REMARK Name = BDB036659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.880 0.702 -1.711 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.514 0.205 -0.542 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.363 0.890 0.672 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.570 2.035 0.660 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.918 2.538 -0.452 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.235 3.679 0.053 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.501 3.875 1.349 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.317 2.828 1.732 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.084 1.861 -1.674 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.703 0.536 -4.087 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.092 -0.049 -2.848 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.328 -0.952 -0.671 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.030 -1.502 -1.479 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.284 -1.440 0.148 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.069 -0.662 0.960 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.056 0.346 1.046 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.968 -1.357 1.681 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.788 -2.609 1.258 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.767 -2.720 0.296 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.614 -3.807 1.792 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.116 -3.693 1.853 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.476 -4.594 0.838 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.620 4.575 -0.580 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.981 5.301 0.038 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.819 4.106 -1.665 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.814 5.161 -1.660 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.144 3.765 -2.900 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.571 2.673 -0.909 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.701 1.463 -1.607 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.284 0.368 -0.953 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -3.761 0.448 0.369 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.622 1.675 1.038 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -3.031 2.784 0.418 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.378 -0.728 1.012 0.00 0.00 +0.094 A ATOM 35 N LIG 1 -3.880 -1.933 0.653 0.00 0.00 -0.149 NA ATOM 36 N LIG 1 -4.386 -3.093 1.189 0.00 0.00 -0.154 NA ATOM 37 C LIG 1 -5.393 -3.039 2.083 0.00 0.00 +0.061 A ATOM 38 C LIG 1 -5.907 -4.331 2.634 0.00 0.00 +0.067 C ATOM 39 C LIG 1 -5.937 -1.827 2.472 0.00 0.00 +0.027 A ATOM 40 C LIG 1 -5.422 -0.653 1.927 0.00 0.00 +0.032 A ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -2.261 1.408 -2.898 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.422 0.198 -3.627 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -2.892 3.998 1.041 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -2.997 4.037 2.460 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10