REMARK Name = BDB047112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.093 -0.878 0.858 0.00 0.00 +0.080 A ATOM 2 C LIG 1 -0.874 -1.824 1.872 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.425 -2.159 2.268 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.527 -1.554 1.657 0.00 0.00 +0.031 A ATOM 5 C LIG 1 1.335 -0.608 0.644 0.00 0.00 +0.068 A ATOM 6 C LIG 1 0.027 -0.276 0.251 0.00 0.00 +0.044 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.441 0.020 0.009 0.00 0.00 -0.219 N ATOM 8 N LIG 1 2.275 0.936 -0.972 0.00 0.00 -0.060 NA ATOM 9 N LIG 1 3.470 1.346 -1.372 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 4.418 0.686 -0.641 0.00 0.00 +0.113 A ATOM 11 C LIG 1 3.787 -0.161 0.243 0.00 0.00 +0.144 A BRANCH 10 12 ATOM 12 C LIG 1 5.848 0.885 -0.808 0.00 0.00 +0.007 A ATOM 13 C LIG 1 6.788 0.185 -0.034 0.00 0.00 +0.059 A ATOM 14 C LIG 1 8.129 0.430 -0.254 0.00 0.00 +0.167 A ATOM 15 O LIG 1 9.160 -0.162 0.408 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 10.290 0.470 -0.230 0.00 0.00 +0.466 C ATOM 17 O LIG 1 9.916 1.417 -1.251 0.00 0.00 -0.453 OA ATOM 18 C LIG 1 8.561 1.329 -1.198 0.00 0.00 +0.166 A ATOM 19 C LIG 1 7.676 2.036 -1.979 0.00 0.00 +0.050 A ATOM 20 C LIG 1 6.309 1.809 -1.778 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 5 7 BRANCH 1 23 ATOM 21 N LIG 1 -3.535 -1.056 0.972 0.00 0.00 -0.281 N ATOM 22 H LIG 1 -3.305 -1.730 1.698 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 -2.451 -0.455 0.365 0.00 0.00 +0.252 C ATOM 24 O LIG 1 -2.513 0.383 -0.529 0.00 0.00 -0.270 OA BRANCH 21 27 ATOM 25 C LIG 1 -6.792 0.168 -0.431 0.00 0.00 +0.061 A ATOM 26 C LIG 1 -5.407 0.030 -0.241 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -4.906 -0.855 0.716 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -5.806 -1.604 1.486 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -7.184 -1.474 1.305 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -7.678 -0.590 0.349 0.00 0.00 +0.015 A BRANCH 25 31 ATOM 31 C LIG 1 -7.273 1.126 -1.466 0.00 0.00 +0.339 C ATOM 32 O LIG 1 -6.538 1.803 -2.165 0.00 0.00 -0.245 OA BRANCH 31 34 ATOM 33 C LIG 1 -9.168 2.030 -2.487 0.00 0.00 +0.280 C ATOM 34 O LIG 1 -8.631 1.133 -1.515 0.00 0.00 -0.464 OA ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 21 27 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 O LIG 1 -1.925 -2.444 2.500 0.00 0.00 -0.506 OA ATOM 36 H LIG 1 -1.575 -3.061 3.168 0.00 0.00 +0.292 HD ENDBRANCH 2 35 TORSDOF 7