REMARK Name = BDB052643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.083 -0.024 0.966 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -0.440 1.035 1.486 0.00 0.00 +0.048 C ATOM 3 C LIG 1 1.027 1.198 1.419 0.00 0.00 +0.010 A ATOM 4 C LIG 1 1.318 2.431 2.016 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.602 2.927 2.132 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.639 2.147 1.620 0.00 0.00 +0.030 A ATOM 7 C LIG 1 3.358 0.904 1.014 0.00 0.00 +0.106 A ATOM 8 N LIG 1 0.153 3.042 2.460 0.00 0.00 -0.281 N ATOM 9 H LIG 1 0.097 3.929 2.938 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 2.049 0.411 0.914 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -0.962 2.265 2.194 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -2.111 2.533 2.493 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 -3.188 -1.285 0.222 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -4.568 -1.120 0.552 0.00 0.00 +0.042 A ATOM 15 C LIG 1 -5.759 -1.859 0.148 0.00 0.00 +0.165 C ATOM 16 C LIG 1 -7.095 -1.277 0.607 0.00 0.00 +0.080 C ATOM 17 C LIG 1 -6.991 -0.581 1.974 0.00 0.00 +0.014 C ATOM 18 C LIG 1 -5.902 0.505 2.004 0.00 0.00 +0.054 C ATOM 19 O LIG 1 -5.692 -2.869 -0.554 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 -4.658 -0.049 1.409 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -3.400 0.438 1.624 0.00 0.00 -0.358 N ATOM 22 H LIG 1 -3.186 1.248 2.200 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -2.479 -0.302 0.915 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 -2.654 -2.317 -0.728 0.00 0.00 +0.049 C BRANCH 24 25 ATOM 25 C LIG 1 -2.726 -3.730 -0.162 0.00 0.00 +0.125 C BRANCH 25 27 ATOM 26 O LIG 1 -2.093 -5.403 -1.772 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 -2.970 -4.712 -1.274 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 -4.254 -4.747 -1.695 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 -4.851 -4.102 -1.236 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 30 ATOM 30 S LIG 1 4.718 -0.069 0.405 0.00 0.00 +0.061 S ATOM 31 O LIG 1 4.198 -1.336 -0.064 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 5.763 -0.003 1.403 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 N LIG 1 5.223 0.819 -0.963 0.00 0.00 -0.177 NA ATOM 34 C LIG 1 4.274 0.849 -2.099 0.00 0.00 +0.109 C ATOM 35 C LIG 1 4.645 2.006 -3.026 0.00 0.00 +0.017 C ATOM 36 C LIG 1 6.153 2.138 -3.249 0.00 0.00 +0.003 C ATOM 37 C LIG 1 6.893 0.873 -2.839 0.00 0.00 +0.017 C ATOM 38 C LIG 1 6.624 0.510 -1.377 0.00 0.00 +0.109 C ENDBRANCH 30 33 ENDBRANCH 7 30 TORSDOF 7