REMARK Name = BDB036609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.300 3.888 1.110 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.210 3.826 2.119 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 3.752 1.867 1.982 0.00 0.00 +0.142 A ATOM 4 C LIG 1 4.290 1.296 0.795 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.592 1.416 -0.417 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.380 2.100 -0.379 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.826 2.657 0.756 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.608 3.227 0.295 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.446 3.029 -1.015 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.560 2.327 -1.438 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.522 2.548 1.974 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 4.036 2.209 4.335 0.00 0.00 +0.277 C ATOM 13 O LIG 1 4.536 1.703 3.104 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 5.513 0.581 0.902 0.00 0.00 -0.297 N ATOM 15 H LIG 1 6.036 0.895 1.722 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 6.067 -0.332 0.075 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.352 -1.146 -0.765 0.00 0.00 -0.264 N ATOM 18 H LIG 1 4.347 -1.189 -0.873 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.110 -1.992 -1.485 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 7.343 -1.745 -1.039 0.00 0.00 +0.068 A ATOM 21 C LIG 1 7.377 -0.736 -0.059 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 8.598 -2.489 -1.562 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.369 -3.382 -0.624 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.553 -3.986 -1.728 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 -1.845 4.325 0.628 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.540 4.695 1.847 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.698 5.282 -0.447 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.580 2.819 0.059 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.502 1.674 0.863 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -3.015 0.452 0.409 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -3.675 0.366 -0.824 0.00 0.00 -0.036 A ATOM 32 C LIG 1 -3.796 1.530 -1.595 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.239 2.744 -1.168 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -4.266 -0.940 -1.330 0.00 0.00 +0.033 C ATOM 35 C LIG 1 -5.364 -1.486 -0.388 0.00 0.00 +0.092 C ATOM 36 N LIG 1 -5.936 -2.736 -0.915 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -4.905 -3.773 -1.047 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -3.808 -3.321 -2.013 0.00 0.00 +0.016 C ATOM 39 C LIG 1 -3.180 -2.002 -1.566 0.00 0.00 +0.010 C BRANCH 36 40 ATOM 40 C LIG 1 -7.099 -3.201 -0.111 0.00 0.00 +0.198 C BRANCH 40 41 ATOM 41 C LIG 1 -6.941 -3.602 1.370 0.00 0.00 +0.402 C ATOM 42 F LIG 1 -6.086 -4.638 1.525 0.00 0.00 -0.169 F ATOM 43 F LIG 1 -6.490 -2.576 2.126 0.00 0.00 -0.169 F ATOM 44 F LIG 1 -8.133 -3.986 1.884 0.00 0.00 -0.169 F ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 31 34 BRANCH 29 45 ATOM 45 O LIG 1 -1.873 1.709 2.083 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -2.822 1.572 3.146 0.00 0.00 +0.277 C ENDBRANCH 29 45 BRANCH 33 47 ATOM 47 O LIG 1 -3.471 3.856 -1.929 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 -2.671 3.852 -3.114 0.00 0.00 +0.277 C ENDBRANCH 33 47 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 12