REMARK Name = BDB019027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 1.587 -0.131 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.065 1.629 -1.370 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.046 0.836 -1.987 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.238 2.311 0.808 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.632 -0.467 -0.805 0.00 0.00 +0.109 A ATOM 6 C LIG 1 -2.588 0.446 -0.987 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -1.619 0.581 0.011 0.00 0.00 +0.039 A ATOM 8 C LIG 1 -1.696 -0.186 1.177 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.726 -1.118 1.335 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -3.697 -1.263 0.343 0.00 0.00 +0.029 A BRANCH 5 11 ATOM 11 S LIG 1 -4.922 -0.561 -2.030 0.00 0.00 +0.072 S ATOM 12 O LIG 1 -4.894 -1.905 -2.564 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -4.794 0.597 -2.891 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 N LIG 1 -6.340 -0.414 -1.159 0.00 0.00 -0.213 N ATOM 15 H LIG 1 -6.852 -1.291 -1.044 0.00 0.00 +0.174 HD BRANCH 14 17 ATOM 16 C LIG 1 -7.618 0.356 0.763 0.00 0.00 +0.153 A ATOM 17 C LIG 1 -6.613 0.621 -0.210 0.00 0.00 +0.092 A ATOM 18 C LIG 1 -6.003 1.878 -0.253 0.00 0.00 +0.056 A ATOM 19 C LIG 1 -6.355 2.789 0.722 0.00 0.00 +0.072 A ATOM 20 N LIG 1 -5.899 4.095 0.938 0.00 0.00 -0.295 N ATOM 21 C LIG 1 -6.550 4.630 2.073 0.00 0.00 +0.330 A ATOM 22 N LIG 1 -7.423 3.620 2.534 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -8.301 3.729 3.664 0.00 0.00 +0.154 C ATOM 24 O LIG 1 -6.394 5.739 2.556 0.00 0.00 -0.246 OA ATOM 25 C LIG 1 -4.895 4.771 0.163 0.00 0.00 +0.154 C ATOM 26 C LIG 1 -7.298 2.495 1.711 0.00 0.00 +0.073 A ATOM 27 C LIG 1 -7.942 1.280 1.766 0.00 0.00 +0.076 A BRANCH 16 28 ATOM 28 O LIG 1 -8.232 -0.886 0.728 0.00 0.00 -0.454 OA BRANCH 28 31 ATOM 29 C LIG 1 -11.777 -0.029 0.030 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -10.384 0.075 0.044 0.00 0.00 +0.092 A ATOM 31 C LIG 1 -9.610 -0.915 0.653 0.00 0.00 +0.135 A ATOM 32 C LIG 1 -10.231 -2.043 1.189 0.00 0.00 +0.092 A ATOM 33 C LIG 1 -11.623 -2.170 1.159 0.00 0.00 +0.127 A ATOM 34 C LIG 1 -12.394 -1.159 0.577 0.00 0.00 +0.091 A BRANCH 33 35 ATOM 35 O LIG 1 -12.094 -3.330 1.713 0.00 0.00 -0.492 OA BRANCH 35 36 ATOM 36 C LIG 1 -13.498 -3.469 1.930 0.00 0.00 +0.229 C BRANCH 36 37 ATOM 37 C LIG 1 -14.175 -4.100 0.712 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -15.677 -4.265 0.944 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 -16.437 -4.898 -0.234 0.00 0.00 +0.084 C BRANCH 39 40 ATOM 40 N LIG 1 -16.880 -4.041 -1.338 0.00 0.00 -0.308 NA ATOM 41 C LIG 1 -17.781 -2.972 -0.922 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -15.811 -3.539 -2.187 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 BRANCH 29 43 ATOM 43 O LIG 1 -12.415 1.022 -0.572 0.00 0.00 -0.492 OA BRANCH 43 44 ATOM 44 C LIG 1 -13.806 1.215 -0.307 0.00 0.00 +0.229 C BRANCH 44 46 ATOM 45 C LIG 1 -16.134 0.799 -1.176 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -14.649 0.624 -1.434 0.00 0.00 +0.038 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 28 31 ENDBRANCH 16 28 ENDBRANCH 14 17 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 47 ATOM 47 C LIG 1 1.120 2.581 -1.670 0.00 0.00 +0.132 C BRANCH 47 48 ATOM 48 C LIG 1 2.470 2.253 -1.018 0.00 0.00 +0.178 C BRANCH 48 49 ATOM 49 O LIG 1 3.034 0.994 -1.403 0.00 0.00 -0.376 OA BRANCH 49 50 ATOM 50 C LIG 1 3.289 0.856 -2.801 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 C LIG 1 4.342 -0.233 -3.041 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 3.826 -1.550 -2.811 0.00 0.00 -0.375 OA BRANCH 52 53 ATOM 53 C LIG 1 4.004 -2.010 -1.469 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 C LIG 1 5.434 -2.508 -1.217 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 O LIG 1 5.760 -2.598 0.173 0.00 0.00 -0.368 OA BRANCH 55 56 ATOM 56 C LIG 1 6.015 -1.340 0.783 0.00 0.00 +0.255 C BRANCH 56 57 ATOM 57 C LIG 1 7.194 -0.502 0.241 0.00 0.00 +0.239 C ATOM 58 N LIG 1 7.078 0.847 0.502 0.00 0.00 -0.302 N ATOM 59 H LIG 1 6.534 1.085 1.327 0.00 0.00 +0.150 HD ATOM 60 O LIG 1 8.142 -0.978 -0.374 0.00 0.00 -0.273 OA BRANCH 58 61 ATOM 61 C LIG 1 8.158 1.796 0.182 0.00 0.00 +0.164 C BRANCH 61 62 ATOM 62 C LIG 1 9.061 1.808 1.447 0.00 0.00 +0.237 C ATOM 63 N LIG 1 10.433 1.849 1.321 0.00 0.00 -0.286 N ATOM 64 C LIG 1 11.242 1.880 0.087 0.00 0.00 +0.164 C ATOM 65 C LIG 1 12.667 2.230 0.556 0.00 0.00 +0.065 C ATOM 66 C LIG 1 12.481 2.796 1.957 0.00 0.00 +0.134 C ATOM 67 C LIG 1 11.285 2.018 2.494 0.00 0.00 +0.140 C ATOM 68 O LIG 1 8.536 1.778 2.567 0.00 0.00 -0.274 OA BRANCH 64 69 ATOM 69 C LIG 1 11.307 0.542 -0.668 0.00 0.00 +0.234 C ATOM 70 N LIG 1 11.162 -0.571 0.124 0.00 0.00 -0.310 N ATOM 71 H LIG 1 10.746 -0.457 1.039 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 11.617 0.500 -1.856 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 11.285 -1.910 -0.401 0.00 0.00 +0.139 C BRANCH 73 74 ATOM 74 C LIG 1 12.704 -2.397 -0.253 0.00 0.00 -0.030 A ATOM 75 C LIG 1 13.132 -3.001 0.936 0.00 0.00 +0.006 A ATOM 76 C LIG 1 14.463 -3.400 1.087 0.00 0.00 +0.009 A ATOM 77 C LIG 1 15.390 -3.195 0.056 0.00 0.00 -0.010 A ATOM 78 C LIG 1 14.964 -2.591 -1.132 0.00 0.00 +0.009 A ATOM 79 C LIG 1 13.634 -2.191 -1.282 0.00 0.00 +0.006 A BRANCH 77 80 ATOM 80 C LIG 1 16.784 -3.580 0.237 0.00 0.00 +0.042 A ATOM 81 C LIG 1 17.756 -3.053 1.074 0.00 0.00 +0.053 A ATOM 82 C LIG 1 17.607 -1.897 2.000 0.00 0.00 +0.067 C ATOM 83 N LIG 1 18.992 -3.683 1.006 0.00 0.00 -0.252 NA ATOM 84 C LIG 1 18.940 -4.660 0.130 0.00 0.00 +0.156 A ATOM 85 S LIG 1 17.439 -4.893 -0.655 0.00 0.00 -0.075 S ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 70 73 ENDBRANCH 64 69 BRANCH 66 86 ATOM 86 O LIG 1 12.191 4.191 1.867 0.00 0.00 -0.390 OA ATOM 87 H LIG 1 11.242 4.296 1.678 0.00 0.00 +0.210 HD ENDBRANCH 66 86 ENDBRANCH 61 62 BRANCH 61 88 ATOM 88 C LIG 1 7.562 3.197 -0.195 0.00 0.00 -0.011 C ATOM 89 C LIG 1 6.621 3.031 -1.412 0.00 0.00 +0.013 C ATOM 90 C LIG 1 6.754 3.835 0.955 0.00 0.00 +0.013 C ATOM 91 C LIG 1 8.666 4.187 -0.605 0.00 0.00 +0.013 C ENDBRANCH 61 88 ENDBRANCH 58 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 2 47 TORSDOF 34