REMARK Name = BDB053512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.061 0.494 -0.339 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.053 1.012 -1.599 0.00 0.00 -0.263 N ATOM 3 H LIG 1 0.660 0.998 -2.324 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 -1.245 1.582 -1.842 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 -1.929 1.443 -0.693 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -1.137 0.759 0.277 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.302 1.948 -0.552 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.968 1.902 0.680 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -5.281 2.364 0.797 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -5.942 2.895 -0.309 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.290 2.955 -1.539 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -3.981 2.483 -1.658 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 -5.975 2.273 2.037 0.00 0.00 -0.216 N ATOM 14 H LIG 1 -6.733 2.932 2.208 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -6.309 0.748 2.687 0.00 0.00 +0.072 S ATOM 16 O LIG 1 -5.069 0.036 2.912 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 -7.249 0.972 3.767 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 -7.188 -0.066 1.372 0.00 0.00 +0.108 A ATOM 19 C LIG 1 -6.495 -0.888 0.479 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -7.192 -1.528 -0.546 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -8.572 -1.357 -0.665 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -9.262 -0.550 0.242 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -8.573 0.096 1.268 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 26 ATOM 24 O LIG 1 2.455 0.138 -1.770 0.00 0.00 -0.270 OA ATOM 25 C LIG 1 2.322 -0.299 -0.630 0.00 0.00 +0.249 C ATOM 26 N LIG 1 1.183 -0.150 0.144 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.171 -0.458 1.108 0.00 0.00 +0.157 HD BRANCH 25 28 ATOM 28 C LIG 1 3.448 -1.027 0.016 0.00 0.00 +0.039 A ATOM 29 C LIG 1 4.758 -0.645 -0.310 0.00 0.00 +0.036 A ATOM 30 C LIG 1 5.877 -1.283 0.252 0.00 0.00 +0.031 A ATOM 31 C LIG 1 5.627 -2.314 1.170 0.00 0.00 +0.023 A ATOM 32 C LIG 1 4.324 -2.716 1.489 0.00 0.00 +0.003 A ATOM 33 C LIG 1 3.231 -2.079 0.908 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 N LIG 1 7.167 -0.848 -0.093 0.00 0.00 -0.325 N ATOM 35 C LIG 1 7.465 -0.927 -1.547 0.00 0.00 +0.133 C ATOM 36 C LIG 1 8.785 -0.201 -1.856 0.00 0.00 +0.178 C ATOM 37 O LIG 1 9.872 -0.715 -1.070 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 9.583 -0.553 0.328 0.00 0.00 +0.178 C ATOM 39 C LIG 1 8.308 -1.313 0.725 0.00 0.00 +0.133 C ENDBRANCH 30 34 ENDBRANCH 25 28 ENDBRANCH 1 26 TORSDOF 7