REMARK Name = BDB036582 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.208 -1.645 -0.922 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -3.591 -0.524 -0.134 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.856 0.669 -0.211 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.767 0.681 -1.079 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.371 -0.387 -1.859 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.232 0.103 -2.554 0.00 0.00 +0.188 A ATOM 7 N LIG 1 0.032 1.369 -2.218 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.927 1.728 -1.290 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -2.100 -1.588 -1.786 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.757 -3.870 -1.611 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -3.993 -2.765 -0.747 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -4.749 -0.653 0.679 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -4.928 -1.638 0.887 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -5.533 0.293 1.241 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -5.706 1.553 0.729 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -5.302 1.937 -0.116 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -6.545 2.324 1.445 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -6.964 1.500 2.406 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -6.382 0.222 2.322 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -7.975 1.925 3.502 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -9.240 2.638 3.097 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -9.306 1.224 3.593 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.514 -0.645 -3.454 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.376 -1.649 -3.502 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 2.025 -0.185 -4.020 0.00 0.00 +0.081 S ATOM 26 O LIG 1 1.841 1.036 -4.775 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 2.574 -1.365 -4.663 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 2.982 0.094 -2.559 0.00 0.00 +0.191 A ATOM 29 C LIG 1 2.993 -0.885 -1.555 0.00 0.00 +0.151 A ATOM 30 C LIG 1 3.696 -0.668 -0.364 0.00 0.00 +0.054 A ATOM 31 C LIG 1 4.448 0.500 -0.178 0.00 0.00 -0.012 A ATOM 32 C LIG 1 4.479 1.445 -1.214 0.00 0.00 +0.054 A ATOM 33 C LIG 1 3.738 1.255 -2.388 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 5.256 0.736 1.082 0.00 0.00 +0.148 C ATOM 35 O LIG 1 4.683 0.027 2.184 0.00 0.00 -0.372 OA ATOM 36 C LIG 1 5.238 0.422 3.440 0.00 0.00 +0.160 C ATOM 37 C LIG 1 6.735 0.725 3.375 0.00 0.00 +0.028 C ATOM 38 C LIG 1 7.396 -0.028 2.232 0.00 0.00 +0.005 C ATOM 39 C LIG 1 6.716 0.292 0.899 0.00 0.00 +0.036 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 2.270 -2.043 -1.702 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 3.131 -3.184 -1.765 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 3.885 2.175 -3.389 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 3.168 3.377 -3.099 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10