REMARK Name = BDB061490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.742 1.459 1.123 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.355 -0.007 1.427 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.626 -0.309 2.369 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.793 -0.924 0.495 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.035 -0.529 -0.411 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.175 -2.251 0.384 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.246 -2.155 -0.835 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.460 -1.298 -1.703 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.224 -3.022 -1.028 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.701 -2.797 -1.877 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.421 -3.798 -0.060 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.021 -3.962 -0.706 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.842 -3.650 -1.889 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.052 -4.412 -0.007 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.860 -4.601 -0.598 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.191 -4.850 1.376 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.237 -4.134 2.278 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.179 -4.359 3.499 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.260 -3.346 1.795 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.339 -2.566 0.537 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.207 -1.363 0.918 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.144 -1.942 1.969 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.895 -3.413 -0.638 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.722 -4.632 -0.708 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.352 -2.734 -1.742 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.030 -3.212 -2.581 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.798 -2.489 -1.929 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.893 -1.593 -3.182 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.157 -1.794 -4.155 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.865 -0.652 -3.315 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.706 -0.128 -4.179 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.576 0.124 -2.280 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.991 1.562 -2.366 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.379 1.944 -3.366 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.220 2.481 -1.387 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.737 3.352 -1.594 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.813 2.292 -0.070 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.736 1.994 0.987 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.659 0.863 1.475 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.868 2.943 1.427 0.00 0.00 -0.305 N ATOM 41 H LIG 1 4.161 2.539 2.036 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.490 4.219 0.831 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.099 4.139 0.195 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.461 3.090 0.160 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.575 5.281 -0.336 0.00 0.00 -0.305 N ATOM 46 H LIG 1 1.649 5.163 -0.738 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.111 6.630 -0.254 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.839 7.387 -1.549 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.539 7.200 -2.549 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.782 8.242 -1.655 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.708 8.637 -2.584 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.817 8.711 -0.653 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.046 7.659 0.064 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.692 6.372 -1.069 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.408 6.195 -0.470 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.543 5.822 1.000 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.767 6.237 1.868 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.603 5.092 1.451 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -3.499 4.899 2.441 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.660 4.337 0.762 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.085 3.064 0.101 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -2.993 3.057 -0.463 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.201 -2.813 2.769 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.840 1.922 0.055 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.335 1.192 -0.441 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 1.551 9.628 0.342 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.599 9.438 1.554 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 2.193 10.702 -0.209 0.00 0.00 -0.328 N ATOM 69 H LIG 1 2.681 11.327 0.419 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 2.086 10.971 -1.178 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 27 71 ATOM 71 C LIG 1 5.559 -3.805 -2.209 0.00 0.00 +0.032 C BRANCH 71 72 ATOM 72 C LIG 1 7.043 -3.778 -1.832 0.00 0.00 +0.003 C BRANCH 72 73 ATOM 73 C LIG 1 7.331 -3.754 -0.325 0.00 0.00 +0.015 C BRANCH 73 74 ATOM 74 C LIG 1 6.859 -5.011 0.409 0.00 0.00 +0.077 C BRANCH 74 75 ATOM 75 N LIG 1 7.186 -4.940 1.827 0.00 0.00 -0.330 NA ATOM 76 H LIG 1 6.743 -4.124 2.243 0.00 0.00 +0.118 HD ATOM 77 H LIG 1 8.191 -4.834 1.953 0.00 0.00 +0.118 HD ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 27 71 BRANCH 37 78 ATOM 78 C LIG 1 7.771 3.417 0.358 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 8.605 3.989 -0.796 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 9.715 4.916 -0.307 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 10.782 4.127 0.309 0.00 0.00 -0.356 N ATOM 82 H LIG 1 11.159 3.512 -0.415 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 11.861 4.752 0.823 0.00 0.00 +0.188 C ATOM 84 N LIG 1 13.009 4.660 0.258 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 13.665 5.191 0.841 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 11.670 5.383 1.997 0.00 0.00 -0.370 N ATOM 87 H LIG 1 11.567 4.682 2.725 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 10.766 5.840 2.012 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 60 89 ATOM 89 C LIG 1 -5.528 5.130 -0.237 0.00 0.00 +0.067 C BRANCH 89 90 ATOM 90 C LIG 1 -6.689 5.873 0.388 0.00 0.00 -0.045 A ATOM 91 C LIG 1 -8.002 5.609 -0.039 0.00 0.00 +0.016 A ATOM 92 C LIG 1 -9.101 6.298 0.502 0.00 0.00 +0.055 A ATOM 93 C LIG 1 -8.871 7.283 1.469 0.00 0.00 +0.012 A ATOM 94 C LIG 1 -7.571 7.560 1.896 0.00 0.00 +0.001 A ATOM 95 C LIG 1 -6.489 6.862 1.357 0.00 0.00 +0.004 A BRANCH 92 96 ATOM 96 C LIG 1 -10.496 5.993 0.013 0.00 0.00 +0.417 C ATOM 97 F LIG 1 -10.712 4.657 -0.128 0.00 0.00 -0.166 F ATOM 98 F LIG 1 -11.476 6.445 0.842 0.00 0.00 -0.166 F ATOM 99 F LIG 1 -10.746 6.538 -1.211 0.00 0.00 -0.166 F ENDBRANCH 92 96 ENDBRANCH 89 90 ENDBRANCH 60 89 BRANCH 32 100 ATOM 100 C LIG 1 8.068 0.173 -2.632 0.00 0.00 +0.152 C BRANCH 100 101 ATOM 101 C LIG 1 8.923 -0.150 -1.444 0.00 0.00 +0.307 C ATOM 102 O LIG 1 8.672 -0.953 -0.563 0.00 0.00 -0.251 OA BRANCH 101 103 ATOM 103 O LIG 1 10.070 0.558 -1.421 0.00 0.00 -0.481 OA ATOM 104 H LIG 1 10.562 0.211 -0.644 0.00 0.00 +0.295 HD ENDBRANCH 101 103 ENDBRANCH 100 101 ENDBRANCH 32 100 BRANCH 16 105 ATOM 105 C LIG 1 0.455 -6.373 1.353 0.00 0.00 +0.033 C BRANCH 105 106 ATOM 106 C LIG 1 0.149 -7.081 2.679 0.00 0.00 +0.023 C BRANCH 106 107 ATOM 107 C LIG 1 0.201 -8.609 2.575 0.00 0.00 +0.115 C BRANCH 107 108 ATOM 108 N LIG 1 -0.992 -9.110 1.915 0.00 0.00 -0.356 N ATOM 109 H LIG 1 -1.012 -8.824 0.934 0.00 0.00 +0.162 HD BRANCH 108 110 ATOM 110 C LIG 1 -1.376 -10.406 1.934 0.00 0.00 +0.188 C ATOM 111 N LIG 1 -1.709 -10.973 0.831 0.00 0.00 -0.269 NA ATOM 112 H LIG 1 -2.013 -11.928 1.018 0.00 0.00 +0.190 HD BRANCH 110 113 ATOM 113 N LIG 1 -1.464 -11.011 3.126 0.00 0.00 -0.370 N ATOM 114 H LIG 1 -1.521 -12.018 3.136 0.00 0.00 +0.159 HD ATOM 115 H LIG 1 -0.937 -10.620 3.893 0.00 0.00 +0.159 HD ENDBRANCH 110 113 ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 16 105 BRANCH 11 116 ATOM 116 C LIG 1 -3.050 -5.146 0.342 0.00 0.00 +0.067 C BRANCH 116 117 ATOM 117 C LIG 1 -3.269 -6.232 -0.688 0.00 0.00 -0.045 A ATOM 118 C LIG 1 -3.393 -6.012 -2.066 0.00 0.00 +0.004 A ATOM 119 C LIG 1 -3.607 -7.078 -2.946 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -3.696 -8.380 -2.466 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -3.598 -8.617 -1.100 0.00 0.00 +0.000 A ATOM 122 C LIG 1 -3.391 -7.553 -0.220 0.00 0.00 +0.004 A ENDBRANCH 116 117 ENDBRANCH 11 116 BRANCH 6 123 ATOM 123 C LIG 1 -6.244 -3.346 0.269 0.00 0.00 +0.033 C BRANCH 123 124 ATOM 124 C LIG 1 -7.379 -3.140 -0.749 0.00 0.00 +0.023 C BRANCH 124 125 ATOM 125 C LIG 1 -6.997 -3.493 -2.189 0.00 0.00 +0.115 C BRANCH 125 126 ATOM 126 N LIG 1 -8.190 -3.553 -3.014 0.00 0.00 -0.356 N ATOM 127 H LIG 1 -8.200 -4.357 -3.632 0.00 0.00 +0.162 HD BRANCH 126 128 ATOM 128 C LIG 1 -8.788 -2.487 -3.585 0.00 0.00 +0.188 C ATOM 129 N LIG 1 -8.581 -1.240 -3.388 0.00 0.00 -0.269 NA ATOM 130 H LIG 1 -7.829 -1.128 -2.705 0.00 0.00 +0.190 HD BRANCH 128 131 ATOM 131 N LIG 1 -9.742 -2.870 -4.455 0.00 0.00 -0.370 N ATOM 132 H LIG 1 -10.240 -2.042 -4.774 0.00 0.00 +0.159 HD ATOM 133 H LIG 1 -10.395 -3.514 -4.028 0.00 0.00 +0.159 HD ENDBRANCH 128 131 ENDBRANCH 126 128 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 6 123 BRANCH 1 134 ATOM 134 C LIG 1 -7.210 1.656 0.719 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 C LIG 1 -8.154 2.222 3.018 0.00 0.00 +0.007 C ATOM 136 C LIG 1 -8.232 1.283 1.811 0.00 0.00 -0.015 C ATOM 137 C LIG 1 -9.649 1.316 1.225 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 1 134 TORSDOF 34