REMARK Name = BDB055609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.450 -0.898 -0.596 0.00 0.00 +0.163 C ATOM 2 N LIG 1 0.885 0.359 -0.106 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.220 0.840 -0.700 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.523 1.064 0.890 0.00 0.00 +0.233 C ATOM 5 O LIG 1 2.567 0.660 1.403 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 0.834 2.371 1.327 0.00 0.00 +0.166 C ATOM 7 C LIG 1 -0.201 2.051 2.420 0.00 0.00 +0.065 C ATOM 8 C LIG 1 -1.629 2.172 1.937 0.00 0.00 -0.045 A ATOM 9 C LIG 1 -2.370 3.325 2.200 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -3.704 3.421 1.789 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -4.336 2.377 1.101 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -3.582 1.244 0.808 0.00 0.00 +0.023 A ATOM 13 N LIG 1 -5.694 2.583 0.796 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -6.093 3.450 1.143 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -6.676 1.870 0.168 0.00 0.00 +0.231 C ATOM 16 O LIG 1 -7.802 2.385 0.173 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -6.374 0.537 -0.521 0.00 0.00 +0.180 C ATOM 18 N LIG 1 -7.601 -0.097 -1.071 0.00 0.00 -0.292 NA ATOM 19 C LIG 1 -8.329 -0.823 -0.004 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -7.601 -2.092 0.543 0.00 0.00 +0.100 C ATOM 21 N LIG 1 -6.520 -2.584 -0.344 0.00 0.00 -0.292 NA ATOM 22 C LIG 1 -6.964 -2.502 -1.742 0.00 0.00 +0.100 C ATOM 23 C LIG 1 -6.068 -3.940 0.011 0.00 0.00 +0.180 C ATOM 24 C LIG 1 -5.432 -3.969 1.399 0.00 0.00 +0.231 C ATOM 25 O LIG 1 -6.111 -4.303 2.379 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -4.119 -3.675 1.627 0.00 0.00 -0.284 N ATOM 27 H LIG 1 -3.893 -3.863 2.598 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 -3.060 -3.181 0.844 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -3.179 -2.637 -0.428 0.00 0.00 +0.023 A ATOM 30 C LIG 1 -2.052 -2.174 -1.123 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -0.777 -2.222 -0.548 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -0.654 -2.760 0.735 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -1.785 -3.221 1.424 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -7.294 -1.044 -2.162 0.00 0.00 +0.100 C ATOM 35 C LIG 1 -2.247 1.136 1.230 0.00 0.00 +0.005 A ATOM 36 C LIG 1 0.414 -1.749 -1.352 0.00 0.00 +0.067 C ENDROOT BRANCH 1 39 ATOM 37 N LIG 1 3.834 -0.996 -1.150 0.00 0.00 -0.310 N ATOM 38 H LIG 1 3.966 -1.073 -0.145 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 2.593 -0.567 -1.573 0.00 0.00 +0.234 C ATOM 40 O LIG 1 2.404 0.043 -2.623 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 5.012 -0.694 -1.926 0.00 0.00 +0.139 C BRANCH 41 45 ATOM 42 C LIG 1 8.474 -2.500 -0.085 0.00 0.00 +0.014 A ATOM 43 C LIG 1 7.674 -3.245 -0.958 0.00 0.00 +0.011 A ATOM 44 C LIG 1 6.555 -2.658 -1.558 0.00 0.00 +0.006 A ATOM 45 C LIG 1 6.231 -1.319 -1.305 0.00 0.00 -0.030 A ATOM 46 C LIG 1 7.020 -0.584 -0.410 0.00 0.00 +0.006 A ATOM 47 C LIG 1 8.131 -1.172 0.198 0.00 0.00 +0.011 A BRANCH 42 50 ATOM 48 N LIG 1 10.183 -2.533 1.614 0.00 0.00 -0.285 NA ATOM 49 H LIG 1 10.957 -3.094 1.975 0.00 0.00 +0.188 HD ATOM 50 C LIG 1 9.666 -3.109 0.578 0.00 0.00 +0.116 C BRANCH 50 51 ATOM 51 N LIG 1 10.227 -4.260 0.098 0.00 0.00 -0.343 N ATOM 52 H LIG 1 10.116 -4.425 -0.895 0.00 0.00 +0.144 HD ATOM 53 H LIG 1 11.180 -4.433 0.397 0.00 0.00 +0.144 HD ENDBRANCH 50 51 ENDBRANCH 42 50 ENDBRANCH 41 45 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 6 54 ATOM 54 N LIG 1 1.900 3.241 1.849 0.00 0.00 -0.182 NA ATOM 55 H LIG 1 2.790 2.815 2.116 0.00 0.00 +0.148 HD BRANCH 54 56 ATOM 56 S LIG 1 1.776 4.891 1.852 0.00 0.00 +0.034 S ATOM 57 O LIG 1 0.436 5.217 2.293 0.00 0.00 -0.158 OA ATOM 58 O LIG 1 2.925 5.381 2.582 0.00 0.00 -0.158 OA BRANCH 56 59 ATOM 59 C LIG 1 1.920 5.384 0.126 0.00 0.00 +0.220 C BRANCH 59 60 ATOM 60 C LIG 1 3.106 4.742 -0.540 0.00 0.00 -0.025 A ATOM 61 C LIG 1 2.922 3.736 -1.498 0.00 0.00 +0.005 A ATOM 62 C LIG 1 4.018 3.161 -2.141 0.00 0.00 +0.000 A ATOM 63 C LIG 1 5.310 3.580 -1.833 0.00 0.00 +0.000 A ATOM 64 C LIG 1 5.508 4.579 -0.886 0.00 0.00 +0.000 A ATOM 65 C LIG 1 4.411 5.162 -0.247 0.00 0.00 +0.005 A ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 54 56 ENDBRANCH 6 54 TORSDOF 9