REMARK Name = BDB058276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 0.104 0.556 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.679 0.940 -1.587 0.00 0.00 +0.229 C ATOM 3 N LIG 1 0.458 1.084 -0.236 0.00 0.00 -0.310 N ATOM 4 H LIG 1 1.177 1.606 0.263 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.234 -0.014 -2.229 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.426 2.065 -2.295 0.00 0.00 +0.204 C BRANCH 6 7 ATOM 7 N LIG 1 2.031 3.154 -1.474 0.00 0.00 -0.171 NA BRANCH 7 8 ATOM 8 S LIG 1 3.421 2.746 -0.588 0.00 0.00 +0.029 S ATOM 9 O LIG 1 3.837 3.940 0.123 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 3.099 1.554 0.160 0.00 0.00 -0.158 OA ATOM 11 C LIG 1 4.635 2.360 -1.844 0.00 0.00 +0.215 C ENDBRANCH 7 8 BRANCH 7 12 ATOM 12 C LIG 1 2.060 4.484 -2.172 0.00 0.00 +0.131 C BRANCH 12 13 ATOM 13 C LIG 1 0.923 5.433 -1.708 0.00 0.00 +0.089 C BRANCH 13 15 ATOM 14 C LIG 1 -1.283 6.114 -2.579 0.00 0.00 +0.229 C ATOM 15 N LIG 1 -0.362 5.100 -2.331 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -0.714 4.149 -2.251 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.002 7.302 -2.424 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 -2.663 5.641 -3.002 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 N LIG 1 -3.760 5.891 -2.026 0.00 0.00 -0.171 NA BRANCH 19 20 ATOM 20 S LIG 1 -4.623 7.330 -2.288 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -3.976 8.394 -1.556 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -4.882 7.440 -3.709 0.00 0.00 -0.158 OA ATOM 23 C LIG 1 -6.182 6.978 -1.502 0.00 0.00 +0.215 C ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -3.449 5.534 -0.606 0.00 0.00 +0.132 C BRANCH 24 25 ATOM 25 C LIG 1 -4.284 4.315 -0.150 0.00 0.00 +0.093 C BRANCH 25 27 ATOM 26 C LIG 1 -5.143 2.377 -1.470 0.00 0.00 +0.229 C ATOM 27 N LIG 1 -4.107 3.188 -1.070 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -3.171 2.961 -1.400 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -6.312 2.553 -1.132 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.722 1.223 -2.368 0.00 0.00 +0.204 C BRANCH 30 31 ATOM 31 N LIG 1 -4.239 1.732 -3.689 0.00 0.00 -0.171 NA BRANCH 31 32 ATOM 32 S LIG 1 -2.560 1.795 -3.893 0.00 0.00 +0.029 S ATOM 33 O LIG 1 -2.247 2.567 -5.073 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 -1.989 2.215 -2.624 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 -2.130 0.094 -4.207 0.00 0.00 +0.215 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 -5.101 1.245 -4.809 0.00 0.00 +0.131 C BRANCH 36 37 ATOM 37 C LIG 1 -4.995 2.030 -6.137 0.00 0.00 +0.089 C BRANCH 37 40 ATOM 38 C LIG 1 -6.135 -0.445 -8.795 0.00 0.00 +0.109 C ATOM 39 C LIG 1 -5.252 0.149 -7.734 0.00 0.00 +0.210 C ATOM 40 N LIG 1 -5.727 1.327 -7.199 0.00 0.00 -0.311 N ATOM 41 H LIG 1 -6.700 1.565 -7.348 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -4.219 -0.402 -7.359 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 -5.535 3.466 -5.963 0.00 0.00 +0.026 C BRANCH 43 44 ATOM 44 C LIG 1 -5.379 4.365 -7.208 0.00 0.00 -0.015 C ATOM 45 C LIG 1 -6.202 5.645 -7.026 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -3.917 4.727 -7.475 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 -3.908 3.864 1.277 0.00 0.00 +0.058 C BRANCH 47 48 ATOM 48 C LIG 1 -4.213 4.883 2.343 0.00 0.00 -0.046 A ATOM 49 C LIG 1 -5.530 5.069 2.784 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.821 6.022 3.761 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -4.799 6.799 4.304 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -3.486 6.622 3.871 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -3.192 5.666 2.897 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 0.752 5.522 -0.180 0.00 0.00 +0.035 C BRANCH 54 55 ATOM 55 C LIG 1 1.838 6.343 0.509 0.00 0.00 +0.122 C BRANCH 55 56 ATOM 56 C LIG 1 1.889 5.973 1.969 0.00 0.00 +0.305 C ATOM 57 O LIG 1 1.109 6.408 2.805 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 2.832 5.054 2.267 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 3.362 4.752 1.490 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 -1.752 0.027 -0.005 0.00 0.00 +0.060 C BRANCH 60 61 ATOM 61 C LIG 1 -2.847 -0.317 0.957 0.00 0.00 -0.021 A ATOM 62 C LIG 1 -3.914 -1.254 0.739 0.00 0.00 +0.003 A ATOM 63 C LIG 1 -4.727 -1.234 1.874 0.00 0.00 +0.047 A ATOM 64 C LIG 1 -5.862 -2.041 2.011 0.00 0.00 +0.026 A ATOM 65 C LIG 1 -6.184 -2.894 0.952 0.00 0.00 +0.002 A ATOM 66 C LIG 1 -5.404 -2.932 -0.201 0.00 0.00 +0.001 A ATOM 67 N LIG 1 -4.201 -0.301 2.733 0.00 0.00 -0.360 N ATOM 68 H LIG 1 -4.599 -0.058 3.631 0.00 0.00 +0.165 HD ATOM 69 C LIG 1 -4.273 -2.118 -0.320 0.00 0.00 +0.010 A ATOM 70 C LIG 1 -3.086 0.273 2.183 0.00 0.00 +0.087 A ENDBRANCH 60 61 ENDBRANCH 1 60 BRANCH 1 71 ATOM 71 C LIG 1 0.433 -1.259 0.650 0.00 0.00 +0.132 C BRANCH 71 72 ATOM 72 N LIG 1 -0.342 -2.268 1.418 0.00 0.00 -0.171 NA BRANCH 72 73 ATOM 73 S LIG 1 0.127 -2.698 2.975 0.00 0.00 +0.029 S ATOM 74 O LIG 1 -0.896 -3.572 3.512 0.00 0.00 -0.158 OA ATOM 75 O LIG 1 1.509 -3.119 2.960 0.00 0.00 -0.158 OA ATOM 76 C LIG 1 0.030 -1.163 3.863 0.00 0.00 +0.215 C ENDBRANCH 72 73 BRANCH 72 77 ATOM 77 C LIG 1 -0.893 -3.363 0.596 0.00 0.00 +0.204 C BRANCH 77 78 ATOM 78 C LIG 1 0.047 -4.301 -0.152 0.00 0.00 +0.229 C ATOM 79 N LIG 1 -0.657 -5.198 -0.939 0.00 0.00 -0.310 N ATOM 80 H LIG 1 -1.663 -5.077 -0.981 0.00 0.00 +0.149 HD ATOM 81 O LIG 1 1.273 -4.256 -0.125 0.00 0.00 -0.274 OA BRANCH 79 82 ATOM 82 C LIG 1 -0.091 -6.029 -2.001 0.00 0.00 +0.089 C BRANCH 82 83 ATOM 83 C LIG 1 0.230 -5.173 -3.248 0.00 0.00 +0.023 C BRANCH 83 84 ATOM 84 C LIG 1 -1.030 -4.574 -3.887 0.00 0.00 +0.003 C BRANCH 84 85 ATOM 85 C LIG 1 -0.698 -3.737 -5.127 0.00 0.00 +0.015 C BRANCH 85 86 ATOM 86 C LIG 1 -1.972 -3.266 -5.830 0.00 0.00 +0.077 C BRANCH 86 87 ATOM 87 N LIG 1 -1.650 -2.415 -6.966 0.00 0.00 -0.330 NA ATOM 88 H LIG 1 -2.516 -2.024 -7.356 0.00 0.00 +0.118 HD ATOM 89 H LIG 1 -1.108 -1.607 -6.667 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 1.143 -6.876 -1.614 0.00 0.00 +0.131 C BRANCH 90 91 ATOM 91 N LIG 1 1.088 -7.619 -0.292 0.00 0.00 -0.171 NA BRANCH 91 92 ATOM 92 S LIG 1 -0.265 -8.661 -0.060 0.00 0.00 +0.029 S ATOM 93 O LIG 1 0.103 -9.719 0.855 0.00 0.00 -0.158 OA ATOM 94 O LIG 1 -0.827 -8.967 -1.358 0.00 0.00 -0.158 OA ATOM 95 C LIG 1 -1.407 -7.633 0.837 0.00 0.00 +0.215 C ENDBRANCH 91 92 BRANCH 91 96 ATOM 96 C LIG 1 2.399 -8.331 -0.050 0.00 0.00 +0.204 C BRANCH 96 97 ATOM 97 C LIG 1 3.493 -7.579 0.685 0.00 0.00 +0.229 C ATOM 98 N LIG 1 3.539 -6.210 0.519 0.00 0.00 -0.310 N ATOM 99 H LIG 1 2.648 -5.747 0.330 0.00 0.00 +0.149 HD ATOM 100 O LIG 1 4.350 -8.190 1.323 0.00 0.00 -0.274 OA BRANCH 98 101 ATOM 101 C LIG 1 4.598 -5.405 1.144 0.00 0.00 +0.089 C BRANCH 101 102 ATOM 102 C LIG 1 4.238 -3.903 1.145 0.00 0.00 +0.131 C BRANCH 102 103 ATOM 103 N LIG 1 5.184 -3.043 1.942 0.00 0.00 -0.171 NA BRANCH 103 104 ATOM 104 S LIG 1 5.026 -1.371 1.606 0.00 0.00 +0.033 S ATOM 105 O LIG 1 4.304 -0.762 2.706 0.00 0.00 -0.158 OA ATOM 106 O LIG 1 4.575 -1.221 0.237 0.00 0.00 -0.158 OA BRANCH 104 107 ATOM 107 C LIG 1 6.743 -0.836 1.647 0.00 0.00 +0.188 C BRANCH 107 108 ATOM 108 C LIG 1 6.957 0.538 0.997 0.00 0.00 +0.005 C ATOM 109 C LIG 1 6.352 1.679 1.815 0.00 0.00 +0.009 C ATOM 110 C LIG 1 8.456 0.789 0.805 0.00 0.00 +0.009 C ENDBRANCH 107 108 ENDBRANCH 104 107 ENDBRANCH 103 104 BRANCH 103 111 ATOM 111 C LIG 1 5.172 -3.404 3.398 0.00 0.00 +0.204 C BRANCH 111 112 ATOM 112 C LIG 1 6.106 -2.642 4.321 0.00 0.00 +0.229 C ATOM 113 N LIG 1 5.497 -1.678 5.088 0.00 0.00 -0.308 N ATOM 114 H LIG 1 4.643 -1.264 4.711 0.00 0.00 +0.149 HD ATOM 115 O LIG 1 7.311 -2.875 4.374 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 CA LIG 1 6.204 -0.888 6.101 0.00 0.00 +0.114 C BRANCH 116 117 ATOM 117 C LIG 1 5.198 -0.144 7.019 0.00 0.00 +0.134 C BRANCH 117 118 ATOM 118 N LIG 1 3.886 0.120 6.314 0.00 0.00 -0.171 NA BRANCH 118 119 ATOM 119 S LIG 1 2.493 -0.196 7.234 0.00 0.00 +0.029 S ATOM 120 O LIG 1 1.358 0.291 6.477 0.00 0.00 -0.158 OA ATOM 121 O LIG 1 2.718 0.260 8.585 0.00 0.00 -0.158 OA ATOM 122 C LIG 1 2.441 -1.978 7.215 0.00 0.00 +0.215 C ENDBRANCH 118 119 BRANCH 118 123 ATOM 123 C LIG 1 3.854 1.417 5.566 0.00 0.00 +0.204 C BRANCH 123 124 ATOM 124 C LIG 1 3.773 2.655 6.441 0.00 0.00 +0.226 C ATOM 125 O LIG 1 4.768 3.268 6.817 0.00 0.00 -0.275 OA ATOM 126 N LIG 1 2.521 3.042 6.815 0.00 0.00 -0.328 N ATOM 127 H LIG 1 1.731 2.406 6.759 0.00 0.00 +0.145 HD ATOM 128 H LIG 1 2.462 3.789 7.498 0.00 0.00 +0.145 HD ENDBRANCH 123 124 ENDBRANCH 118 123 ENDBRANCH 117 118 ENDBRANCH 116 117 BRANCH 116 129 ATOM 129 C LIG 1 7.262 0.066 5.526 0.00 0.00 +0.179 C BRANCH 129 130 ATOM 130 O LIG 1 7.984 0.693 6.582 0.00 0.00 -0.393 OA ATOM 131 H LIG 1 8.604 1.325 6.176 0.00 0.00 +0.209 HD ENDBRANCH 129 130 ENDBRANCH 116 129 ENDBRANCH 113 116 ENDBRANCH 111 112 ENDBRANCH 103 111 ENDBRANCH 102 103 ENDBRANCH 101 102 BRANCH 101 132 ATOM 132 C LIG 1 6.011 -5.705 0.572 0.00 0.00 +0.026 C BRANCH 132 133 ATOM 133 C LIG 1 6.368 -5.357 -0.891 0.00 0.00 -0.015 C ATOM 134 C LIG 1 5.301 -5.724 -1.920 0.00 0.00 +0.007 C ATOM 135 C LIG 1 6.821 -3.909 -1.077 0.00 0.00 +0.007 C ENDBRANCH 132 133 ENDBRANCH 101 132 ENDBRANCH 98 101 ENDBRANCH 96 97 ENDBRANCH 91 96 ENDBRANCH 90 91 ENDBRANCH 82 90 ENDBRANCH 79 82 ENDBRANCH 77 78 ENDBRANCH 72 77 ENDBRANCH 71 72 ENDBRANCH 1 71 TORSDOF 63