REMARK Name = BDB028629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.194 -2.581 1.350 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.778 -3.377 1.099 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.358 -2.156 0.323 0.00 0.00 +0.188 A ATOM 4 C LIG 1 0.553 -1.066 0.254 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.054 -1.150 -1.035 0.00 0.00 +0.169 A ATOM 6 C LIG 1 1.985 -0.270 -1.586 0.00 0.00 +0.055 A ATOM 7 C LIG 1 2.451 0.767 -0.759 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.975 0.875 0.557 0.00 0.00 +0.006 A ATOM 9 O LIG 1 0.505 -2.216 -1.669 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.036 -0.033 1.076 0.00 0.00 +0.015 A ATOM 11 N LIG 1 -0.369 -2.860 -0.815 0.00 0.00 -0.061 NA BRANCH 7 12 ATOM 12 C LIG 1 3.460 1.761 -1.288 0.00 0.00 +0.178 C BRANCH 12 13 ATOM 13 N LIG 1 4.744 1.131 -1.566 0.00 0.00 -0.267 N ATOM 14 N LIG 1 5.099 0.850 -2.838 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 6.312 0.308 -2.714 0.00 0.00 +0.134 A ATOM 16 C LIG 1 6.742 0.252 -1.376 0.00 0.00 +0.041 A ATOM 17 C LIG 1 5.708 0.799 -0.654 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 S LIG 1 -2.016 -1.551 2.387 0.00 0.00 +0.081 S ATOM 19 O LIG 1 -3.143 -2.297 2.910 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -1.039 -1.004 3.305 0.00 0.00 -0.150 OA BRANCH 18 22 ATOM 21 C LIG 1 -3.433 -0.646 0.208 0.00 0.00 +0.150 A ATOM 22 C LIG 1 -2.683 -0.276 1.343 0.00 0.00 +0.191 A ATOM 23 C LIG 1 -2.477 1.078 1.630 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -2.964 2.062 0.766 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -3.700 1.701 -0.358 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -3.941 0.354 -0.631 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 27 C LIG 1 -4.142 -2.383 -1.277 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -3.639 -1.984 -0.007 0.00 0.00 -0.493 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 -1.745 1.516 2.698 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -2.595 1.769 3.820 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 7