REMARK Name = BDB064805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.466 -0.192 0.125 0.00 0.00 +0.168 C ATOM 2 C LIG 1 3.532 -1.546 -0.597 0.00 0.00 +0.234 C ATOM 3 O LIG 1 4.182 -2.495 -0.156 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 2.766 -1.755 -1.711 0.00 0.00 -0.314 N ATOM 5 H LIG 1 2.927 -2.662 -2.138 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 1.992 -0.758 -2.428 0.00 0.00 +0.104 C ATOM 7 C LIG 1 0.907 -1.374 -3.304 0.00 0.00 +0.019 C ATOM 8 C LIG 1 -0.112 -2.283 -2.604 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.483 -1.879 -1.167 0.00 0.00 +0.028 C ATOM 10 C LIG 1 -1.789 -2.545 -0.695 0.00 0.00 +0.138 C ATOM 11 C LIG 1 -1.803 -2.708 0.838 0.00 0.00 +0.230 C ATOM 12 O LIG 1 -0.947 -2.194 1.555 0.00 0.00 -0.274 OA ATOM 13 N LIG 1 -2.743 -3.484 1.441 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -2.676 -3.442 2.457 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 -3.975 -4.075 0.930 0.00 0.00 +0.161 C ATOM 16 C LIG 1 -5.115 -3.658 1.888 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -4.900 -3.448 3.083 0.00 0.00 -0.274 OA ATOM 18 N LIG 1 -6.410 -3.607 1.449 0.00 0.00 -0.302 N ATOM 19 H LIG 1 -6.999 -3.201 2.173 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 -6.862 -3.420 0.065 0.00 0.00 +0.169 C ATOM 21 C LIG 1 -6.775 -1.896 -0.205 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -5.689 -1.316 -0.158 0.00 0.00 -0.274 OA ATOM 23 N LIG 1 -7.957 -1.214 -0.427 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -8.835 -1.684 -0.207 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -8.010 0.251 -0.300 0.00 0.00 +0.159 C ATOM 26 C LIG 1 -8.281 0.538 1.191 0.00 0.00 +0.234 C ATOM 27 O LIG 1 -8.818 -0.320 1.903 0.00 0.00 -0.274 OA ATOM 28 N LIG 1 -7.995 1.769 1.715 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -8.057 1.783 2.730 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -7.311 2.903 1.077 0.00 0.00 +0.159 C ATOM 31 C LIG 1 -5.826 2.982 1.498 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -5.406 2.426 2.505 0.00 0.00 -0.274 OA ATOM 33 N LIG 1 -4.966 3.785 0.789 0.00 0.00 -0.300 N ATOM 34 H LIG 1 -4.064 3.824 1.239 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -5.099 4.241 -0.613 0.00 0.00 +0.187 C ATOM 36 C LIG 1 -4.406 3.338 -1.682 0.00 0.00 +0.236 C ATOM 37 O LIG 1 -4.837 3.296 -2.839 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 -3.275 2.636 -1.430 0.00 0.00 -0.305 N ATOM 39 H LIG 1 -2.952 2.065 -2.211 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -2.388 2.652 -0.285 0.00 0.00 +0.200 C ATOM 41 C LIG 1 -0.941 2.323 -0.677 0.00 0.00 +0.231 C ATOM 42 O LIG 1 -0.604 1.956 -1.791 0.00 0.00 -0.274 OA ATOM 43 N LIG 1 -0.056 2.563 0.354 0.00 0.00 -0.303 N ATOM 44 H LIG 1 -0.474 2.501 1.289 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 1.318 2.066 0.325 0.00 0.00 +0.159 C ATOM 46 C LIG 1 1.280 0.736 1.092 0.00 0.00 +0.234 C ATOM 47 O LIG 1 0.376 0.514 1.893 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 2.251 -0.192 0.952 0.00 0.00 -0.302 N ATOM 49 H LIG 1 2.089 -1.018 1.522 0.00 0.00 +0.150 HD ENDROOT BRANCH 10 50 ATOM 50 N LIG 1 -2.909 -1.714 -1.186 0.00 0.00 -0.320 NA ATOM 51 H LIG 1 -3.201 -1.077 -0.444 0.00 0.00 +0.119 HD ATOM 52 H LIG 1 -3.739 -2.276 -1.349 0.00 0.00 +0.119 HD ENDBRANCH 10 50 BRANCH 15 53 ATOM 53 C LIG 1 -3.909 -5.617 0.816 0.00 0.00 +0.012 C ATOM 54 C LIG 1 -3.024 -6.039 -0.363 0.00 0.00 +0.009 C ATOM 55 C LIG 1 -3.435 -6.310 2.094 0.00 0.00 +0.009 C ENDBRANCH 15 53 BRANCH 35 56 ATOM 56 C LIG 1 -4.740 5.742 -0.801 0.00 0.00 +0.141 C ATOM 57 C LIG 1 -3.263 6.074 -0.926 0.00 0.00 +0.040 C BRANCH 56 58 ATOM 58 O LIG 1 -5.423 6.283 -1.935 0.00 0.00 -0.390 OA ATOM 59 H LIG 1 -5.252 5.709 -2.697 0.00 0.00 +0.210 HD ENDBRANCH 56 58 ENDBRANCH 35 56 BRANCH 45 60 ATOM 60 C LIG 1 2.289 3.081 0.960 0.00 0.00 +0.043 C BRANCH 60 61 ATOM 61 C LIG 1 2.040 3.415 2.432 0.00 0.00 +0.123 C BRANCH 61 62 ATOM 62 C LIG 1 0.879 4.353 2.623 0.00 0.00 +0.305 C ATOM 63 O LIG 1 -0.314 4.058 2.632 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 1.267 5.635 2.778 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 0.427 6.118 2.874 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 45 60 BRANCH 30 66 ATOM 66 C LIG 1 -7.993 4.219 1.486 0.00 0.00 +0.043 C BRANCH 66 67 ATOM 67 C LIG 1 -9.381 4.370 0.868 0.00 0.00 +0.123 C BRANCH 67 68 ATOM 68 C LIG 1 -10.001 5.681 1.280 0.00 0.00 +0.305 C ATOM 69 O LIG 1 -9.511 6.537 1.998 0.00 0.00 -0.251 OA BRANCH 68 70 ATOM 70 O LIG 1 -11.236 5.832 0.758 0.00 0.00 -0.481 OA ATOM 71 H LIG 1 -11.530 6.708 1.088 0.00 0.00 +0.295 HD ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 30 66 BRANCH 25 72 ATOM 72 C LIG 1 -9.140 0.786 -1.186 0.00 0.00 +0.043 C BRANCH 72 73 ATOM 73 C LIG 1 -8.755 0.797 -2.673 0.00 0.00 +0.123 C BRANCH 73 74 ATOM 74 C LIG 1 -7.753 1.865 -2.953 0.00 0.00 +0.305 C ATOM 75 O LIG 1 -7.599 2.875 -2.278 0.00 0.00 -0.251 OA BRANCH 74 76 ATOM 76 O LIG 1 -7.007 1.611 -4.049 0.00 0.00 -0.481 OA ATOM 77 H LIG 1 -6.306 2.314 -4.031 0.00 0.00 +0.295 HD ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 25 72 BRANCH 20 78 ATOM 78 C LIG 1 -8.232 -4.042 -0.152 0.00 0.00 +0.152 C BRANCH 78 79 ATOM 79 C LIG 1 -8.098 -5.519 -0.346 0.00 0.00 +0.307 C ATOM 80 O LIG 1 -7.252 -6.097 -1.006 0.00 0.00 -0.251 OA BRANCH 79 81 ATOM 81 O LIG 1 -9.109 -6.197 0.234 0.00 0.00 -0.481 OA ATOM 82 H LIG 1 -8.940 -7.139 0.008 0.00 0.00 +0.295 HD ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 20 78 BRANCH 1 83 ATOM 83 C LIG 1 4.671 -0.012 1.051 0.00 0.00 +0.127 C BRANCH 83 86 ATOM 84 N LIG 1 7.041 0.392 1.073 0.00 0.00 -0.304 N ATOM 85 H LIG 1 6.998 -0.202 1.900 0.00 0.00 +0.149 HD ATOM 86 C LIG 1 5.919 0.355 0.280 0.00 0.00 +0.216 C ATOM 87 O LIG 1 5.908 0.655 -0.909 0.00 0.00 -0.276 OA BRANCH 84 88 ATOM 88 C LIG 1 8.385 0.481 0.505 0.00 0.00 +0.163 C BRANCH 88 91 ATOM 89 N LIG 1 9.944 -1.055 -0.618 0.00 0.00 -0.302 N ATOM 90 H LIG 1 10.477 -0.218 -0.823 0.00 0.00 +0.150 HD ATOM 91 C LIG 1 8.914 -0.952 0.301 0.00 0.00 +0.234 C ATOM 92 O LIG 1 8.449 -1.923 0.904 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 C LIG 1 10.620 -2.338 -0.789 0.00 0.00 +0.159 C BRANCH 93 94 ATOM 94 C LIG 1 11.805 -2.451 0.200 0.00 0.00 +0.231 C ATOM 95 O LIG 1 12.286 -1.490 0.796 0.00 0.00 -0.274 OA ATOM 96 N LIG 1 12.340 -3.702 0.351 0.00 0.00 -0.328 N ATOM 97 H LIG 1 11.772 -4.523 0.166 0.00 0.00 +0.145 HD ATOM 98 H LIG 1 13.030 -3.797 1.103 0.00 0.00 +0.145 HD ENDBRANCH 93 94 BRANCH 93 99 ATOM 99 C LIG 1 11.039 -2.587 -2.254 0.00 0.00 +0.034 C BRANCH 99 101 ATOM 100 C LIG 1 12.663 -2.443 -4.169 0.00 0.00 +0.007 C ATOM 101 C LIG 1 12.365 -1.959 -2.744 0.00 0.00 -0.015 C ATOM 102 C LIG 1 12.373 -0.431 -2.716 0.00 0.00 +0.007 C ENDBRANCH 99 101 ENDBRANCH 93 99 ENDBRANCH 89 93 ENDBRANCH 88 91 BRANCH 88 103 ATOM 103 C LIG 1 9.346 1.318 1.372 0.00 0.00 +0.067 C BRANCH 103 104 ATOM 104 C LIG 1 9.322 1.000 2.853 0.00 0.00 -0.045 A ATOM 105 C LIG 1 8.473 1.710 3.713 0.00 0.00 +0.004 A ATOM 106 C LIG 1 8.430 1.406 5.074 0.00 0.00 +0.000 A ATOM 107 C LIG 1 9.235 0.393 5.593 0.00 0.00 +0.000 A ATOM 108 C LIG 1 10.077 -0.324 4.748 0.00 0.00 +0.000 A ATOM 109 C LIG 1 10.127 -0.019 3.386 0.00 0.00 +0.004 A ENDBRANCH 103 104 ENDBRANCH 88 103 ENDBRANCH 84 88 ENDBRANCH 83 86 ENDBRANCH 1 83 TORSDOF 29