REMARK Name = BDB055130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.697 4.787 -0.346 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.312 5.200 0.583 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -1.691 4.603 0.286 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 -1.756 3.275 0.814 0.00 0.00 -0.368 OA BRANCH 4 5 ATOM 5 C LIG 1 -3.004 2.654 0.528 0.00 0.00 +0.255 C BRANCH 5 8 ATOM 6 N LIG 1 -4.071 0.502 0.158 0.00 0.00 -0.313 N ATOM 7 H LIG 1 -4.665 1.087 -0.435 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.910 1.124 0.588 0.00 0.00 +0.239 C ATOM 9 O LIG 1 -1.916 0.510 0.965 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.072 -0.907 -0.141 0.00 0.00 +0.110 C BRANCH 10 12 ATOM 11 C LIG 1 -6.377 -0.927 -1.317 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -5.468 -1.555 -0.244 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -6.136 -1.681 1.134 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -7.527 -2.331 1.115 0.00 0.00 +0.023 C ATOM 15 C LIG 1 -7.683 -3.393 0.028 0.00 0.00 +0.077 C ATOM 16 C LIG 1 -8.828 -4.364 0.320 0.00 0.00 +0.025 C ATOM 17 C LIG 1 -9.162 -4.949 -1.046 0.00 0.00 +0.034 C ATOM 18 C LIG 1 -8.800 -3.851 -2.051 0.00 0.00 +0.162 C ATOM 19 N LIG 1 -8.019 -2.862 -1.293 0.00 0.00 -0.285 N ATOM 20 C LIG 1 -7.271 -1.956 -2.037 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -7.415 -1.880 -3.261 0.00 0.00 -0.274 OA BRANCH 11 23 ATOM 22 C LIG 1 -6.876 1.501 -1.038 0.00 0.00 +0.231 C ATOM 23 N LIG 1 -7.219 0.175 -0.842 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -8.198 -0.030 -0.676 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -5.798 1.831 -1.527 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -7.889 2.507 -0.432 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 N LIG 1 -7.560 2.575 1.009 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 -7.605 1.636 1.401 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -8.390 3.470 1.786 0.00 0.00 +0.101 C ENDBRANCH 26 27 BRANCH 26 31 ATOM 30 C LIG 1 -9.109 4.609 -1.248 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -7.793 3.846 -1.185 0.00 0.00 +0.025 C ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 11 23 BRANCH 18 32 ATOM 32 C LIG 1 -10.010 -3.338 -2.860 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -10.761 -2.266 -2.467 0.00 0.00 -0.303 N ATOM 34 H LIG 1 -11.465 -2.098 -3.172 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -10.393 -3.945 -3.868 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -11.191 -1.958 -1.110 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 -12.273 -2.912 -0.596 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -13.143 -3.615 -1.448 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -14.120 -4.473 -0.935 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -14.256 -4.634 0.438 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -13.412 -3.942 1.304 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -12.436 -3.085 0.791 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 -11.629 -0.501 -0.978 0.00 0.00 -0.023 A ATOM 44 C LIG 1 -12.425 0.132 -1.948 0.00 0.00 +0.006 A ATOM 45 C LIG 1 -12.853 1.451 -1.776 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -12.519 2.150 -0.619 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -11.747 1.534 0.361 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -11.295 0.224 0.180 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 18 32 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 5 8 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 1.058 3.403 -0.306 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 1.690 2.976 1.018 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 2.377 1.728 0.923 0.00 0.00 -0.368 OA BRANCH 51 52 ATOM 52 C LIG 1 1.502 0.590 0.975 0.00 0.00 +0.255 C BRANCH 52 53 ATOM 53 C LIG 1 2.326 -0.687 1.206 0.00 0.00 +0.239 C ATOM 54 N LIG 1 3.676 -0.436 1.349 0.00 0.00 -0.313 N ATOM 55 H LIG 1 3.941 0.491 1.016 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 1.835 -1.808 1.283 0.00 0.00 -0.273 OA BRANCH 54 57 ATOM 57 C LIG 1 4.658 -1.492 1.472 0.00 0.00 +0.110 C BRANCH 57 58 ATOM 58 C LIG 1 5.960 -0.966 2.108 0.00 0.00 +0.035 C ATOM 59 C LIG 1 6.825 -0.234 1.070 0.00 0.00 +0.164 C ATOM 60 C LIG 1 7.776 0.847 1.628 0.00 0.00 +0.237 C ATOM 61 O LIG 1 8.063 1.824 0.921 0.00 0.00 -0.274 OA ATOM 62 N LIG 1 8.445 0.653 2.820 0.00 0.00 -0.285 N ATOM 63 C LIG 1 8.137 -0.301 3.886 0.00 0.00 +0.077 C ATOM 64 C LIG 1 9.255 -0.079 4.908 0.00 0.00 +0.025 C ATOM 65 C LIG 1 9.475 1.427 4.820 0.00 0.00 +0.034 C ATOM 66 C LIG 1 8.059 -1.749 3.422 0.00 0.00 +0.023 C ATOM 67 C LIG 1 9.389 1.683 3.314 0.00 0.00 +0.162 C ATOM 68 C LIG 1 6.696 -2.114 2.823 0.00 0.00 +0.009 C BRANCH 67 69 ATOM 69 C LIG 1 10.778 1.580 2.633 0.00 0.00 +0.234 C ATOM 70 N LIG 1 10.744 1.700 1.268 0.00 0.00 -0.303 N ATOM 71 H LIG 1 9.837 1.853 0.827 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 11.828 1.456 3.260 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 11.921 1.726 0.416 0.00 0.00 +0.134 C BRANCH 73 74 ATOM 74 C LIG 1 12.201 0.366 -0.240 0.00 0.00 -0.023 A ATOM 75 C LIG 1 12.754 0.265 -1.530 0.00 0.00 +0.006 A ATOM 76 C LIG 1 13.078 -0.976 -2.085 0.00 0.00 +0.000 A ATOM 77 C LIG 1 12.866 -2.141 -1.357 0.00 0.00 +0.000 A ATOM 78 C LIG 1 12.330 -2.069 -0.076 0.00 0.00 +0.000 A ATOM 79 C LIG 1 12.010 -0.828 0.482 0.00 0.00 +0.006 A ENDBRANCH 73 74 BRANCH 73 80 ATOM 80 C LIG 1 11.764 2.897 -0.552 0.00 0.00 -0.023 A ATOM 81 C LIG 1 12.699 3.946 -0.542 0.00 0.00 +0.006 A ATOM 82 C LIG 1 12.567 5.029 -1.415 0.00 0.00 +0.000 A ATOM 83 C LIG 1 11.492 5.079 -2.302 0.00 0.00 +0.000 A ATOM 84 C LIG 1 10.549 4.052 -2.321 0.00 0.00 +0.000 A ATOM 85 C LIG 1 10.684 2.967 -1.455 0.00 0.00 +0.006 A ENDBRANCH 73 80 ENDBRANCH 70 73 ENDBRANCH 67 69 BRANCH 59 86 ATOM 86 N LIG 1 7.583 -1.143 0.209 0.00 0.00 -0.302 N ATOM 87 H LIG 1 8.399 -1.596 0.606 0.00 0.00 +0.150 HD ATOM 88 C LIG 1 7.511 -1.077 -1.171 0.00 0.00 +0.231 C ATOM 89 O LIG 1 6.735 -0.332 -1.765 0.00 0.00 -0.274 OA BRANCH 88 90 ATOM 90 C LIG 1 8.408 -2.107 -1.901 0.00 0.00 +0.140 C BRANCH 90 91 ATOM 91 N LIG 1 7.580 -3.221 -2.420 0.00 0.00 -0.309 NA ATOM 92 H LIG 1 6.851 -2.817 -3.012 0.00 0.00 +0.122 HD ATOM 93 C LIG 1 6.963 -4.017 -1.371 0.00 0.00 +0.101 C ENDBRANCH 90 91 BRANCH 90 94 ATOM 94 C LIG 1 9.129 -1.409 -3.068 0.00 0.00 +0.025 C ATOM 95 C LIG 1 10.034 -2.349 -3.860 0.00 0.00 +0.006 C ENDBRANCH 90 94 ENDBRANCH 88 90 ENDBRANCH 59 86 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 30