REMARK Name = BDB007734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.114 1.375 2.137 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.409 0.916 0.949 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.209 0.508 0.257 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.562 1.552 3.145 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.695 2.072 1.127 0.00 0.00 +0.119 A ATOM 6 N LIG 1 -4.318 2.065 2.323 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 -3.576 1.850 3.431 0.00 0.00 +0.113 A ATOM 8 C LIG 1 -2.217 1.619 3.410 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -1.581 1.614 2.173 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -2.325 1.860 1.018 0.00 0.00 +0.056 A BRANCH 5 11 ATOM 11 N LIG 1 -4.412 2.345 -0.045 0.00 0.00 -0.328 N ATOM 12 H LIG 1 -4.221 1.633 -0.749 0.00 0.00 +0.147 HD BRANCH 11 13 ATOM 13 C LIG 1 -5.864 2.500 0.102 0.00 0.00 +0.120 C BRANCH 13 14 ATOM 14 C LIG 1 -6.576 1.151 0.319 0.00 0.00 +0.127 C BRANCH 14 16 ATOM 15 C LIG 1 -5.553 -1.071 -0.153 0.00 0.00 +0.131 C ATOM 16 N LIG 1 -6.141 0.157 -0.711 0.00 0.00 -0.183 NA BRANCH 16 17 ATOM 17 S LIG 1 -7.078 0.021 -2.110 0.00 0.00 +0.029 S ATOM 18 O LIG 1 -6.352 -0.806 -3.049 0.00 0.00 -0.158 OA ATOM 19 O LIG 1 -7.531 1.346 -2.471 0.00 0.00 -0.158 OA ATOM 20 C LIG 1 -8.491 -0.908 -1.546 0.00 0.00 +0.215 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 21 ATOM 21 C LIG 1 1.795 0.480 0.866 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 2.224 0.322 -0.595 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 1.418 -0.707 -1.202 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 1.888 -1.538 -0.981 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 3.715 -0.038 -0.771 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 3.983 -1.430 -0.339 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 4.815 -2.160 -1.320 0.00 0.00 +0.120 C ATOM 28 C LIG 1 6.274 -1.764 -1.335 0.00 0.00 -0.030 A ATOM 29 C LIG 1 6.883 -1.221 -0.191 0.00 0.00 -0.042 A ATOM 30 C LIG 1 8.247 -0.901 -0.215 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.006 -1.137 -1.361 0.00 0.00 +0.000 A ATOM 32 C LIG 1 8.409 -1.691 -2.491 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.065 -0.927 1.041 0.00 0.00 +0.051 C ATOM 34 C LIG 1 7.051 -2.007 -2.478 0.00 0.00 +0.005 A ATOM 35 C LIG 1 4.641 -1.509 0.981 0.00 0.00 +0.089 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 11