REMARK Name = BDB036681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 1.008 -1.291 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.094 -0.045 -0.448 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.749 -0.037 0.908 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.980 1.032 1.363 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.523 2.073 0.575 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.220 2.875 1.485 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.167 2.381 2.728 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.566 1.214 2.643 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.875 2.069 -0.788 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.660 1.942 -3.492 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.031 0.887 -2.612 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.892 -1.064 -1.033 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.866 -0.965 -2.051 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.778 -1.906 -0.453 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.348 -2.912 -1.196 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.170 -3.135 -2.167 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.219 -3.677 -0.517 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.223 -3.122 0.695 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.348 -2.023 0.795 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.095 -3.655 1.861 0.00 0.00 +0.043 C ATOM 21 C LIG 1 7.022 -2.709 2.587 0.00 0.00 -0.005 C ATOM 22 C LIG 1 7.198 -2.826 4.062 0.00 0.00 +0.008 C ATOM 23 C LIG 1 7.589 -3.755 1.668 0.00 0.00 +0.014 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -0.953 4.040 1.284 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -1.425 4.372 2.125 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -1.895 4.339 -0.071 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -0.988 4.642 -1.159 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -2.893 5.316 0.316 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -2.756 2.814 -0.382 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -2.733 2.212 -1.644 0.00 0.00 +0.151 A ATOM 31 C LIG 1 -3.351 0.974 -1.850 0.00 0.00 +0.058 A ATOM 32 C LIG 1 -4.046 0.342 -0.815 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.104 0.978 0.437 0.00 0.00 +0.058 A ATOM 34 C LIG 1 -3.463 2.203 0.668 0.00 0.00 +0.151 A BRANCH 32 35 ATOM 35 C LIG 1 -4.706 -0.955 -1.020 0.00 0.00 +0.093 A ATOM 36 N LIG 1 -5.456 -1.518 -0.056 0.00 0.00 -0.171 NA ATOM 37 N LIG 1 -5.888 -2.674 -0.587 0.00 0.00 -0.274 N ATOM 38 C LIG 1 -6.729 -3.543 0.199 0.00 0.00 +0.172 C ATOM 39 C LIG 1 -5.452 -2.886 -1.857 0.00 0.00 +0.108 A ATOM 40 C LIG 1 -4.680 -1.793 -2.171 0.00 0.00 +0.049 A ENDBRANCH 32 35 BRANCH 30 41 ATOM 41 O LIG 1 -2.061 2.741 -2.712 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.934 3.553 -3.502 0.00 0.00 +0.277 C ENDBRANCH 30 41 BRANCH 34 43 ATOM 43 O LIG 1 -3.492 2.855 1.873 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -4.014 2.154 2.998 0.00 0.00 +0.277 C ENDBRANCH 34 43 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 10