REMARK Name = BDB044383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 -0.231 -1.961 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.813 0.889 -1.672 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.648 1.313 -2.586 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.639 0.496 -1.057 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.456 0.645 0.154 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.896 1.513 -0.898 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.604 0.461 0.015 0.00 0.00 +0.144 C BRANCH 7 8 ATOM 8 O LIG 1 4.444 1.128 0.963 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 3.847 1.546 1.610 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.422 -0.565 -0.791 0.00 0.00 +0.102 C BRANCH 10 11 ATOM 11 S LIG 1 4.708 -2.156 0.085 0.00 0.00 -0.155 S BRANCH 11 12 ATOM 12 C LIG 1 5.907 -1.652 1.381 0.00 0.00 +0.047 C ATOM 13 C LIG 1 6.199 -2.862 2.275 0.00 0.00 +0.014 C ATOM 14 C LIG 1 7.106 -2.487 3.452 0.00 0.00 +0.001 C ATOM 15 C LIG 1 8.086 -1.357 3.134 0.00 0.00 +0.000 C ATOM 16 C LIG 1 8.440 -1.320 1.654 0.00 0.00 +0.001 C ATOM 17 C LIG 1 7.205 -1.089 0.776 0.00 0.00 +0.014 C ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.834 2.281 -1.865 0.00 0.00 +0.028 C BRANCH 18 20 ATOM 19 C LIG 1 6.227 2.857 -1.223 0.00 0.00 +0.007 C ATOM 20 C LIG 1 4.766 3.310 -1.186 0.00 0.00 -0.015 C ATOM 21 C LIG 1 4.653 4.673 -1.879 0.00 0.00 +0.007 C ENDBRANCH 18 20 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -1.702 -0.172 -1.291 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -2.039 0.756 -1.069 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.159 -1.219 -0.519 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -1.619 -2.325 -0.494 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.391 -0.881 0.340 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -4.118 -2.123 0.572 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.609 -2.887 1.001 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -5.072 -2.545 -0.302 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -5.574 -1.859 -1.179 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -5.344 -3.844 -0.049 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -6.326 -4.564 -0.837 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -5.909 -4.648 -2.309 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -7.723 -3.957 -0.669 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -6.334 -5.982 -0.247 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -2.925 -0.232 1.653 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -4.068 0.451 2.385 0.00 0.00 -0.037 A ATOM 38 C LIG 1 -4.482 1.783 2.095 0.00 0.00 -0.015 A ATOM 39 C LIG 1 -5.604 2.312 2.784 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -6.050 3.616 2.511 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.403 4.416 1.572 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.298 3.922 0.894 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -6.274 1.531 3.737 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -5.855 0.235 4.022 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -3.843 2.625 1.153 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -4.763 -0.302 3.350 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 47 ATOM 47 C LIG 1 -0.504 0.265 -3.405 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -0.746 1.730 -3.525 0.00 0.00 +0.061 A ATOM 49 N LIG 1 0.297 2.614 -3.368 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 -0.229 3.807 -3.533 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -1.565 3.732 -3.804 0.00 0.00 -0.351 N ATOM 52 H LIG 1 -2.180 4.516 -3.980 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.913 2.409 -3.794 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18