REMARK Name = BDB063296 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.574 6.414 2.359 0.00 0.00 -0.008 C ATOM 2 C LIG 1 -1.959 7.759 1.718 0.00 0.00 +0.039 C ATOM 3 C LIG 1 -0.966 8.226 0.623 0.00 0.00 +0.159 C ATOM 4 C LIG 1 0.446 7.599 0.780 0.00 0.00 +0.207 C ATOM 5 C LIG 1 0.765 7.480 2.275 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -0.183 6.534 3.012 0.00 0.00 +0.007 C ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -0.835 9.656 0.657 0.00 0.00 -0.376 OA ATOM 8 C LIG 1 -1.972 10.338 0.135 0.00 0.00 +0.194 C ENDBRANCH 3 7 BRANCH 4 9 ATOM 9 O LIG 1 0.393 6.361 0.026 0.00 0.00 -0.444 OA BRANCH 9 10 ATOM 10 C LIG 1 1.173 5.297 0.302 0.00 0.00 +0.401 C ATOM 11 N LIG 1 0.693 4.250 -0.424 0.00 0.00 -0.279 N ATOM 12 H LIG 1 -0.158 4.482 -0.916 0.00 0.00 +0.152 HD ATOM 13 O LIG 1 2.073 5.232 1.120 0.00 0.00 -0.226 OA BRANCH 11 14 ATOM 14 C LIG 1 0.768 2.908 0.120 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 C LIG 1 0.608 1.840 -0.961 0.00 0.00 +0.178 C BRANCH 15 16 ATOM 16 O LIG 1 -0.366 0.851 -0.628 0.00 0.00 -0.376 OA BRANCH 16 17 ATOM 17 C LIG 1 0.035 -0.009 0.436 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -0.892 -1.224 0.542 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 -2.140 -0.899 1.160 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.892 -2.072 1.498 0.00 0.00 +0.188 C BRANCH 20 21 ATOM 21 C LIG 1 -4.233 -1.688 2.139 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 O LIG 1 -5.245 -1.423 1.158 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 -6.034 -2.574 0.853 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 C LIG 1 -6.922 -2.306 -0.367 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 O LIG 1 -6.323 -2.808 -1.563 0.00 0.00 -0.375 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.772 -1.802 -2.424 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 C LIG 1 -4.473 -1.205 -1.893 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 O LIG 1 -3.808 -0.449 -2.910 0.00 0.00 -0.375 OA BRANCH 28 29 ATOM 29 C LIG 1 -2.554 0.037 -2.423 0.00 0.00 +0.188 C BRANCH 29 30 ATOM 30 C LIG 1 -1.875 0.953 -3.442 0.00 0.00 +0.188 C BRANCH 30 31 ATOM 31 O LIG 1 -0.561 0.478 -3.765 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 0.092 1.353 -4.681 0.00 0.00 +0.188 C BRANCH 32 33 ATOM 33 C LIG 1 1.548 0.933 -4.817 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 O LIG 1 2.184 1.771 -5.784 0.00 0.00 -0.375 OA BRANCH 34 35 ATOM 35 C LIG 1 3.527 1.370 -6.076 0.00 0.00 +0.188 C BRANCH 35 36 ATOM 36 C LIG 1 4.516 1.731 -4.962 0.00 0.00 +0.188 C BRANCH 36 37 ATOM 37 O LIG 1 4.446 0.754 -3.921 0.00 0.00 -0.377 OA BRANCH 37 38 ATOM 38 C LIG 1 5.305 1.042 -2.810 0.00 0.00 +0.169 C BRANCH 38 39 ATOM 39 C LIG 1 6.676 0.415 -3.024 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 6.709 -1.036 -2.582 0.00 0.00 +0.215 C ATOM 41 N LIG 1 7.608 -1.796 -3.298 0.00 0.00 -0.315 N ATOM 42 H LIG 1 8.161 -1.354 -4.023 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 6.064 -1.471 -1.633 0.00 0.00 -0.276 OA BRANCH 41 44 ATOM 44 C LIG 1 7.891 -3.189 -2.995 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 C LIG 1 9.218 -3.333 -2.240 0.00 0.00 +0.020 C BRANCH 45 46 ATOM 46 C LIG 1 9.087 -3.816 -0.792 0.00 0.00 +0.025 C BRANCH 46 47 ATOM 47 C LIG 1 8.277 -2.880 0.099 0.00 0.00 +0.146 C BRANCH 47 48 ATOM 48 N LIG 1 8.505 -3.142 1.508 0.00 0.00 -0.246 N ATOM 49 C LIG 1 9.442 -2.543 2.300 0.00 0.00 +0.164 A ATOM 50 C LIG 1 9.262 -3.064 3.568 0.00 0.00 +0.086 A ATOM 51 C LIG 1 10.146 -2.616 4.559 0.00 0.00 +0.131 A ATOM 52 N LIG 1 11.087 -1.710 4.225 0.00 0.00 -0.220 NA ATOM 53 C LIG 1 11.130 -1.265 2.955 0.00 0.00 +0.225 A ATOM 54 C LIG 1 8.139 -3.941 3.442 0.00 0.00 +0.105 A ATOM 55 N LIG 1 10.356 -1.632 1.922 0.00 0.00 -0.216 NA ATOM 56 N LIG 1 7.733 -4.034 2.161 0.00 0.00 -0.169 NA BRANCH 54 57 ATOM 57 C LIG 1 7.430 -4.671 4.491 0.00 0.00 +0.005 A ATOM 58 C LIG 1 7.095 -6.027 4.292 0.00 0.00 +0.041 A ATOM 59 C LIG 1 6.415 -6.700 5.318 0.00 0.00 +0.112 A ATOM 60 C LIG 1 6.087 -6.010 6.471 0.00 0.00 +0.157 A ATOM 61 O LIG 1 5.449 -6.878 7.308 0.00 0.00 -0.425 OA ATOM 62 C LIG 1 5.441 -8.050 6.615 0.00 0.00 +0.286 A ATOM 63 C LIG 1 6.372 -4.671 6.706 0.00 0.00 +0.049 A ATOM 64 N LIG 1 5.992 -8.003 5.424 0.00 0.00 -0.196 NA ATOM 65 C LIG 1 7.053 -4.013 5.676 0.00 0.00 +0.014 A BRANCH 62 66 ATOM 66 N LIG 1 4.921 -9.099 7.252 0.00 0.00 -0.313 N ATOM 67 H LIG 1 4.218 -8.865 7.945 0.00 0.00 +0.147 HD ATOM 68 H LIG 1 4.650 -9.867 6.649 0.00 0.00 +0.147 HD ENDBRANCH 62 66 ENDBRANCH 54 57 BRANCH 51 69 ATOM 69 N LIG 1 10.158 -3.063 5.876 0.00 0.00 -0.342 N ATOM 70 H LIG 1 11.055 -2.846 6.298 0.00 0.00 +0.144 HD ATOM 71 H LIG 1 9.855 -4.021 5.997 0.00 0.00 +0.144 HD ENDBRANCH 51 69 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 ENDBRANCH 4 9 BRANCH 1 72 ATOM 72 C LIG 1 -2.639 5.950 3.382 0.00 0.00 +0.010 C BRANCH 72 73 ATOM 73 C LIG 1 -2.397 4.525 3.943 0.00 0.00 +0.027 C ATOM 74 C LIG 1 -2.838 4.474 5.416 0.00 0.00 +0.011 C BRANCH 73 100 ATOM 75 C LIG 1 -3.518 -1.108 -6.444 0.00 0.00 +0.146 C ATOM 76 C LIG 1 -3.509 -2.627 -6.204 0.00 0.00 -0.044 C ATOM 77 C LIG 1 -4.511 -3.416 -7.015 0.00 0.00 +0.042 C ATOM 78 C LIG 1 -2.692 -3.292 -5.353 0.00 0.00 +0.001 C ATOM 79 C LIG 1 -1.648 -2.727 -4.525 0.00 0.00 +0.000 C ATOM 80 C LIG 1 -0.853 -3.344 -3.630 0.00 0.00 -0.000 C ATOM 81 C LIG 1 -0.769 -4.761 -3.341 0.00 0.00 -0.004 C ATOM 82 C LIG 1 -0.305 -5.318 -2.204 0.00 0.00 -0.024 C ATOM 83 C LIG 1 0.121 -4.624 -0.919 0.00 0.00 +0.009 C ATOM 84 C LIG 1 -0.947 -4.934 0.133 0.00 0.00 +0.012 C ATOM 85 C LIG 1 1.538 -5.073 -0.474 0.00 0.00 +0.018 C ATOM 86 C LIG 1 2.406 -4.030 0.295 0.00 0.00 +0.055 C ATOM 87 C LIG 1 2.609 -2.781 -0.559 0.00 0.00 +0.015 C ATOM 88 C LIG 1 1.934 -3.778 1.747 0.00 0.00 +0.167 C ATOM 89 O LIG 1 1.242 -4.622 2.329 0.00 0.00 -0.294 OA ATOM 90 C LIG 1 2.420 -2.514 2.503 0.00 0.00 +0.216 C ATOM 91 C LIG 1 1.514 -2.237 3.759 0.00 0.00 +0.176 C ATOM 92 C LIG 1 1.663 -0.815 4.338 0.00 0.00 -0.045 C ATOM 93 C LIG 1 3.047 -0.536 4.899 0.00 0.00 +0.041 C ATOM 94 C LIG 1 0.737 0.163 4.473 0.00 0.00 -0.015 C ATOM 95 C LIG 1 -0.735 0.207 4.095 0.00 0.00 +0.075 C ATOM 96 C LIG 1 -1.561 -0.249 5.297 0.00 0.00 +0.020 C ATOM 97 C LIG 1 -1.140 1.632 3.604 0.00 0.00 +0.143 C ATOM 98 O LIG 1 -0.289 2.448 3.247 0.00 0.00 -0.297 OA ATOM 99 C LIG 1 -2.634 1.949 3.525 0.00 0.00 +0.119 C ATOM 100 C LIG 1 -3.079 3.380 3.118 0.00 0.00 +0.186 C ATOM 101 O LIG 1 -3.052 3.694 1.700 0.00 0.00 -0.459 OA ATOM 102 C LIG 1 -3.772 2.903 0.854 0.00 0.00 +0.328 C ATOM 103 O LIG 1 -3.511 1.724 0.655 0.00 0.00 -0.249 OA ATOM 104 C LIG 1 -4.903 3.662 0.111 0.00 0.00 +0.185 C ATOM 105 N LIG 1 -5.813 2.730 -0.626 0.00 0.00 -0.282 N ATOM 106 C LIG 1 -6.867 2.067 0.142 0.00 0.00 +0.109 C ATOM 107 C LIG 1 -6.766 2.269 1.646 0.00 0.00 +0.019 C ATOM 108 C LIG 1 -6.667 3.745 1.998 0.00 0.00 +0.004 C ATOM 109 C LIG 1 -5.764 2.382 -1.986 0.00 0.00 +0.288 C ATOM 110 O LIG 1 -6.604 1.642 -2.495 0.00 0.00 -0.267 OA ATOM 111 C LIG 1 -4.691 2.943 -2.924 0.00 0.00 +0.276 C ATOM 112 O LIG 1 -3.669 3.454 -2.471 0.00 0.00 -0.281 OA ATOM 113 C LIG 1 -5.008 2.774 -4.457 0.00 0.00 +0.240 C ATOM 114 O LIG 1 -4.802 1.403 -4.806 0.00 0.00 -0.339 OA ATOM 115 C LIG 1 -5.010 1.062 -6.182 0.00 0.00 +0.125 C ATOM 116 C LIG 1 -4.051 1.855 -7.063 0.00 0.00 +0.032 C ATOM 117 C LIG 1 -4.209 3.350 -6.802 0.00 0.00 +0.011 C ATOM 118 C LIG 1 -4.060 3.665 -5.304 0.00 0.00 +0.054 C ATOM 119 C LIG 1 -4.264 5.169 -5.084 0.00 0.00 +0.013 C ATOM 120 C LIG 1 -5.765 4.534 1.040 0.00 0.00 +0.034 C ATOM 121 C LIG 1 -4.931 -0.479 -6.333 0.00 0.00 +0.067 C BRANCH 113 122 ATOM 122 O LIG 1 -6.358 3.123 -4.744 0.00 0.00 -0.358 OA ATOM 123 H LIG 1 -6.870 2.442 -4.262 0.00 0.00 +0.213 HD ENDBRANCH 113 122 BRANCH 75 125 ATOM 124 C LIG 1 -1.635 -0.964 -7.904 0.00 0.00 +0.194 C ATOM 125 O LIG 1 -3.048 -0.864 -7.782 0.00 0.00 -0.375 OA ENDBRANCH 75 125 BRANCH 90 126 ATOM 126 O LIG 1 3.752 -2.732 2.981 0.00 0.00 -0.369 OA ATOM 127 C LIG 1 4.783 -2.204 2.163 0.00 0.00 +0.195 C ENDBRANCH 90 126 BRANCH 91 128 ATOM 128 O LIG 1 0.141 -2.493 3.490 0.00 0.00 -0.384 OA ATOM 129 H LIG 1 0.077 -3.472 3.403 0.00 0.00 +0.210 HD ENDBRANCH 91 128 ENDBRANCH 73 100 ENDBRANCH 72 73 ENDBRANCH 1 72 TORSDOF 45