REMARK Name = BDB048471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.463 -0.181 1.048 0.00 0.00 +0.100 A ATOM 2 C LIG 1 -2.781 0.380 1.050 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -3.212 0.290 2.369 0.00 0.00 +0.066 A ATOM 4 C LIG 1 -4.475 0.710 2.797 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -5.325 1.254 1.830 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -4.914 1.380 0.504 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -2.165 -0.269 3.049 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -2.120 -0.490 4.037 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -3.647 0.951 0.095 0.00 0.00 +0.036 A ATOM 10 N LIG 1 -1.091 -0.533 2.292 0.00 0.00 -0.173 NA ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.712 -0.309 -0.995 0.00 0.00 +0.034 A ATOM 12 C LIG 1 0.819 -0.135 0.072 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -0.556 -0.373 -0.084 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -1.032 -0.812 -1.324 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -0.150 -0.984 -2.391 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.215 -0.730 -2.228 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 4.135 -0.141 -1.624 0.00 0.00 +0.218 C ATOM 18 N LIG 1 3.074 -0.045 -0.739 0.00 0.00 -0.285 N ATOM 19 H LIG 1 3.293 0.243 0.207 0.00 0.00 +0.155 HD ATOM 20 O LIG 1 4.078 -0.466 -2.804 0.00 0.00 -0.275 OA BRANCH 17 21 ATOM 21 C LIG 1 5.449 0.209 -0.952 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 6.619 0.129 -1.919 0.00 0.00 +0.130 C BRANCH 22 23 ATOM 23 C LIG 1 7.889 0.473 -1.197 0.00 0.00 +0.308 C ATOM 24 O LIG 1 8.250 1.617 -0.958 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 8.534 -0.658 -0.804 0.00 0.00 -0.462 OA BRANCH 25 27 ATOM 26 C LIG 1 10.596 -1.727 -0.257 0.00 0.00 +0.052 C ATOM 27 C LIG 1 9.756 -0.469 -0.066 0.00 0.00 +0.170 C ATOM 28 C LIG 1 9.432 -0.255 1.409 0.00 0.00 +0.052 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 6 29 ATOM 29 N LIG 1 -5.822 1.912 -0.453 0.00 0.00 -0.216 N ATOM 30 H LIG 1 -5.482 2.661 -1.056 0.00 0.00 +0.174 HD BRANCH 29 31 ATOM 31 S LIG 1 -6.757 0.816 -1.341 0.00 0.00 +0.072 S ATOM 32 O LIG 1 -7.368 1.584 -2.406 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 -5.967 -0.361 -1.634 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 -8.039 0.383 -0.193 0.00 0.00 +0.108 A ATOM 35 C LIG 1 -9.101 1.269 0.016 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -10.114 0.925 0.909 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -10.068 -0.299 1.581 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.012 -1.185 1.359 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.995 -0.849 0.466 0.00 0.00 +0.029 A ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 6 29 TORSDOF 10