REMARK Name = BDB013820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.086 -2.120 -0.974 0.00 0.00 +0.213 C ATOM 2 C LIG 1 1.364 -1.516 0.214 0.00 0.00 -0.016 A ATOM 3 C LIG 1 0.645 -2.364 1.078 0.00 0.00 +0.009 A ATOM 4 C LIG 1 -0.025 -1.852 2.187 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.000 -0.485 2.435 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.741 0.368 1.623 0.00 0.00 +0.046 A ATOM 7 O LIG 1 -0.686 -0.014 3.520 0.00 0.00 -0.486 OA ATOM 8 C LIG 1 -1.892 0.671 3.133 0.00 0.00 +0.287 C ATOM 9 C LIG 1 -2.957 -0.214 2.594 0.00 0.00 +0.120 A ATOM 10 N LIG 1 -3.894 -0.792 3.408 0.00 0.00 -0.131 NA ATOM 11 N LIG 1 -4.757 -1.446 2.649 0.00 0.00 -0.065 NA ATOM 12 N LIG 1 -4.411 -1.233 1.367 0.00 0.00 -0.246 N ATOM 13 C LIG 1 -5.304 -1.680 0.337 0.00 0.00 +0.140 C ATOM 14 C LIG 1 -4.764 -1.858 -1.094 0.00 0.00 +0.048 C ATOM 15 C LIG 1 -6.024 -1.780 -1.964 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -7.094 -1.350 -1.076 0.00 0.00 -0.286 N ATOM 17 C LIG 1 -8.411 -1.482 -1.447 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -8.723 -1.691 -2.624 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -6.545 -0.791 0.165 0.00 0.00 +0.186 C ATOM 20 C LIG 1 -6.146 0.690 -0.066 0.00 0.00 +0.236 C ATOM 21 O LIG 1 -5.285 1.010 -0.890 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -6.767 1.651 0.706 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -7.775 1.531 0.824 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -6.267 3.037 0.638 0.00 0.00 +0.163 C ATOM 25 C LIG 1 -4.883 3.097 1.342 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -4.665 2.504 2.406 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -3.899 3.964 0.942 0.00 0.00 -0.298 N ATOM 28 H LIG 1 -3.207 3.959 1.683 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -3.232 3.979 -0.380 0.00 0.00 +0.180 C ATOM 30 C LIG 1 -2.627 2.605 -0.719 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -1.330 2.571 -1.498 0.00 0.00 -0.044 A ATOM 32 C LIG 1 -1.240 1.758 -2.637 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -0.022 1.586 -3.295 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.126 2.234 -2.846 0.00 0.00 +0.121 A ATOM 35 C LIG 1 1.045 3.050 -1.718 0.00 0.00 +0.046 A ATOM 36 O LIG 1 2.255 1.931 -3.552 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 3.410 2.765 -3.408 0.00 0.00 +0.287 C ATOM 38 C LIG 1 4.392 2.216 -2.437 0.00 0.00 +0.120 A ATOM 39 N LIG 1 4.110 2.187 -1.097 0.00 0.00 -0.131 NA ATOM 40 N LIG 1 5.132 1.635 -0.470 0.00 0.00 -0.065 NA ATOM 41 N LIG 1 6.035 1.266 -1.397 0.00 0.00 -0.246 N ATOM 42 C LIG 1 7.283 0.696 -0.973 0.00 0.00 +0.140 C ATOM 43 C LIG 1 8.098 -0.164 -1.956 0.00 0.00 +0.048 C ATOM 44 C LIG 1 8.716 -1.284 -1.104 0.00 0.00 +0.111 C ATOM 45 N LIG 1 8.450 -0.957 0.288 0.00 0.00 -0.286 N ATOM 46 C LIG 1 9.566 -0.368 0.909 0.00 0.00 +0.237 C ATOM 47 O LIG 1 9.845 0.811 0.697 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 7.229 -0.136 0.305 0.00 0.00 +0.186 C ATOM 49 C LIG 1 5.982 -0.963 0.723 0.00 0.00 +0.236 C ATOM 50 O LIG 1 5.653 -0.955 1.922 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 5.252 -1.816 -0.035 0.00 0.00 -0.302 N ATOM 52 H LIG 1 4.493 -2.175 0.533 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 5.219 -2.166 -1.457 0.00 0.00 +0.163 C ATOM 54 C LIG 1 4.141 -1.398 -2.252 0.00 0.00 +0.235 C ATOM 55 O LIG 1 4.374 -1.040 -3.410 0.00 0.00 -0.274 OA ATOM 56 C LIG 1 5.647 1.675 -2.639 0.00 0.00 +0.137 A ATOM 57 C LIG 1 -0.172 3.209 -1.040 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -3.248 -0.537 1.281 0.00 0.00 +0.137 A ATOM 59 C LIG 1 1.419 -0.146 0.515 0.00 0.00 +0.009 A ATOM 60 N LIG 1 2.896 -1.174 -1.739 0.00 0.00 -0.297 N ATOM 61 H LIG 1 2.343 -0.585 -2.361 0.00 0.00 +0.150 HD ENDROOT BRANCH 1 62 ATOM 62 C LIG 1 1.099 -2.763 -1.968 0.00 0.00 +0.332 C ATOM 63 O LIG 1 0.418 -2.149 -2.782 0.00 0.00 -0.248 OA BRANCH 62 65 ATOM 64 C LIG 1 0.251 -4.803 -2.756 0.00 0.00 +0.280 C ATOM 65 O LIG 1 1.112 -4.125 -1.844 0.00 0.00 -0.466 OA ENDBRANCH 62 65 ENDBRANCH 1 62 BRANCH 29 66 ATOM 66 C LIG 1 -4.075 4.505 -1.472 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -4.753 4.926 -2.315 0.00 0.00 -0.195 NA ENDBRANCH 29 66 BRANCH 46 68 ATOM 68 C LIG 1 10.467 -1.337 1.719 0.00 0.00 +0.164 C BRANCH 68 69 ATOM 69 N LIG 1 11.755 -0.661 1.936 0.00 0.00 -0.302 N ATOM 70 H LIG 1 11.755 0.112 2.583 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 12.709 -0.625 0.936 0.00 0.00 +0.234 C ATOM 72 O LIG 1 12.527 -1.163 -0.157 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 14.011 0.151 1.263 0.00 0.00 +0.162 C ATOM 74 C LIG 1 14.563 -0.216 2.643 0.00 0.00 +0.038 C BRANCH 73 75 ATOM 75 N LIG 1 13.967 1.614 1.082 0.00 0.00 -0.259 N ATOM 76 C LIG 1 15.075 2.238 0.523 0.00 0.00 +0.404 C ATOM 77 O LIG 1 16.073 1.636 0.144 0.00 0.00 -0.226 OA ATOM 78 C LIG 1 12.833 2.367 1.601 0.00 0.00 +0.136 C BRANCH 76 79 ATOM 79 O LIG 1 14.934 3.588 0.453 0.00 0.00 -0.445 OA BRANCH 79 80 ATOM 80 C LIG 1 16.000 4.433 -0.057 0.00 0.00 +0.107 C ATOM 81 C LIG 1 16.309 4.132 -1.526 0.00 0.00 +0.055 C ATOM 82 C LIG 1 17.250 4.340 0.825 0.00 0.00 +0.055 C ATOM 83 C LIG 1 15.445 5.864 0.044 0.00 0.00 +0.055 C ENDBRANCH 79 80 ENDBRANCH 76 79 ENDBRANCH 73 75 ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 84 ATOM 84 C LIG 1 9.838 -1.806 3.073 0.00 0.00 -0.011 C ATOM 85 C LIG 1 9.241 -0.629 3.867 0.00 0.00 +0.013 C ATOM 86 C LIG 1 8.743 -2.861 2.835 0.00 0.00 +0.013 C ATOM 87 C LIG 1 10.914 -2.484 3.954 0.00 0.00 +0.013 C ENDBRANCH 68 84 ENDBRANCH 46 68 BRANCH 24 88 ATOM 88 C LIG 1 -7.129 4.010 1.473 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C LIG 1 -8.416 4.527 0.875 0.00 0.00 -0.045 A ATOM 90 C LIG 1 -9.589 4.515 1.649 0.00 0.00 +0.012 A ATOM 91 C LIG 1 -10.769 5.139 1.208 0.00 0.00 -0.018 A ATOM 92 C LIG 1 -10.782 5.782 -0.047 0.00 0.00 -0.018 A ATOM 93 C LIG 1 -11.965 6.403 -0.487 0.00 0.00 +0.008 A ATOM 94 C LIG 1 -13.120 6.379 0.299 0.00 0.00 +0.001 A ATOM 95 C LIG 1 -13.104 5.743 1.536 0.00 0.00 +0.001 A ATOM 96 C LIG 1 -9.612 5.779 -0.828 0.00 0.00 +0.009 A ATOM 97 C LIG 1 -11.937 5.126 1.988 0.00 0.00 +0.008 A ATOM 98 C LIG 1 -8.442 5.165 -0.369 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 24 88 BRANCH 53 99 ATOM 99 C LIG 1 5.043 -3.677 -1.699 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C LIG 1 6.324 -4.461 -1.541 0.00 0.00 -0.045 A ATOM 101 C LIG 1 6.692 -4.978 -0.293 0.00 0.00 +0.012 A ATOM 102 C LIG 1 7.867 -5.732 -0.137 0.00 0.00 -0.018 A ATOM 103 C LIG 1 8.700 -5.950 -1.259 0.00 0.00 -0.018 A ATOM 104 C LIG 1 9.873 -6.705 -1.102 0.00 0.00 +0.008 A ATOM 105 C LIG 1 10.221 -7.235 0.140 0.00 0.00 +0.001 A ATOM 106 C LIG 1 9.397 -7.022 1.242 0.00 0.00 +0.001 A ATOM 107 C LIG 1 8.331 -5.418 -2.503 0.00 0.00 +0.009 A ATOM 108 C LIG 1 8.228 -6.275 1.105 0.00 0.00 +0.008 A ATOM 109 C LIG 1 7.154 -4.684 -2.644 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 53 99 BRANCH 17 110 ATOM 110 C LIG 1 -9.484 -1.494 -0.331 0.00 0.00 +0.164 C BRANCH 110 111 ATOM 111 C LIG 1 -9.863 -2.949 0.112 0.00 0.00 -0.011 C ATOM 112 C LIG 1 -10.932 -2.876 1.226 0.00 0.00 +0.013 C ATOM 113 C LIG 1 -8.639 -3.683 0.690 0.00 0.00 +0.013 C ATOM 114 C LIG 1 -10.431 -3.796 -1.044 0.00 0.00 +0.013 C ENDBRANCH 110 111 BRANCH 110 115 ATOM 115 N LIG 1 -10.626 -0.754 -0.832 0.00 0.00 -0.302 N ATOM 116 H LIG 1 -11.154 -1.141 -1.604 0.00 0.00 +0.150 HD ATOM 117 C LIG 1 -10.704 0.615 -0.675 0.00 0.00 +0.234 C ATOM 118 O LIG 1 -9.818 1.252 -0.107 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 C LIG 1 -11.892 1.252 -1.435 0.00 0.00 +0.162 C ATOM 120 C LIG 1 -12.290 2.599 -0.857 0.00 0.00 +0.038 C BRANCH 119 121 ATOM 121 N LIG 1 -13.034 0.329 -1.573 0.00 0.00 -0.259 N ATOM 122 C LIG 1 -13.710 -0.067 -0.424 0.00 0.00 +0.404 C ATOM 123 O LIG 1 -13.311 0.157 0.709 0.00 0.00 -0.226 OA ATOM 124 C LIG 1 -13.617 0.191 -2.898 0.00 0.00 +0.136 C BRANCH 122 125 ATOM 125 O LIG 1 -14.849 -0.748 -0.707 0.00 0.00 -0.445 OA BRANCH 125 126 ATOM 126 C LIG 1 -15.688 -1.279 0.353 0.00 0.00 +0.107 C ATOM 127 C LIG 1 -16.854 -1.957 -0.384 0.00 0.00 +0.055 C ATOM 128 C LIG 1 -16.254 -0.162 1.237 0.00 0.00 +0.055 C ATOM 129 C LIG 1 -14.951 -2.341 1.177 0.00 0.00 +0.055 C ENDBRANCH 125 126 ENDBRANCH 122 125 ENDBRANCH 119 121 ENDBRANCH 117 119 ENDBRANCH 110 115 ENDBRANCH 17 110 TORSDOF 21