REMARK Name = BDB013819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -8.385 -1.419 0.586 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -7.127 -1.981 0.420 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -5.918 -1.229 0.832 0.00 0.00 +0.186 C ATOM 4 C LIG 1 -5.473 -0.062 -0.074 0.00 0.00 +0.236 C ATOM 5 N LIG 1 -6.495 0.738 -0.539 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -7.297 0.773 0.090 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 -6.191 1.972 -1.275 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -5.614 3.012 -0.285 0.00 0.00 +0.235 C ATOM 9 N LIG 1 -4.786 4.014 -0.696 0.00 0.00 -0.298 N ATOM 10 H LIG 1 -4.503 4.571 0.104 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.894 4.109 -1.859 0.00 0.00 +0.180 C ATOM 12 C LIG 1 -2.800 3.022 -1.914 0.00 0.00 +0.072 C ATOM 13 C LIG 1 -1.739 3.193 -0.851 0.00 0.00 -0.044 A ATOM 14 C LIG 1 -0.558 3.894 -1.128 0.00 0.00 +0.007 A ATOM 15 C LIG 1 0.422 4.064 -0.142 0.00 0.00 +0.046 A ATOM 16 C LIG 1 0.223 3.548 1.137 0.00 0.00 +0.121 A ATOM 17 O LIG 1 1.097 3.636 2.180 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 2.003 4.742 2.212 0.00 0.00 +0.287 C ATOM 19 C LIG 1 3.416 4.312 2.048 0.00 0.00 +0.120 A ATOM 20 N LIG 1 4.307 4.428 3.083 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 5.469 3.930 2.687 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 5.318 3.502 1.418 0.00 0.00 -0.246 N ATOM 23 C LIG 1 6.455 2.941 0.751 0.00 0.00 +0.140 C ATOM 24 C LIG 1 6.876 1.498 1.109 0.00 0.00 +0.186 C ATOM 25 C LIG 1 5.684 0.502 1.118 0.00 0.00 +0.236 C ATOM 26 N LIG 1 5.829 -0.852 1.073 0.00 0.00 -0.302 N ATOM 27 H LIG 1 4.954 -1.269 1.373 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 6.543 -1.621 0.050 0.00 0.00 +0.163 C ATOM 29 C LIG 1 5.862 -1.519 -1.341 0.00 0.00 +0.235 C ATOM 30 N LIG 1 4.585 -1.920 -1.598 0.00 0.00 -0.297 N ATOM 31 H LIG 1 4.386 -1.791 -2.584 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.397 -1.817 -0.740 0.00 0.00 +0.213 C ATOM 33 C LIG 1 2.122 -1.803 -1.575 0.00 0.00 -0.016 A ATOM 34 C LIG 1 1.140 -0.827 -1.339 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -0.074 -0.860 -2.029 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -0.327 -1.879 -2.944 0.00 0.00 +0.121 A ATOM 37 O LIG 1 -1.550 -1.886 -3.566 0.00 0.00 -0.486 OA ATOM 38 C LIG 1 -2.324 -3.062 -3.246 0.00 0.00 +0.287 C ATOM 39 C LIG 1 -2.875 -3.049 -1.863 0.00 0.00 +0.120 A ATOM 40 N LIG 1 -2.153 -3.572 -0.824 0.00 0.00 -0.131 NA ATOM 41 N LIG 1 -2.834 -3.369 0.295 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 -3.951 -2.683 -0.024 0.00 0.00 -0.246 N ATOM 43 C LIG 1 -4.066 -2.550 -1.376 0.00 0.00 +0.137 A ATOM 44 C LIG 1 0.653 -2.829 -3.225 0.00 0.00 +0.046 A ATOM 45 C LIG 1 1.866 -2.799 -2.534 0.00 0.00 +0.009 A ATOM 46 O LIG 1 6.511 -1.095 -2.305 0.00 0.00 -0.274 OA ATOM 47 O LIG 1 4.529 0.869 1.358 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 7.948 1.258 0.123 0.00 0.00 -0.286 N ATOM 49 C LIG 1 9.154 0.753 0.583 0.00 0.00 +0.237 C ATOM 50 O LIG 1 9.201 0.117 1.643 0.00 0.00 -0.274 OA ATOM 51 C LIG 1 7.774 2.144 -1.031 0.00 0.00 +0.111 C ATOM 52 C LIG 1 6.457 2.879 -0.779 0.00 0.00 +0.048 C ATOM 53 C LIG 1 4.066 3.769 0.957 0.00 0.00 +0.137 A ATOM 54 C LIG 1 -0.941 2.829 1.409 0.00 0.00 +0.046 A ATOM 55 C LIG 1 -1.919 2.655 0.427 0.00 0.00 +0.007 A ATOM 56 O LIG 1 -5.910 2.990 0.915 0.00 0.00 -0.274 OA ATOM 57 O LIG 1 -4.292 0.225 -0.259 0.00 0.00 -0.274 OA ATOM 58 C LIG 1 -4.831 -2.300 1.062 0.00 0.00 +0.140 C ATOM 59 C LIG 1 -5.678 -3.502 1.492 0.00 0.00 +0.048 C ATOM 60 C LIG 1 -6.891 -3.413 0.576 0.00 0.00 +0.111 C ATOM 61 O LIG 1 -8.511 -0.270 1.033 0.00 0.00 -0.274 OA ENDROOT BRANCH 32 62 ATOM 62 C LIG 1 3.296 -2.948 0.302 0.00 0.00 +0.332 C ATOM 63 O LIG 1 3.371 -4.147 0.062 0.00 0.00 -0.248 OA BRANCH 62 64 ATOM 64 O LIG 1 3.151 -2.411 1.551 0.00 0.00 -0.466 OA ATOM 65 C LIG 1 2.983 -3.375 2.592 0.00 0.00 +0.280 C ENDBRANCH 62 64 ENDBRANCH 32 62 BRANCH 11 66 ATOM 66 C LIG 1 -4.613 4.185 -3.146 0.00 0.00 +0.085 C ATOM 67 N LIG 1 -5.163 4.242 -4.168 0.00 0.00 -0.195 NA ENDBRANCH 11 66 BRANCH 1 68 ATOM 68 C LIG 1 -9.635 -2.228 0.142 0.00 0.00 +0.164 C BRANCH 68 69 ATOM 69 C LIG 1 -10.178 -1.787 -1.255 0.00 0.00 -0.011 C ATOM 70 C LIG 1 -9.084 -1.974 -2.327 0.00 0.00 +0.013 C ATOM 71 C LIG 1 -10.652 -0.323 -1.286 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -11.374 -2.686 -1.638 0.00 0.00 +0.013 C ENDBRANCH 68 69 BRANCH 68 74 ATOM 73 C LIG 1 -10.632 -2.910 2.292 0.00 0.00 +0.230 C ATOM 74 N LIG 1 -10.624 -2.052 1.211 0.00 0.00 -0.302 N ATOM 75 H LIG 1 -10.875 -1.091 1.411 0.00 0.00 +0.150 HD ATOM 76 O LIG 1 -9.905 -3.906 2.341 0.00 0.00 -0.274 OA BRANCH 73 77 ATOM 77 C LIG 1 -11.532 -2.519 3.488 0.00 0.00 +0.137 C ATOM 78 C LIG 1 -12.669 -1.546 3.184 0.00 0.00 +0.034 C BRANCH 77 80 ATOM 79 C LIG 1 -9.903 -0.912 4.426 0.00 0.00 +0.101 C ATOM 80 N LIG 1 -10.709 -2.105 4.645 0.00 0.00 -0.309 NA ATOM 81 H LIG 1 -10.080 -2.884 4.864 0.00 0.00 +0.122 HD ENDBRANCH 77 80 ENDBRANCH 73 77 ENDBRANCH 68 74 ENDBRANCH 1 68 BRANCH 28 82 ATOM 82 C LIG 1 6.732 -3.079 0.525 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 7.227 -4.086 -0.487 0.00 0.00 -0.045 A ATOM 84 C LIG 1 6.474 -5.240 -0.757 0.00 0.00 +0.012 A ATOM 85 C LIG 1 6.923 -6.220 -1.658 0.00 0.00 -0.018 A ATOM 86 C LIG 1 8.165 -6.045 -2.305 0.00 0.00 -0.018 A ATOM 87 C LIG 1 8.620 -7.029 -3.198 0.00 0.00 +0.008 A ATOM 88 C LIG 1 7.859 -8.173 -3.446 0.00 0.00 +0.001 A ATOM 89 C LIG 1 6.634 -8.346 -2.808 0.00 0.00 +0.001 A ATOM 90 C LIG 1 8.916 -4.891 -2.036 0.00 0.00 +0.009 A ATOM 91 C LIG 1 6.168 -7.375 -1.921 0.00 0.00 +0.008 A ATOM 92 C LIG 1 8.453 -3.928 -1.135 0.00 0.00 +0.004 A ENDBRANCH 82 83 ENDBRANCH 28 82 BRANCH 49 93 ATOM 93 C LIG 1 10.467 1.051 -0.196 0.00 0.00 +0.164 C BRANCH 93 94 ATOM 94 C LIG 1 11.049 -0.150 -0.994 0.00 0.00 -0.011 C ATOM 95 C LIG 1 10.083 -0.531 -2.130 0.00 0.00 +0.013 C ATOM 96 C LIG 1 12.387 0.264 -1.646 0.00 0.00 +0.013 C ATOM 97 C LIG 1 11.313 -1.384 -0.113 0.00 0.00 +0.013 C ENDBRANCH 93 94 BRANCH 93 98 ATOM 98 N LIG 1 11.389 1.512 0.851 0.00 0.00 -0.302 N ATOM 99 H LIG 1 11.574 0.837 1.583 0.00 0.00 +0.150 HD ATOM 100 C LIG 1 11.402 2.844 1.230 0.00 0.00 +0.230 C ATOM 101 O LIG 1 10.834 3.713 0.566 0.00 0.00 -0.274 OA BRANCH 100 102 ATOM 102 C LIG 1 12.247 3.158 2.496 0.00 0.00 +0.137 C ATOM 103 C LIG 1 11.799 2.356 3.719 0.00 0.00 +0.034 C BRANCH 102 104 ATOM 104 N LIG 1 12.298 4.622 2.735 0.00 0.00 -0.309 NA ATOM 105 H LIG 1 12.387 5.068 1.817 0.00 0.00 +0.122 HD ATOM 106 C LIG 1 11.103 5.164 3.373 0.00 0.00 +0.101 C ENDBRANCH 102 104 ENDBRANCH 100 102 ENDBRANCH 93 98 ENDBRANCH 49 93 BRANCH 7 107 ATOM 107 C LIG 1 -7.431 2.464 -2.052 0.00 0.00 +0.067 C BRANCH 107 108 ATOM 108 C LIG 1 -8.327 3.483 -1.385 0.00 0.00 -0.045 A ATOM 109 C LIG 1 -8.991 3.204 -0.184 0.00 0.00 +0.012 A ATOM 110 C LIG 1 -9.822 4.155 0.436 0.00 0.00 -0.018 A ATOM 111 C LIG 1 -10.007 5.414 -0.174 0.00 0.00 -0.018 A ATOM 112 C LIG 1 -10.836 6.362 0.447 0.00 0.00 +0.008 A ATOM 113 C LIG 1 -11.469 6.071 1.657 0.00 0.00 +0.001 A ATOM 114 C LIG 1 -11.286 4.829 2.258 0.00 0.00 +0.001 A ATOM 115 C LIG 1 -9.352 5.689 -1.384 0.00 0.00 +0.009 A ATOM 116 C LIG 1 -10.466 3.877 1.652 0.00 0.00 +0.008 A ATOM 117 C LIG 1 -8.523 4.735 -1.982 0.00 0.00 +0.004 A ENDBRANCH 107 108 ENDBRANCH 7 107 TORSDOF 17