REMARK Name = BDB044669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 1.216 4.439 0.00 0.00 +0.166 A ATOM 2 S LIG 1 -1.553 1.871 4.889 0.00 0.00 -0.052 S ATOM 3 C LIG 1 -2.115 1.683 3.274 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.093 1.125 2.505 0.00 0.00 +0.081 A ATOM 5 C LIG 1 -1.338 0.856 1.143 0.00 0.00 +0.042 A ATOM 6 C LIG 1 -2.585 1.163 0.571 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.586 1.730 1.370 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.368 1.997 2.729 0.00 0.00 +0.018 A ATOM 9 N LIG 1 0.088 0.879 3.187 0.00 0.00 -0.225 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.138 0.730 5.462 0.00 0.00 +0.250 C ATOM 11 N LIG 1 0.828 1.135 5.475 0.00 0.00 -0.261 N ATOM 12 H LIG 1 0.545 1.581 6.334 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 2.839 1.003 6.441 0.00 0.00 -0.270 OA BRANCH 10 21 ATOM 14 C LIG 1 6.485 -0.053 0.304 0.00 0.00 +0.237 C ATOM 15 N LIG 1 6.633 -0.765 1.498 0.00 0.00 -0.284 N ATOM 16 C LIG 1 6.345 -2.212 1.451 0.00 0.00 +0.167 C ATOM 17 C LIG 1 4.829 -2.436 1.399 0.00 0.00 +0.067 C ATOM 18 C LIG 1 4.124 -1.595 2.454 0.00 0.00 -0.040 A ATOM 19 C LIG 1 4.780 -0.504 3.074 0.00 0.00 -0.026 A ATOM 20 C LIG 1 4.092 0.261 4.025 0.00 0.00 +0.018 A ATOM 21 C LIG 1 2.762 -0.038 4.356 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.125 -1.125 3.752 0.00 0.00 +0.013 A ATOM 23 C LIG 1 2.796 -1.888 2.791 0.00 0.00 +0.005 A ATOM 24 C LIG 1 6.242 -0.204 2.790 0.00 0.00 +0.144 C ATOM 25 O LIG 1 6.494 -0.649 -0.779 0.00 0.00 -0.274 OA BRANCH 16 26 ATOM 26 C LIG 1 7.126 -3.110 0.469 0.00 0.00 +0.234 C ATOM 27 N LIG 1 8.425 -2.711 0.241 0.00 0.00 -0.307 N ATOM 28 H LIG 1 8.697 -1.780 0.532 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 6.691 -4.195 0.084 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 9.379 -3.552 -0.457 0.00 0.00 +0.103 C ATOM 31 C LIG 1 10.352 -2.703 -1.249 0.00 0.00 -0.024 A ATOM 32 C LIG 1 11.681 -2.506 -0.829 0.00 0.00 -0.042 A ATOM 33 C LIG 1 12.550 -1.743 -1.626 0.00 0.00 +0.004 A ATOM 34 C LIG 1 12.105 -1.174 -2.819 0.00 0.00 +0.000 A ATOM 35 C LIG 1 10.784 -1.347 -3.223 0.00 0.00 +0.000 A ATOM 36 C LIG 1 12.226 -3.166 0.416 0.00 0.00 +0.035 C ATOM 37 C LIG 1 11.140 -3.714 1.337 0.00 0.00 +0.007 C ATOM 38 C LIG 1 9.910 -2.097 -2.439 0.00 0.00 +0.006 A ATOM 39 C LIG 1 10.096 -4.483 0.533 0.00 0.00 +0.027 C ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 14 40 ATOM 40 C LIG 1 6.479 1.505 0.319 0.00 0.00 +0.164 C BRANCH 40 41 ATOM 41 C LIG 1 5.345 2.153 -0.541 0.00 0.00 -0.011 C ATOM 42 C LIG 1 5.389 3.689 -0.344 0.00 0.00 +0.013 C ATOM 43 C LIG 1 3.973 1.656 -0.047 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.463 1.868 -2.049 0.00 0.00 +0.013 C ENDBRANCH 40 41 BRANCH 40 46 ATOM 45 C LIG 1 8.846 2.067 0.785 0.00 0.00 +0.230 C ATOM 46 N LIG 1 7.816 1.921 -0.126 0.00 0.00 -0.302 N ATOM 47 H LIG 1 8.064 1.668 -1.076 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 8.643 1.942 1.992 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 10.214 2.493 0.172 0.00 0.00 +0.137 C ATOM 50 C LIG 1 10.582 1.727 -1.097 0.00 0.00 +0.034 C BRANCH 49 52 ATOM 51 C LIG 1 11.677 1.082 1.579 0.00 0.00 +0.101 C ATOM 52 N LIG 1 11.296 2.432 1.179 0.00 0.00 -0.309 NA ATOM 53 H LIG 1 12.118 2.912 0.818 0.00 0.00 +0.122 HD ENDBRANCH 49 52 ENDBRANCH 45 49 ENDBRANCH 40 46 ENDBRANCH 14 40 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 6 54 ATOM 54 C LIG 1 -2.769 0.853 -0.877 0.00 0.00 +0.244 C ATOM 55 N LIG 1 -3.878 1.361 -1.517 0.00 0.00 -0.307 N ATOM 56 H LIG 1 -4.611 1.825 -0.991 0.00 0.00 +0.149 HD ATOM 57 O LIG 1 -1.939 0.170 -1.471 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -4.149 1.077 -2.922 0.00 0.00 +0.093 C ATOM 59 C LIG 1 -5.212 2.016 -3.501 0.00 0.00 +0.131 C ATOM 60 N LIG 1 -6.484 1.396 -3.141 0.00 0.00 -0.287 N ATOM 61 C LIG 1 -7.675 2.053 -3.415 0.00 0.00 +0.237 C ATOM 62 O LIG 1 -7.641 3.161 -3.956 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -6.285 -0.001 -2.740 0.00 0.00 +0.164 C ATOM 64 C LIG 1 -4.818 -0.290 -3.081 0.00 0.00 +0.055 C BRANCH 63 65 ATOM 65 C LIG 1 -6.546 -0.218 -1.234 0.00 0.00 +0.234 C ATOM 66 N LIG 1 -6.641 -1.537 -0.860 0.00 0.00 -0.307 N ATOM 67 H LIG 1 -6.339 -2.260 -1.501 0.00 0.00 +0.149 HD ATOM 68 O LIG 1 -6.691 0.716 -0.448 0.00 0.00 -0.274 OA BRANCH 66 69 ATOM 69 C LIG 1 -6.830 -1.938 0.525 0.00 0.00 +0.103 C ATOM 70 C LIG 1 -7.644 -3.213 0.651 0.00 0.00 -0.024 A ATOM 71 C LIG 1 -7.591 -3.905 1.880 0.00 0.00 -0.042 A ATOM 72 C LIG 1 -8.335 -5.072 2.063 0.00 0.00 +0.004 A ATOM 73 C LIG 1 -9.147 -5.552 1.040 0.00 0.00 +0.000 A ATOM 74 C LIG 1 -9.227 -4.860 -0.166 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -6.817 -3.306 3.023 0.00 0.00 +0.035 C ATOM 76 C LIG 1 -5.488 -2.686 2.600 0.00 0.00 +0.007 C ATOM 77 C LIG 1 -8.490 -3.690 -0.354 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -5.454 -2.121 1.179 0.00 0.00 +0.027 C ENDBRANCH 66 69 ENDBRANCH 63 65 BRANCH 61 79 ATOM 79 C LIG 1 -8.995 1.402 -2.907 0.00 0.00 +0.164 C BRANCH 79 80 ATOM 80 C LIG 1 -10.242 1.496 -3.855 0.00 0.00 -0.011 C ATOM 81 C LIG 1 -10.496 2.863 -4.513 0.00 0.00 +0.013 C ATOM 82 C LIG 1 -10.007 0.499 -5.017 0.00 0.00 +0.013 C ATOM 83 C LIG 1 -11.520 1.048 -3.116 0.00 0.00 +0.013 C ENDBRANCH 79 80 BRANCH 79 84 ATOM 84 N LIG 1 -9.144 1.724 -1.482 0.00 0.00 -0.302 N ATOM 85 H LIG 1 -8.443 1.287 -0.890 0.00 0.00 +0.150 HD ATOM 86 C LIG 1 -9.619 2.898 -0.950 0.00 0.00 +0.230 C ATOM 87 O LIG 1 -10.109 3.808 -1.608 0.00 0.00 -0.274 OA BRANCH 86 88 ATOM 88 C LIG 1 -9.422 3.015 0.587 0.00 0.00 +0.137 C ATOM 89 C LIG 1 -9.816 1.752 1.353 0.00 0.00 +0.034 C BRANCH 88 90 ATOM 90 N LIG 1 -10.094 4.232 1.099 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 -9.915 4.965 0.400 0.00 0.00 +0.122 HD ATOM 92 C LIG 1 -11.543 4.107 1.208 0.00 0.00 +0.101 C ENDBRANCH 88 90 ENDBRANCH 86 88 ENDBRANCH 79 84 ENDBRANCH 61 79 ENDBRANCH 55 58 ENDBRANCH 6 54 TORSDOF 18