REMARK Name = BDB026577 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.861 1.457 0.565 0.00 0.00 -0.368 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.859 1.516 -0.456 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 -0.623 0.177 -1.161 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 0.252 -0.631 -0.371 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 0.600 -1.855 -1.020 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 1.885 -1.695 -1.834 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 2.118 -2.883 -2.586 0.00 0.00 -0.374 OA BRANCH 7 8 ATOM 8 C LIG 1 3.175 -2.756 -3.543 0.00 0.00 +0.201 C BRANCH 8 9 ATOM 9 C LIG 1 4.569 -2.793 -2.910 0.00 0.00 +0.257 C BRANCH 9 10 ATOM 10 O LIG 1 4.914 -1.483 -2.446 0.00 0.00 -0.490 OA BRANCH 10 19 ATOM 11 C LIG 1 12.014 -0.120 0.092 0.00 0.00 +0.112 A ATOM 12 N LIG 1 11.959 -1.479 -0.202 0.00 0.00 -0.220 NA ATOM 13 C LIG 1 10.731 -1.659 -0.599 0.00 0.00 +0.179 A ATOM 14 S LIG 1 9.831 -3.035 -1.151 0.00 0.00 -0.049 S ATOM 15 C LIG 1 8.410 -1.954 -1.375 0.00 0.00 +0.043 A ATOM 16 C LIG 1 8.682 -0.625 -1.019 0.00 0.00 +0.063 A ATOM 17 C LIG 1 7.746 0.384 -1.115 0.00 0.00 +0.031 A ATOM 18 C LIG 1 6.484 0.024 -1.595 0.00 0.00 +0.048 A ATOM 19 C LIG 1 6.187 -1.305 -1.969 0.00 0.00 +0.122 A ATOM 20 C LIG 1 7.157 -2.307 -1.848 0.00 0.00 +0.062 A ATOM 21 N LIG 1 9.997 -0.513 -0.589 0.00 0.00 -0.293 N ATOM 22 C LIG 1 10.792 0.498 -0.146 0.00 0.00 +0.123 A BRANCH 11 31 ATOM 23 C LIG 1 13.461 1.683 1.245 0.00 0.00 +0.132 A ATOM 24 N LIG 1 14.830 1.722 1.482 0.00 0.00 -0.287 N ATOM 25 C LIG 1 15.378 0.588 0.891 0.00 0.00 +0.141 A ATOM 26 C LIG 1 16.790 0.411 0.980 0.00 0.00 +0.065 A ATOM 27 C LIG 1 17.545 1.310 1.646 0.00 0.00 +0.057 A ATOM 28 C LIG 1 16.928 2.472 2.287 0.00 0.00 +0.037 A ATOM 29 N LIG 1 14.456 -0.166 0.341 0.00 0.00 -0.224 NA ATOM 30 C LIG 1 15.599 2.650 2.190 0.00 0.00 +0.096 A ATOM 31 C LIG 1 13.261 0.480 0.577 0.00 0.00 +0.131 A BRANCH 23 33 ATOM 32 C LIG 1 12.602 3.927 0.991 0.00 0.00 +0.127 C ATOM 33 N LIG 1 12.608 2.654 1.710 0.00 0.00 -0.331 N ATOM 34 H LIG 1 11.645 2.338 1.833 0.00 0.00 +0.147 HD ENDBRANCH 23 33 BRANCH 27 35 ATOM 35 C LIG 1 18.959 1.143 1.740 0.00 0.00 +0.099 C ATOM 36 N LIG 1 20.111 1.021 1.816 0.00 0.00 -0.191 NA ENDBRANCH 27 35 ENDBRANCH 11 31 ENDBRANCH 10 19 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 C LIG 1 -1.462 0.723 1.724 0.00 0.00 +0.255 C BRANCH 37 38 ATOM 38 C LIG 1 -2.127 -0.657 1.836 0.00 0.00 +0.239 C ATOM 39 N LIG 1 -3.263 -0.768 1.062 0.00 0.00 -0.302 N ATOM 40 H LIG 1 -3.565 0.124 0.672 0.00 0.00 +0.150 HD ATOM 41 O LIG 1 -1.681 -1.526 2.575 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 -4.306 -1.790 1.175 0.00 0.00 +0.164 C BRANCH 42 43 ATOM 43 C LIG 1 -5.198 -1.434 2.396 0.00 0.00 +0.237 C ATOM 44 N LIG 1 -6.535 -1.152 2.189 0.00 0.00 -0.286 N ATOM 45 C LIG 1 -7.295 -1.141 0.933 0.00 0.00 +0.164 C ATOM 46 C LIG 1 -8.754 -0.908 1.370 0.00 0.00 +0.065 C ATOM 47 C LIG 1 -8.789 -1.414 2.801 0.00 0.00 +0.134 C ATOM 48 C LIG 1 -7.419 -1.006 3.336 0.00 0.00 +0.140 C ATOM 49 O LIG 1 -4.726 -1.363 3.535 0.00 0.00 -0.274 OA BRANCH 45 50 ATOM 50 C LIG 1 -6.891 -0.013 -0.042 0.00 0.00 +0.234 C ATOM 51 N LIG 1 -7.595 -0.035 -1.230 0.00 0.00 -0.310 N ATOM 52 H LIG 1 -8.377 -0.668 -1.323 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 -6.011 0.808 0.198 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 -7.572 1.092 -2.137 0.00 0.00 +0.139 C BRANCH 54 55 ATOM 55 C LIG 1 -8.820 1.917 -1.940 0.00 0.00 -0.030 A ATOM 56 C LIG 1 -9.956 1.697 -2.732 0.00 0.00 +0.006 A ATOM 57 C LIG 1 -11.134 2.413 -2.495 0.00 0.00 +0.009 A ATOM 58 C LIG 1 -11.197 3.356 -1.462 0.00 0.00 -0.010 A ATOM 59 C LIG 1 -10.063 3.579 -0.672 0.00 0.00 +0.009 A ATOM 60 C LIG 1 -8.884 2.866 -0.909 0.00 0.00 +0.006 A BRANCH 58 61 ATOM 61 C LIG 1 -12.437 4.076 -1.188 0.00 0.00 +0.042 A ATOM 62 C LIG 1 -13.307 3.978 -0.112 0.00 0.00 +0.053 A ATOM 63 C LIG 1 -13.189 3.051 1.046 0.00 0.00 +0.067 C ATOM 64 N LIG 1 -14.408 4.820 -0.171 0.00 0.00 -0.252 NA ATOM 65 C LIG 1 -14.349 5.545 -1.266 0.00 0.00 +0.156 A ATOM 66 S LIG 1 -13.005 5.266 -2.289 0.00 0.00 -0.075 S ENDBRANCH 58 61 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 45 50 BRANCH 47 67 ATOM 67 O LIG 1 -8.937 -2.833 2.765 0.00 0.00 -0.390 OA ATOM 68 H LIG 1 -8.815 -3.161 3.676 0.00 0.00 +0.210 HD ENDBRANCH 47 67 ENDBRANCH 42 43 BRANCH 42 69 ATOM 69 C LIG 1 -3.912 -3.304 1.068 0.00 0.00 -0.011 C ATOM 70 C LIG 1 -3.589 -3.981 2.412 0.00 0.00 +0.013 C ATOM 71 C LIG 1 -5.119 -4.081 0.477 0.00 0.00 +0.013 C ATOM 72 C LIG 1 -2.734 -3.505 0.096 0.00 0.00 +0.013 C ENDBRANCH 42 69 ENDBRANCH 39 42 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 23