REMARK Name = BDB063297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.637 -0.211 4.919 0.00 0.00 -0.444 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.246 2.960 5.420 0.00 0.00 -0.008 C ATOM 3 C LIG 1 1.698 3.289 5.048 0.00 0.00 +0.039 C ATOM 4 C LIG 1 2.448 2.027 4.590 0.00 0.00 +0.159 C ATOM 5 C LIG 1 2.326 0.866 5.600 0.00 0.00 +0.207 C ATOM 6 C LIG 1 1.552 1.249 6.861 0.00 0.00 +0.047 C ATOM 7 C LIG 1 0.213 1.923 6.571 0.00 0.00 +0.007 C BRANCH 4 8 ATOM 8 O LIG 1 3.845 2.329 4.414 0.00 0.00 -0.376 OA ATOM 9 C LIG 1 4.128 2.984 3.183 0.00 0.00 +0.194 C ENDBRANCH 4 8 BRANCH 2 10 ATOM 10 C LIG 1 -0.600 4.189 5.815 0.00 0.00 +0.010 C BRANCH 10 11 ATOM 11 C LIG 1 -1.143 5.153 4.732 0.00 0.00 +0.027 C ATOM 12 C LIG 1 -0.100 5.686 3.744 0.00 0.00 +0.011 C BRANCH 11 38 ATOM 13 C LIG 1 -2.067 5.892 -5.342 0.00 0.00 +0.146 C ATOM 14 C LIG 1 -0.780 6.377 -6.006 0.00 0.00 -0.044 C ATOM 15 C LIG 1 -1.020 7.472 -7.025 0.00 0.00 +0.042 C ATOM 16 C LIG 1 0.493 5.982 -5.796 0.00 0.00 +0.001 C ATOM 17 C LIG 1 1.028 5.063 -4.819 0.00 0.00 +0.000 C ATOM 18 C LIG 1 1.045 3.723 -4.813 0.00 0.00 -0.000 C ATOM 19 C LIG 1 0.526 2.843 -5.834 0.00 0.00 -0.004 C ATOM 20 C LIG 1 0.482 1.504 -5.861 0.00 0.00 -0.024 C ATOM 21 C LIG 1 0.801 0.387 -4.874 0.00 0.00 +0.009 C ATOM 22 C LIG 1 1.847 -0.537 -5.511 0.00 0.00 +0.012 C ATOM 23 C LIG 1 1.181 0.794 -3.436 0.00 0.00 +0.018 C ATOM 24 C LIG 1 1.147 -0.347 -2.391 0.00 0.00 +0.055 C ATOM 25 C LIG 1 2.494 -1.044 -2.193 0.00 0.00 +0.015 C ATOM 26 C LIG 1 0.745 0.256 -1.043 0.00 0.00 +0.167 C ATOM 27 O LIG 1 1.473 1.093 -0.487 0.00 0.00 -0.294 OA ATOM 28 C LIG 1 -0.585 -0.147 -0.385 0.00 0.00 +0.216 C ATOM 29 C LIG 1 -1.415 1.152 -0.200 0.00 0.00 +0.176 C ATOM 30 C LIG 1 -2.844 0.950 0.295 0.00 0.00 -0.045 C ATOM 31 C LIG 1 -3.849 0.859 -0.839 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -3.311 0.890 1.563 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -2.656 0.847 2.926 0.00 0.00 +0.075 C ATOM 34 C LIG 1 -1.261 0.256 3.072 0.00 0.00 +0.020 C ATOM 35 C LIG 1 -2.788 2.158 3.719 0.00 0.00 +0.143 C ATOM 36 O LIG 1 -3.254 2.130 4.864 0.00 0.00 -0.297 OA ATOM 37 C LIG 1 -2.298 3.457 3.094 0.00 0.00 +0.119 C ATOM 38 C LIG 1 -2.454 4.681 4.023 0.00 0.00 +0.186 C ATOM 39 O LIG 1 -2.935 5.798 3.214 0.00 0.00 -0.459 OA ATOM 40 C LIG 1 -3.603 6.788 3.878 0.00 0.00 +0.328 C ATOM 41 O LIG 1 -3.994 6.707 5.038 0.00 0.00 -0.249 OA ATOM 42 C LIG 1 -3.717 8.056 3.002 0.00 0.00 +0.185 C ATOM 43 N LIG 1 -4.783 8.012 1.987 0.00 0.00 -0.282 N ATOM 44 C LIG 1 -6.164 8.052 2.458 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -6.315 8.595 3.877 0.00 0.00 +0.019 C ATOM 46 C LIG 1 -5.323 9.719 4.150 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -4.568 8.033 0.606 0.00 0.00 +0.288 C ATOM 48 O LIG 1 -5.460 8.052 -0.238 0.00 0.00 -0.267 OA ATOM 49 C LIG 1 -3.146 8.060 0.102 0.00 0.00 +0.276 C ATOM 50 O LIG 1 -2.461 9.049 0.368 0.00 0.00 -0.281 OA ATOM 51 C LIG 1 -2.606 6.812 -0.616 0.00 0.00 +0.240 C ATOM 52 O LIG 1 -1.924 7.321 -1.776 0.00 0.00 -0.339 OA ATOM 53 C LIG 1 -1.525 6.389 -2.806 0.00 0.00 +0.125 C ATOM 54 C LIG 1 -1.453 4.964 -2.280 0.00 0.00 +0.032 C ATOM 55 C LIG 1 -2.757 4.519 -1.635 0.00 0.00 +0.011 C ATOM 56 C LIG 1 -3.569 5.672 -1.011 0.00 0.00 +0.054 C ATOM 57 C LIG 1 -4.441 5.069 0.097 0.00 0.00 +0.013 C ATOM 58 C LIG 1 -3.868 9.322 3.864 0.00 0.00 +0.034 C ATOM 59 C LIG 1 -2.431 6.615 -4.029 0.00 0.00 +0.067 C BRANCH 51 60 ATOM 60 O LIG 1 -1.603 6.316 0.276 0.00 0.00 -0.358 OA ATOM 61 H LIG 1 -0.953 7.043 0.324 0.00 0.00 +0.213 HD ENDBRANCH 51 60 BRANCH 13 63 ATOM 62 C LIG 1 -3.322 3.869 -5.427 0.00 0.00 +0.194 C ATOM 63 O LIG 1 -2.059 4.476 -5.200 0.00 0.00 -0.375 OA ENDBRANCH 13 63 BRANCH 28 64 ATOM 64 O LIG 1 -1.303 -1.094 -1.170 0.00 0.00 -0.369 OA ATOM 65 C LIG 1 -1.304 -2.389 -0.573 0.00 0.00 +0.195 C ENDBRANCH 28 64 BRANCH 29 66 ATOM 66 O LIG 1 -0.784 2.088 0.680 0.00 0.00 -0.384 OA ATOM 67 H LIG 1 0.147 2.176 0.383 0.00 0.00 +0.210 HD ENDBRANCH 29 66 ENDBRANCH 11 38 ENDBRANCH 10 11 ENDBRANCH 2 10 ENDBRANCH 1 5 BRANCH 1 68 ATOM 68 C LIG 1 1.936 -1.467 5.325 0.00 0.00 +0.401 C ATOM 69 N LIG 1 1.312 -2.354 4.501 0.00 0.00 -0.279 N ATOM 70 H LIG 1 0.608 -1.969 3.890 0.00 0.00 +0.152 HD ATOM 71 O LIG 1 2.644 -1.759 6.276 0.00 0.00 -0.226 OA BRANCH 69 72 ATOM 72 C LIG 1 1.298 -3.774 4.784 0.00 0.00 +0.135 C BRANCH 72 73 ATOM 73 C LIG 1 0.997 -4.587 3.526 0.00 0.00 +0.178 C BRANCH 73 74 ATOM 74 O LIG 1 -0.281 -4.292 2.948 0.00 0.00 -0.376 OA BRANCH 74 75 ATOM 75 C LIG 1 -1.390 -4.704 3.763 0.00 0.00 +0.188 C BRANCH 75 76 ATOM 76 C LIG 1 -2.564 -5.089 2.864 0.00 0.00 +0.188 C BRANCH 76 77 ATOM 77 O LIG 1 -3.209 -3.919 2.342 0.00 0.00 -0.375 OA BRANCH 77 78 ATOM 78 C LIG 1 -4.094 -4.265 1.274 0.00 0.00 +0.188 C BRANCH 78 79 ATOM 79 C LIG 1 -4.908 -3.051 0.842 0.00 0.00 +0.188 C BRANCH 79 80 ATOM 80 O LIG 1 -5.546 -3.359 -0.396 0.00 0.00 -0.375 OA BRANCH 80 81 ATOM 81 C LIG 1 -6.425 -2.316 -0.834 0.00 0.00 +0.188 C BRANCH 81 82 ATOM 82 C LIG 1 -6.532 -2.379 -2.356 0.00 0.00 +0.188 C BRANCH 82 83 ATOM 83 O LIG 1 -5.378 -1.737 -2.921 0.00 0.00 -0.375 OA BRANCH 83 84 ATOM 84 C LIG 1 -5.181 -2.083 -4.291 0.00 0.00 +0.188 C BRANCH 84 85 ATOM 85 C LIG 1 -4.059 -1.222 -4.862 0.00 0.00 +0.188 C BRANCH 85 86 ATOM 86 O LIG 1 -3.812 -1.573 -6.224 0.00 0.00 -0.375 OA BRANCH 86 87 ATOM 87 C LIG 1 -2.970 -0.605 -6.858 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 C LIG 1 -2.486 -1.121 -8.214 0.00 0.00 +0.188 C BRANCH 88 89 ATOM 89 O LIG 1 -1.335 -1.951 -8.021 0.00 0.00 -0.375 OA BRANCH 89 90 ATOM 90 C LIG 1 -0.698 -2.260 -9.262 0.00 0.00 +0.188 C BRANCH 90 91 ATOM 91 C LIG 1 0.535 -3.119 -8.998 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 O LIG 1 1.248 -3.298 -10.224 0.00 0.00 -0.375 OA BRANCH 92 93 ATOM 93 C LIG 1 2.633 -3.610 -10.030 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 C LIG 1 2.868 -4.986 -9.404 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 O LIG 1 2.683 -4.912 -7.984 0.00 0.00 -0.377 OA BRANCH 95 96 ATOM 96 C LIG 1 3.086 -6.120 -7.336 0.00 0.00 +0.169 C BRANCH 96 97 ATOM 97 C LIG 1 2.822 -5.980 -5.841 0.00 0.00 +0.124 C BRANCH 97 98 ATOM 98 C LIG 1 3.494 -7.104 -5.074 0.00 0.00 +0.218 C ATOM 99 N LIG 1 3.856 -6.895 -3.749 0.00 0.00 -0.297 N ATOM 100 C LIG 1 4.204 -8.100 -2.991 0.00 0.00 +0.143 C ATOM 101 C LIG 1 4.352 -7.935 -1.501 0.00 0.00 -0.027 A ATOM 102 C LIG 1 4.575 -6.672 -0.933 0.00 0.00 -0.041 A ATOM 103 C LIG 1 4.766 -6.543 0.449 0.00 0.00 +0.009 A ATOM 104 C LIG 1 4.755 -7.672 1.281 0.00 0.00 -0.026 A ATOM 105 C LIG 1 4.519 -8.929 0.706 0.00 0.00 +0.006 A ATOM 106 C LIG 1 4.665 -5.481 -1.845 0.00 0.00 +0.054 C ATOM 107 C LIG 1 4.328 -9.060 -0.670 0.00 0.00 +0.006 A ATOM 108 C LIG 1 3.701 -5.628 -3.018 0.00 0.00 +0.113 C ATOM 109 O LIG 1 3.643 -8.205 -5.611 0.00 0.00 -0.276 OA BRANCH 104 110 ATOM 110 C LIG 1 4.934 -7.572 2.778 0.00 0.00 +0.181 C BRANCH 110 111 ATOM 111 N LIG 1 5.926 -6.586 3.183 0.00 0.00 -0.241 N ATOM 112 C LIG 1 7.284 -6.730 3.128 0.00 0.00 +0.164 A ATOM 113 C LIG 1 7.814 -5.581 3.694 0.00 0.00 +0.086 A ATOM 114 C LIG 1 9.212 -5.496 3.734 0.00 0.00 +0.131 A ATOM 115 N LIG 1 9.939 -6.516 3.231 0.00 0.00 -0.220 NA ATOM 116 C LIG 1 9.292 -7.580 2.717 0.00 0.00 +0.225 A ATOM 117 C LIG 1 6.677 -4.807 4.076 0.00 0.00 +0.105 A ATOM 118 N LIG 1 7.967 -7.774 2.625 0.00 0.00 -0.216 NA ATOM 119 N LIG 1 5.526 -5.414 3.732 0.00 0.00 -0.168 NA BRANCH 117 120 ATOM 120 C LIG 1 6.627 -3.520 4.761 0.00 0.00 +0.005 A ATOM 121 C LIG 1 7.291 -3.352 5.990 0.00 0.00 +0.041 A ATOM 122 C LIG 1 7.150 -2.126 6.659 0.00 0.00 +0.112 A ATOM 123 C LIG 1 6.398 -1.120 6.074 0.00 0.00 +0.157 A ATOM 124 O LIG 1 6.412 -0.048 6.924 0.00 0.00 -0.425 OA ATOM 125 C LIG 1 7.149 -0.494 7.984 0.00 0.00 +0.286 A ATOM 126 C LIG 1 5.744 -1.228 4.853 0.00 0.00 +0.049 A ATOM 127 N LIG 1 7.645 -1.703 7.868 0.00 0.00 -0.196 NA ATOM 128 C LIG 1 5.855 -2.474 4.218 0.00 0.00 +0.014 A BRANCH 125 129 ATOM 129 N LIG 1 7.316 0.368 8.986 0.00 0.00 -0.313 N ATOM 130 H LIG 1 7.113 1.341 8.797 0.00 0.00 +0.147 HD ATOM 131 H LIG 1 8.127 0.208 9.572 0.00 0.00 +0.147 HD ENDBRANCH 125 129 ENDBRANCH 117 120 BRANCH 114 132 ATOM 132 N LIG 1 9.930 -4.425 4.241 0.00 0.00 -0.342 N ATOM 133 H LIG 1 9.467 -3.524 4.250 0.00 0.00 +0.144 HD ATOM 134 H LIG 1 10.893 -4.431 3.915 0.00 0.00 +0.144 HD ENDBRANCH 114 132 ENDBRANCH 110 111 ENDBRANCH 104 110 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 69 72 ENDBRANCH 1 68 TORSDOF 42