REMARK Name = BDB032680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.404 -0.351 -2.801 0.00 0.00 +0.048 S ATOM 2 O LIG 1 -1.224 0.706 -3.352 0.00 0.00 -0.155 OA ATOM 3 O LIG 1 0.806 -0.775 -3.475 0.00 0.00 -0.155 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 0.043 0.100 -1.099 0.00 0.00 +0.154 C ATOM 5 C LIG 1 0.758 1.462 -1.116 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.699 1.615 0.069 0.00 0.00 +0.113 C ATOM 7 N LIG 1 2.713 0.571 0.073 0.00 0.00 -0.267 N ATOM 8 C LIG 1 3.974 0.858 0.572 0.00 0.00 +0.403 C ATOM 9 O LIG 1 4.271 1.931 1.080 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 2.369 -0.729 -0.496 0.00 0.00 +0.113 C ATOM 11 C LIG 1 0.870 -0.998 -0.415 0.00 0.00 +0.047 C BRANCH 8 12 ATOM 12 O LIG 1 4.829 -0.187 0.423 0.00 0.00 -0.445 OA BRANCH 12 13 ATOM 13 C LIG 1 6.206 -0.097 0.868 0.00 0.00 +0.107 C ATOM 14 C LIG 1 6.291 0.102 2.385 0.00 0.00 +0.055 C ATOM 15 C LIG 1 6.815 -1.464 0.519 0.00 0.00 +0.055 C ATOM 16 C LIG 1 6.971 0.988 0.102 0.00 0.00 +0.055 C ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 1 4 BRANCH 1 17 ATOM 17 N LIG 1 -1.345 -1.730 -2.670 0.00 0.00 -0.197 N ATOM 18 H LIG 1 -0.776 -2.560 -2.515 0.00 0.00 +0.175 HD BRANCH 17 21 ATOM 19 C LIG 1 -4.322 -1.242 -0.358 0.00 0.00 +0.137 A ATOM 20 S LIG 1 -3.882 -0.785 -1.962 0.00 0.00 -0.029 S ATOM 21 C LIG 1 -2.423 -1.622 -1.712 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -2.326 -2.251 -0.567 0.00 0.00 -0.124 NA ATOM 23 N LIG 1 -3.434 -2.028 0.227 0.00 0.00 -0.139 NA BRANCH 19 25 ATOM 24 C LIG 1 -6.052 0.479 0.301 0.00 0.00 +0.130 A ATOM 25 C LIG 1 -5.614 -0.860 0.221 0.00 0.00 +0.051 A ATOM 26 C LIG 1 -6.431 -1.882 0.738 0.00 0.00 +0.014 A ATOM 27 C LIG 1 -7.674 -1.590 1.297 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -8.111 -0.272 1.355 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -7.304 0.759 0.865 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 -5.650 2.784 -0.196 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -5.187 1.440 -0.158 0.00 0.00 -0.494 OA ENDBRANCH 24 31 ENDBRANCH 19 25 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 7