REMARK Name = BDB050900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.541 0.611 -1.557 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.145 0.618 -0.621 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.170 -0.004 -2.569 0.00 0.00 +0.232 C ATOM 4 O LIG 1 0.148 0.101 -3.751 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.333 -0.887 -2.081 0.00 0.00 +0.167 C BRANCH 5 6 ATOM 6 N LIG 1 -2.174 -0.200 -1.044 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 -2.225 0.805 -1.229 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 -1.917 -0.626 0.552 0.00 0.00 +0.030 S ATOM 9 O LIG 1 -0.719 0.090 0.945 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 -1.981 -2.066 0.634 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.322 0.114 1.377 0.00 0.00 +0.189 C BRANCH 11 12 ATOM 12 C LIG 1 -4.667 -0.369 0.852 0.00 0.00 +0.059 C BRANCH 12 13 ATOM 13 C LIG 1 -5.193 -1.591 1.562 0.00 0.00 -0.046 A ATOM 14 C LIG 1 -5.035 -2.870 1.008 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.536 -3.993 1.667 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.201 -3.850 2.884 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.349 -2.588 3.451 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.849 -1.464 2.791 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 19 ATOM 19 C LIG 1 -2.240 -1.356 -3.239 0.00 0.00 +0.084 C BRANCH 19 20 ATOM 20 C LIG 1 -3.232 -0.328 -3.679 0.00 0.00 +0.037 A ATOM 21 N LIG 1 -4.564 -0.387 -3.355 0.00 0.00 -0.348 N ATOM 22 H LIG 1 -5.017 -1.099 -2.800 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -5.161 0.726 -3.856 0.00 0.00 +0.196 A ATOM 24 N LIG 1 -4.302 1.477 -4.506 0.00 0.00 -0.244 NA ATOM 25 C LIG 1 -3.100 0.826 -4.423 0.00 0.00 +0.133 A ENDBRANCH 19 20 ENDBRANCH 5 19 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 1.715 1.446 -1.801 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 2.867 1.271 -0.746 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 O LIG 1 3.493 2.521 -0.423 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 2.957 2.914 0.297 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 2.482 0.554 0.570 0.00 0.00 +0.167 C BRANCH 30 31 ATOM 31 O LIG 1 1.606 1.425 1.312 0.00 0.00 -0.388 OA ATOM 32 H LIG 1 0.763 0.936 1.425 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 3.675 0.252 1.469 0.00 0.00 +0.218 C BRANCH 33 34 ATOM 34 S LIG 1 4.771 -0.957 0.738 0.00 0.00 +0.032 S ATOM 35 O LIG 1 4.001 -1.858 -0.094 0.00 0.00 -0.158 OA ATOM 36 O LIG 1 5.950 -0.288 0.241 0.00 0.00 -0.158 OA BRANCH 34 37 ATOM 37 N LIG 1 5.288 -1.818 2.107 0.00 0.00 -0.194 NA ATOM 38 H LIG 1 6.101 -1.339 2.494 0.00 0.00 +0.148 HD BRANCH 37 39 ATOM 39 C LIG 1 5.588 -3.252 1.860 0.00 0.00 +0.105 C BRANCH 39 40 ATOM 40 C LIG 1 6.037 -3.896 3.177 0.00 0.00 +0.017 C BRANCH 40 42 ATOM 41 C LIG 1 7.291 -5.876 2.174 0.00 0.00 +0.004 C ATOM 42 C LIG 1 6.171 -5.417 3.092 0.00 0.00 -0.002 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 43 ATOM 43 C LIG 1 1.348 2.899 -2.189 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 0.585 3.753 -1.151 0.00 0.00 -0.009 C ATOM 45 C LIG 1 -0.888 3.318 -0.996 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.848 4.456 -0.638 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.172 5.514 0.220 0.00 0.00 +0.000 C ATOM 48 C LIG 1 0.016 6.149 -0.501 0.00 0.00 +0.000 C ATOM 49 C LIG 1 0.654 5.235 -1.550 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 21