REMARK Name = BDB062989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.156 2.953 1.845 0.00 0.00 +0.160 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.470 3.009 4.322 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.082 3.493 3.203 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.867 4.079 3.484 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.850 3.467 5.407 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 0.407 1.882 4.290 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -1.511 3.143 3.377 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -0.608 2.096 3.247 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -1.042 1.242 2.910 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -1.430 3.979 4.271 0.00 0.00 -0.274 OA BRANCH 7 27 ATOM 11 C LIG 1 -3.228 3.184 -2.149 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -3.578 1.679 -2.255 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -3.280 0.991 -3.234 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.089 1.087 -1.128 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -3.551 0.222 -1.012 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -5.510 0.696 -1.037 0.00 0.00 +0.156 C ATOM 17 C LIG 1 -6.119 0.273 -2.375 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -5.588 -0.478 -0.024 0.00 0.00 +0.234 C ATOM 19 O LIG 1 -5.790 -1.642 -0.376 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -5.376 -0.256 1.308 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -5.275 -1.128 1.819 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -4.986 0.985 1.984 0.00 0.00 +0.169 C ATOM 23 C LIG 1 -3.457 1.002 2.141 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -2.818 0.118 2.718 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -2.771 2.006 1.497 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -1.893 1.626 1.161 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -2.491 3.286 2.172 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -3.726 4.151 2.484 0.00 0.00 +0.032 C ATOM 29 C LIG 1 -3.805 5.463 1.678 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -3.694 5.339 0.152 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.739 4.410 -0.473 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -4.454 4.086 -1.945 0.00 0.00 +0.032 C BRANCH 11 34 ATOM 33 C LIG 1 -1.216 3.239 -3.591 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -2.558 3.538 -3.402 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -3.123 3.437 -4.238 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -0.458 2.957 -2.664 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -0.821 3.150 -5.096 0.00 0.00 +0.161 C BRANCH 37 39 ATOM 38 C LIG 1 -2.184 3.614 -7.211 0.00 0.00 +0.234 C ATOM 39 N LIG 1 -1.800 3.876 -5.924 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -2.071 4.803 -5.613 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -2.893 4.445 -7.780 0.00 0.00 -0.274 OA BRANCH 38 45 ATOM 42 C LIG 1 -4.476 1.797 -6.443 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -3.808 0.936 -7.478 0.00 0.00 +0.213 C ATOM 44 N LIG 1 -2.406 1.014 -7.543 0.00 0.00 -0.290 N ATOM 45 C LIG 1 -1.760 2.293 -7.877 0.00 0.00 +0.162 C ATOM 46 C LIG 1 -1.825 2.305 -9.405 0.00 0.00 +0.033 C ATOM 47 C LIG 1 -1.682 0.824 -9.787 0.00 0.00 +0.021 C ATOM 48 C LIG 1 -1.815 0.055 -8.469 0.00 0.00 +0.108 C ATOM 49 O LIG 1 -4.480 0.183 -8.181 0.00 0.00 -0.276 OA ENDBRANCH 38 45 ENDBRANCH 37 39 BRANCH 37 50 ATOM 50 C LIG 1 0.614 3.631 -5.415 0.00 0.00 +0.012 C ATOM 51 C LIG 1 0.911 5.031 -4.870 0.00 0.00 +0.009 C ATOM 52 C LIG 1 1.675 2.635 -4.948 0.00 0.00 +0.009 C ENDBRANCH 37 50 ENDBRANCH 33 37 ENDBRANCH 11 34 BRANCH 22 53 ATOM 53 C LIG 1 -5.627 1.068 3.371 0.00 0.00 +0.152 C BRANCH 53 54 ATOM 54 C LIG 1 -6.975 1.732 3.291 0.00 0.00 +0.307 C ATOM 55 O LIG 1 -7.359 2.420 2.358 0.00 0.00 -0.251 OA BRANCH 54 56 ATOM 56 O LIG 1 -7.728 1.534 4.395 0.00 0.00 -0.481 OA ATOM 57 H LIG 1 -7.325 0.964 5.077 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 53 54 ENDBRANCH 22 53 ENDBRANCH 7 27 ENDBRANCH 6 8 BRANCH 6 58 ATOM 58 C LIG 1 1.052 0.492 4.120 0.00 0.00 +0.067 C BRANCH 58 59 ATOM 59 C LIG 1 2.130 0.093 5.102 0.00 0.00 -0.045 A ATOM 60 C LIG 1 3.268 -0.582 4.630 0.00 0.00 +0.006 A ATOM 61 C LIG 1 4.283 -0.986 5.502 0.00 0.00 +0.033 A ATOM 62 C LIG 1 4.153 -0.724 6.868 0.00 0.00 +0.126 A ATOM 63 C LIG 1 3.017 -0.071 7.361 0.00 0.00 +0.033 A ATOM 64 C LIG 1 2.006 0.325 6.478 0.00 0.00 +0.006 A BRANCH 62 65 ATOM 65 N LIG 1 5.218 -1.132 7.793 0.00 0.00 +0.056 N ATOM 66 O LIG 1 6.200 -1.723 7.323 0.00 0.00 -0.126 OA ATOM 67 O LIG 1 5.066 -0.872 8.997 0.00 0.00 -0.126 OA ENDBRANCH 62 65 ENDBRANCH 58 59 ENDBRANCH 6 58 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 68 ATOM 68 C LIG 1 3.316 1.935 1.792 0.00 0.00 +0.234 C ATOM 69 N LIG 1 3.354 0.986 0.820 0.00 0.00 -0.302 N ATOM 70 H LIG 1 4.105 0.311 0.967 0.00 0.00 +0.150 HD ATOM 71 O LIG 1 4.265 1.982 2.577 0.00 0.00 -0.274 OA BRANCH 69 72 ATOM 72 C LIG 1 2.400 0.620 -0.229 0.00 0.00 +0.159 C BRANCH 72 73 ATOM 73 C LIG 1 2.275 -0.919 -0.213 0.00 0.00 +0.234 C ATOM 74 N LIG 1 1.238 -1.544 -0.843 0.00 0.00 -0.302 N ATOM 75 H LIG 1 1.276 -2.550 -0.733 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 3.094 -1.621 0.383 0.00 0.00 -0.274 OA BRANCH 74 77 ATOM 77 C LIG 1 -0.024 -0.956 -1.282 0.00 0.00 +0.159 C BRANCH 77 78 ATOM 78 C LIG 1 -1.051 -0.846 -0.130 0.00 0.00 +0.231 C ATOM 79 O LIG 1 -2.252 -0.669 -0.322 0.00 0.00 -0.274 OA ATOM 80 N LIG 1 -0.579 -0.791 1.151 0.00 0.00 -0.328 N ATOM 81 H LIG 1 -1.318 -0.842 1.856 0.00 0.00 +0.145 HD ATOM 82 H LIG 1 0.239 -1.347 1.414 0.00 0.00 +0.145 HD ENDBRANCH 77 78 BRANCH 77 83 ATOM 83 C LIG 1 -0.644 -1.724 -2.470 0.00 0.00 +0.032 C BRANCH 83 84 ATOM 84 C LIG 1 -1.015 -3.179 -2.139 0.00 0.00 +0.004 C BRANCH 84 85 ATOM 85 C LIG 1 -1.945 -3.807 -3.182 0.00 0.00 +0.019 C BRANCH 85 86 ATOM 86 C LIG 1 -2.568 -5.133 -2.728 0.00 0.00 +0.103 C BRANCH 86 87 ATOM 87 N LIG 1 -1.685 -6.287 -2.866 0.00 0.00 -0.326 N ATOM 88 H LIG 1 -1.781 -6.809 -3.730 0.00 0.00 +0.148 HD BRANCH 87 89 ATOM 89 C LIG 1 -0.715 -6.809 -2.048 0.00 0.00 +0.135 C ATOM 90 S LIG 1 0.071 -8.153 -2.644 0.00 0.00 -0.019 S BRANCH 89 91 ATOM 91 N LIG 1 -0.512 -6.121 -0.881 0.00 0.00 -0.297 N ATOM 92 H LIG 1 -1.248 -5.459 -0.689 0.00 0.00 +0.154 HD BRANCH 91 93 ATOM 93 C LIG 1 0.592 -6.027 -0.003 0.00 0.00 +0.033 A ATOM 94 C LIG 1 0.568 -4.924 0.860 0.00 0.00 +0.038 A ATOM 95 C LIG 1 1.699 -4.649 1.609 0.00 0.00 +0.068 A ATOM 96 C LIG 1 1.951 -3.470 2.416 0.00 0.00 +0.341 C ATOM 97 O LIG 1 3.216 -3.585 2.901 0.00 0.00 -0.440 OA ATOM 98 C LIG 1 3.879 -4.810 2.456 0.00 0.00 +0.196 C ATOM 99 C LIG 1 5.120 -4.413 1.673 0.00 0.00 +0.047 A ATOM 100 C LIG 1 6.368 -4.451 2.301 0.00 0.00 +0.140 A ATOM 101 C LIG 1 7.526 -4.043 1.628 0.00 0.00 +0.092 A ATOM 102 C LIG 1 7.448 -3.623 0.309 0.00 0.00 +0.120 A ATOM 103 C LIG 1 6.228 -3.595 -0.349 0.00 0.00 +0.046 A ATOM 104 O LIG 1 6.553 -4.887 3.589 0.00 0.00 -0.455 OA ATOM 105 C LIG 1 5.525 -5.555 4.206 0.00 0.00 +0.140 A ATOM 106 C LIG 1 5.868 -6.211 5.393 0.00 0.00 +0.092 A ATOM 107 C LIG 1 4.898 -6.906 6.099 0.00 0.00 +0.120 A ATOM 108 C LIG 1 3.585 -6.949 5.646 0.00 0.00 +0.046 A ATOM 109 C LIG 1 3.243 -6.283 4.465 0.00 0.00 +0.015 A ATOM 110 C LIG 1 5.071 -3.974 0.334 0.00 0.00 +0.015 A ATOM 111 C LIG 1 4.213 -5.584 3.718 0.00 0.00 +0.047 A ATOM 112 O LIG 1 1.166 -2.552 2.572 0.00 0.00 -0.245 OA ATOM 113 C LIG 1 2.821 -5.444 1.603 0.00 0.00 +0.019 A ATOM 114 C LIG 1 2.835 -6.588 0.823 0.00 0.00 +0.011 A ATOM 115 C LIG 1 1.722 -6.862 0.007 0.00 0.00 +0.024 A BRANCH 102 116 ATOM 116 O LIG 1 8.595 -3.232 -0.316 0.00 0.00 -0.507 OA ATOM 117 H LIG 1 8.420 -3.155 -1.269 0.00 0.00 +0.292 HD ENDBRANCH 102 116 BRANCH 107 118 ATOM 118 O LIG 1 5.275 -7.537 7.246 0.00 0.00 -0.507 OA ATOM 119 H LIG 1 4.500 -7.966 7.643 0.00 0.00 +0.292 HD ENDBRANCH 107 118 ENDBRANCH 91 93 ENDBRANCH 89 91 ENDBRANCH 87 89 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 77 83 ENDBRANCH 74 77 ENDBRANCH 72 73 BRANCH 72 120 ATOM 120 C LIG 1 2.821 1.141 -1.615 0.00 0.00 +0.041 C BRANCH 120 121 ATOM 121 C LIG 1 4.328 1.312 -1.847 0.00 0.00 +0.098 C BRANCH 121 122 ATOM 122 C LIG 1 5.085 0.020 -1.651 0.00 0.00 +0.211 C ATOM 123 O LIG 1 4.816 -1.010 -2.257 0.00 0.00 -0.276 OA ATOM 124 N LIG 1 6.082 0.072 -0.722 0.00 0.00 -0.329 N ATOM 125 H LIG 1 6.549 -0.790 -0.470 0.00 0.00 +0.145 HD ATOM 126 H LIG 1 6.241 0.870 -0.121 0.00 0.00 +0.145 HD ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 72 120 ENDBRANCH 69 72 ENDBRANCH 1 68 BRANCH 1 127 ATOM 127 C LIG 1 2.468 4.067 0.828 0.00 0.00 +0.057 C BRANCH 127 128 ATOM 128 C LIG 1 1.291 5.016 0.542 0.00 0.00 +0.208 C BRANCH 128 129 ATOM 129 C LIG 1 1.531 5.935 -0.631 0.00 0.00 +0.319 C ATOM 130 O LIG 1 0.897 6.947 -0.887 0.00 0.00 -0.250 OA BRANCH 129 131 ATOM 131 O LIG 1 2.486 5.526 -1.486 0.00 0.00 -0.480 OA ATOM 132 H LIG 1 2.503 6.234 -2.167 0.00 0.00 +0.295 HD ENDBRANCH 129 131 ENDBRANCH 128 129 BRANCH 128 133 ATOM 133 C LIG 1 0.999 5.843 1.762 0.00 0.00 +0.319 C ATOM 134 O LIG 1 1.772 6.603 2.321 0.00 0.00 -0.250 OA BRANCH 133 135 ATOM 135 O LIG 1 -0.234 5.615 2.251 0.00 0.00 -0.480 OA ATOM 136 H LIG 1 -0.253 6.062 3.129 0.00 0.00 +0.295 HD ENDBRANCH 133 135 ENDBRANCH 128 133 ENDBRANCH 127 128 ENDBRANCH 1 127 TORSDOF 39