REMARK Name = BDB054197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.848 1.141 1.656 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -1.666 -0.078 1.156 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -1.686 -1.224 2.193 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -0.345 -1.887 2.530 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.652 -0.899 3.134 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.838 -1.557 3.841 0.00 0.00 +0.025 C ATOM 7 C LIG 1 2.922 -1.638 2.778 0.00 0.00 +0.034 C ATOM 8 C LIG 1 2.683 -0.400 1.907 0.00 0.00 +0.162 C ATOM 9 N LIG 1 1.268 -0.093 2.093 0.00 0.00 -0.285 N ATOM 10 C LIG 1 0.682 0.983 1.469 0.00 0.00 +0.237 C ATOM 11 O LIG 1 1.339 1.757 0.766 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.353 3.561 1.631 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -1.250 2.363 0.950 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.910 2.430 -0.002 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.337 3.643 2.859 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.486 4.799 0.713 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -2.192 5.890 1.421 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -1.807 5.928 2.370 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.624 5.628 1.520 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -0.085 6.412 -0.687 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.076 5.254 0.302 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 3.053 -0.763 0.455 0.00 0.00 +0.234 C ATOM 23 N LIG 1 4.393 -0.596 0.175 0.00 0.00 -0.303 N ATOM 24 H LIG 1 4.967 -0.047 0.800 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.255 -1.243 -0.346 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.939 -0.878 -1.143 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.340 -2.341 -1.317 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.454 -2.870 -2.615 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.835 -4.197 -2.818 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.112 -5.018 -1.727 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.011 -4.511 -0.434 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.631 -3.183 -0.229 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 6.063 0.116 -1.422 0.00 0.00 -0.023 A ATOM 34 C LIG 1 5.749 1.357 -2.002 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.742 2.314 -2.226 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.061 2.047 -1.867 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.388 0.826 -1.280 0.00 0.00 +0.000 A ATOM 38 C LIG 1 7.396 -0.131 -1.052 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.263 -0.524 -0.272 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 -2.048 -1.707 -0.850 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 -3.483 -1.437 -0.866 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 -3.678 -0.627 -1.454 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.230 -2.584 -1.380 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 -5.713 -2.297 -1.409 0.00 0.00 -0.033 A ATOM 45 C LIG 1 -6.418 -2.272 -2.619 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -7.795 -2.020 -2.641 0.00 0.00 +0.046 A ATOM 47 C LIG 1 -8.486 -1.788 -1.451 0.00 0.00 +0.120 A ATOM 48 C LIG 1 -7.787 -1.808 -0.243 0.00 0.00 +0.046 A ATOM 49 C LIG 1 -6.413 -2.061 -0.219 0.00 0.00 +0.008 A BRANCH 47 50 ATOM 50 O LIG 1 -9.825 -1.534 -1.334 0.00 0.00 -0.495 OA ATOM 51 C LIG 1 -10.582 -1.512 -2.536 0.00 0.00 +0.277 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14