REMARK Name = BDB048461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -2.805 -0.498 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -0.016 -2.106 -0.503 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -0.978 -3.084 -0.267 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -2.349 -2.818 -0.193 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -2.752 -1.491 -0.370 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.819 -0.486 -0.617 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.277 -4.250 -0.143 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -0.648 -5.175 0.040 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.451 -0.775 -0.688 0.00 0.00 +0.036 A ATOM 10 N LIG 1 1.046 -4.122 -0.298 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.214 -0.457 -0.547 0.00 0.00 +0.034 A ATOM 12 C LIG 1 2.932 -0.969 -0.322 0.00 0.00 +0.033 A ATOM 13 C LIG 1 2.595 -2.277 -0.700 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.587 -3.088 -1.269 0.00 0.00 +0.010 A ATOM 15 C LIG 1 4.879 -2.601 -1.465 0.00 0.00 +0.002 A ATOM 16 C LIG 1 5.190 -1.289 -1.105 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 3.771 1.900 0.113 0.00 0.00 +0.241 C ATOM 18 N LIG 1 4.593 0.864 -0.227 0.00 0.00 -0.282 N ATOM 19 H LIG 1 5.579 1.081 -0.333 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 2.542 1.874 0.131 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 5.676 3.658 0.553 0.00 0.00 +0.096 C ATOM 22 C LIG 1 4.420 3.196 0.468 0.00 0.00 +0.074 C BRANCH 21 24 ATOM 23 O LIG 1 8.046 3.634 0.554 0.00 0.00 -0.246 OA ATOM 24 C LIG 1 6.995 3.069 0.307 0.00 0.00 +0.330 C BRANCH 24 25 ATOM 25 O LIG 1 6.987 1.851 -0.246 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 7.948 1.657 -0.338 0.00 0.00 +0.295 HD ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 N LIG 1 -2.243 0.869 -0.744 0.00 0.00 -0.216 N ATOM 28 H LIG 1 -1.699 1.457 -1.378 0.00 0.00 +0.174 HD BRANCH 27 29 ATOM 29 S LIG 1 -2.569 1.729 0.678 0.00 0.00 +0.072 S ATOM 30 O LIG 1 -1.776 1.207 1.768 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -2.536 3.132 0.322 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -4.277 1.329 0.985 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -4.619 0.521 2.075 0.00 0.00 +0.031 A ATOM 34 C LIG 1 -5.963 0.223 2.318 0.00 0.00 +0.034 A ATOM 35 C LIG 1 -6.952 0.747 1.472 0.00 0.00 +0.126 A ATOM 36 C LIG 1 -6.607 1.567 0.387 0.00 0.00 +0.034 A ATOM 37 C LIG 1 -5.263 1.861 0.146 0.00 0.00 +0.031 A BRANCH 35 38 ATOM 38 N LIG 1 -8.365 0.432 1.725 0.00 0.00 +0.056 N ATOM 39 O LIG 1 -9.211 0.936 0.973 0.00 0.00 -0.126 OA ATOM 40 O LIG 1 -8.626 -0.324 2.672 0.00 0.00 -0.126 OA ENDBRANCH 35 38 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 9