REMARK Name = BDB061495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.363 1.988 0.511 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.801 0.554 0.637 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -4.072 0.230 1.572 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.248 -0.352 -0.294 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.944 -0.089 -0.984 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.941 -1.783 -0.233 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.886 -2.257 -1.698 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.675 -1.792 -2.524 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.027 -3.236 -2.085 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.090 -3.467 -3.075 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.139 -4.124 -1.318 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.993 -4.585 -2.240 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.114 -4.555 -3.469 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.861 -5.140 -1.718 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.247 -5.461 -2.469 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.113 -4.802 -0.490 0.00 0.00 +0.159 C ATOM 17 C LIG 1 1.329 -5.351 -0.680 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.552 -6.223 -1.528 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.314 -4.970 0.201 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.417 -3.739 0.997 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.554 -4.016 1.994 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.798 -5.520 1.907 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.598 -2.497 0.075 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.774 -2.222 -0.796 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.644 -1.643 0.341 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.281 -0.703 0.201 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.891 -1.682 -0.466 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.869 -0.599 -1.576 0.00 0.00 +0.234 C ATOM 29 O LIG 1 3.852 -0.278 -2.194 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.054 -0.053 -2.002 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.866 0.564 -2.793 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.083 0.492 -1.101 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.942 2.025 -1.233 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.912 2.555 -2.349 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.862 2.842 -0.151 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.745 3.810 -0.422 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.595 2.480 1.239 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.087 2.202 1.424 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.694 1.036 1.540 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.136 3.168 1.381 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.211 2.797 1.564 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.194 4.558 0.953 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.268 5.561 2.109 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.827 5.306 3.176 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.760 6.812 1.910 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.918 7.455 2.683 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.940 7.289 0.809 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.902 8.819 0.786 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.838 9.495 1.215 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.820 9.442 0.242 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.889 10.459 0.222 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.513 8.883 -0.134 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.396 8.818 1.107 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.039 8.037 0.929 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -1.577 6.305 0.599 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -1.801 6.000 -0.872 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -1.045 6.463 -1.730 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -2.851 5.228 -1.262 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.921 5.073 -2.267 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -3.890 4.553 -0.465 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.528 3.479 -1.377 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.377 3.518 -2.602 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.403 -5.879 0.488 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.307 2.484 -0.864 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -5.603 1.858 -1.603 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -0.064 9.824 -1.205 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.160 11.032 -1.216 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.857 9.244 -2.147 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.989 8.233 -2.216 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.200 9.813 -2.910 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -4.946 5.510 0.121 0.00 0.00 +0.069 C BRANCH 71 72 ATOM 72 C LIG 1 -5.912 6.144 -0.854 0.00 0.00 -0.010 A ATOM 73 C LIG 1 -7.290 5.942 -0.712 0.00 0.00 +0.127 A ATOM 74 F LIG 1 -7.758 5.193 0.298 0.00 0.00 -0.205 F ATOM 75 C LIG 1 -8.210 6.511 -1.586 0.00 0.00 +0.038 A ATOM 76 C LIG 1 -7.760 7.310 -2.633 0.00 0.00 +0.003 A ATOM 77 C LIG 1 -6.397 7.554 -2.776 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -5.478 6.981 -1.892 0.00 0.00 +0.006 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 79 ATOM 79 C LIG 1 7.171 3.498 2.233 0.00 0.00 +0.033 C BRANCH 79 80 ATOM 80 C LIG 1 8.646 3.233 2.585 0.00 0.00 +0.023 C BRANCH 80 81 ATOM 81 C LIG 1 9.624 3.531 1.446 0.00 0.00 +0.115 C BRANCH 81 82 ATOM 82 N LIG 1 10.913 2.917 1.723 0.00 0.00 -0.356 N ATOM 83 H LIG 1 10.820 1.992 2.138 0.00 0.00 +0.162 HD BRANCH 82 84 ATOM 84 C LIG 1 11.919 2.947 0.824 0.00 0.00 +0.188 C ATOM 85 N LIG 1 12.276 3.937 0.093 0.00 0.00 -0.269 NA ATOM 86 H LIG 1 11.704 4.742 0.353 0.00 0.00 +0.190 HD BRANCH 84 87 ATOM 87 N LIG 1 12.572 1.774 0.739 0.00 0.00 -0.370 N ATOM 88 H LIG 1 11.953 0.996 0.534 0.00 0.00 +0.159 HD ATOM 89 H LIG 1 13.266 1.837 0.003 0.00 0.00 +0.159 HD ENDBRANCH 84 87 ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 37 79 BRANCH 27 90 ATOM 90 C LIG 1 5.199 -3.062 -1.080 0.00 0.00 +0.032 C BRANCH 90 91 ATOM 91 C LIG 1 6.571 -3.190 -1.748 0.00 0.00 +0.003 C BRANCH 91 92 ATOM 92 C LIG 1 6.809 -4.620 -2.245 0.00 0.00 +0.015 C BRANCH 92 93 ATOM 93 C LIG 1 8.128 -4.784 -3.000 0.00 0.00 +0.077 C BRANCH 93 94 ATOM 94 N LIG 1 9.295 -4.663 -2.133 0.00 0.00 -0.330 NA ATOM 95 H LIG 1 9.280 -5.411 -1.440 0.00 0.00 +0.118 HD ATOM 96 H LIG 1 9.272 -3.791 -1.613 0.00 0.00 +0.118 HD ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 27 90 BRANCH 32 97 ATOM 97 C LIG 1 8.480 0.107 -1.597 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 9.491 0.212 -0.492 0.00 0.00 +0.307 C ATOM 99 O LIG 1 9.231 0.350 0.694 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 10.768 0.130 -0.922 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 10.862 0.049 -1.895 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 16 102 ATOM 102 C LIG 1 -0.710 -5.423 0.789 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 -0.817 -6.954 0.743 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -1.534 -7.509 1.977 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -2.035 -8.853 1.724 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -1.284 -9.485 1.451 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -3.089 -9.081 0.908 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -3.018 -9.977 -0.005 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -3.887 -9.990 -0.544 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -4.167 -8.309 1.132 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -5.005 -8.613 0.652 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -4.338 -8.199 2.126 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 113 ATOM 113 C LIG 1 -3.889 -5.362 -0.778 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -4.687 -6.171 -1.779 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -4.104 -7.274 -2.417 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -4.836 -8.037 -3.328 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -6.159 -7.708 -3.612 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -6.747 -6.610 -2.987 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -6.017 -5.845 -2.076 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -6.062 -2.543 0.494 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -6.211 -2.194 1.977 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -7.224 -3.120 2.656 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -7.672 -2.548 3.916 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -6.921 -2.455 4.589 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -8.615 -1.582 4.013 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -8.670 -0.707 4.949 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -7.897 -0.856 5.597 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -9.561 -1.574 3.056 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -9.979 -2.487 2.923 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -10.281 -0.902 3.307 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -6.749 2.124 1.164 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -8.331 1.764 -0.843 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -7.959 1.360 0.581 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -9.174 1.597 1.490 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 33