REMARK Name = BDB036623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.353 -1.047 4.558 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.852 -1.880 4.869 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.590 1.420 1.758 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.178 0.535 0.818 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.867 -0.831 0.863 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.974 -1.246 1.848 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.365 -0.413 2.770 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.541 -1.297 3.520 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.693 -2.565 3.120 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.576 -2.526 2.060 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.695 0.956 2.737 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.253 3.700 2.383 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.991 2.735 1.637 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.058 1.085 -0.152 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.342 2.021 0.137 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.413 0.592 -1.360 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.492 1.117 -2.026 0.00 0.00 -0.264 N ATOM 18 H LIG 1 6.103 1.861 -1.715 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 5.737 0.545 -3.218 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 4.768 -0.365 -3.320 0.00 0.00 +0.068 A ATOM 21 C LIG 1 3.910 -0.373 -2.203 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 4.617 -1.276 -4.566 0.00 0.00 +0.040 C ATOM 23 C LIG 1 4.188 -2.713 -4.418 0.00 0.00 +0.010 C ATOM 24 C LIG 1 5.613 -2.392 -4.764 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.359 0.295 4.625 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.531 1.421 5.005 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.492 -0.067 5.453 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.973 0.502 2.970 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.881 1.733 2.313 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.260 1.847 0.971 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -2.787 0.750 0.282 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -2.925 -0.469 0.968 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -2.531 -0.606 2.306 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.159 0.875 -1.186 0.00 0.00 +0.175 C ATOM 35 O LIG 1 -2.195 0.095 -1.904 0.00 0.00 -0.362 OA ATOM 36 C LIG 1 -2.704 -0.631 -3.027 0.00 0.00 +0.088 C ATOM 37 C LIG 1 -1.583 -1.596 -3.445 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -2.949 0.325 -4.206 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -3.960 -1.457 -2.648 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.823 -0.891 -1.656 0.00 0.00 -0.374 OA ATOM 41 C LIG 1 -4.631 0.507 -1.466 0.00 0.00 +0.196 C ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -1.363 2.860 2.890 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.389 3.597 3.561 0.00 0.00 +0.277 C ENDBRANCH 29 42 BRANCH 33 44 ATOM 44 O LIG 1 -2.654 -1.771 3.017 0.00 0.00 -0.493 OA ATOM 45 C LIG 1 -3.125 -2.927 2.332 0.00 0.00 +0.277 C ENDBRANCH 33 44 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10