -2.484 -0.137 0.00 0.00 -0.171 NA BRANCH 110 111 ATOM 111 S LIG 1 5.462 -0.945 -0.150 0.00 0.00 +0.033 S ATOM 112 O LIG 1 4.815 -0.759 -1.432 0.00 0.00 -0.158 OA ATOM 113 O LIG 1 4.707 -0.812 1.079 0.00 0.00 -0.158 OA BRANCH 111 114 ATOM 114 C LIG 1 6.893 0.139 -0.109 0.00 0.00 +0.188 C BRANCH 114 115 ATOM 115 C LIG 1 6.544 1.598 -0.447 0.00 0.00 +0.005 C ATOM 116 C LIG 1 5.776 2.287 0.682 0.00 0.00 +0.009 C ATOM 117 C LIG 1 7.829 2.378 -0.739 0.00 0.00 +0.009 C ENDBRANCH 114 115 ENDBRANCH 111 114 ENDBRANCH 110 111 BRANCH 110 118 ATOM 118 C LIG 1 6.512 -3.087 1.171 0.00 0.00 +0.204 C BRANCH 118 119 ATOM 119 C LIG 1 7.386 -2.257 2.094 0.00 0.00 +0.229 C ATOM 120 N LIG 1 6.735 -1.808 3.215 0.00 0.00 -0.310 N ATOM 121 H LIG 1 5.719 -1.805 3.209 0.00 0.00 +0.149 HD ATOM 122 O LIG 1 8.566 -2.020 1.855 0.00 0.00 -0.274 OA BRANCH 120 123 ATOM 123 C LIG 1 7.366 -1.108 4.327 0.00 0.00 +0.086 C ATOM 124 C LIG 1 7.577 0.365 3.993 0.00 0.00 +0.029 C BRANCH 123 125 ATOM 125 C LIG 1 6.553 -1.303 5.637 0.00 0.00 +0.131 C BRANCH 125 126 ATOM 126 N LIG 1 5.093 -1.455 5.362 0.00 0.00 -0.171 NA BRANCH 126 127 ATOM 127 S LIG 1 4.395 -2.982 5.443 0.00 0.00 +0.029 S ATOM 128 O LIG 1 5.370 -3.942 4.979 0.00 0.00 -0.158 OA ATOM 129 O LIG 1 3.108 -2.881 4.785 0.00 0.00 -0.158 OA ATOM 130 C LIG 1 4.141 -3.216 7.192 0.00 0.00 +0.215 C ENDBRANCH 126 127 BRANCH 126 131 ATOM 131 C LIG 1 4.236 -0.265 5.617 0.00 0.00 +0.204 C BRANCH 131 132 ATOM 132 C LIG 1 3.911 0.388 4.282 0.00 0.00 +0.226 C ATOM 133 O LIG 1 4.247 1.533 3.992 0.00 0.00 -0.275 OA ATOM 134 N LIG 1 3.231 -0.400 3.400 0.00 0.00 -0.328 N ATOM 135 H LIG 1 3.128 -1.394 3.595 0.00 0.00 +0.145 HD ATOM 136 H LIG 1 3.317 -0.148 2.419 0.00 0.00 +0.145 HD ENDBRANCH 131 132 ENDBRANCH 126 131 ENDBRANCH 125 126 ENDBRANCH 123 125 ENDBRANCH 120 123 ENDBRANCH 118 119 ENDBRANCH 110 118 ENDBRANCH 109 110 ENDBRANCH 104 109 ENDBRANCH 101 104 ENDBRANCH 99 100 ENDBRANCH 91 99 ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 79 82 ENDBRANCH 77 78 ENDBRANCH 72 77 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 63