REMARK Name = BDB049781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.297 -0.504 1.488 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.406 -0.567 2.336 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -2.703 -0.501 1.819 0.00 0.00 +0.014 A ATOM 4 C LIG 1 -2.907 -0.380 0.441 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.795 -0.299 -0.406 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.496 -0.365 0.115 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.261 -0.296 -0.090 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -4.919 -1.071 -1.088 0.00 0.00 +0.197 A ATOM 9 N LIG 1 -6.160 -0.579 -1.268 0.00 0.00 -0.140 NA ATOM 10 N LIG 1 -6.220 0.433 -0.372 0.00 0.00 -0.149 N ATOM 11 N LIG 1 -5.109 0.635 0.372 0.00 0.00 -0.146 NA BRANCH 10 12 ATOM 12 C LIG 1 -7.383 1.233 -0.220 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -7.403 2.273 0.721 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -8.549 3.058 0.868 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -9.673 2.809 0.081 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -9.657 1.776 -0.856 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.516 0.987 -1.010 0.00 0.00 +0.029 A ENDBRANCH 10 12 BRANCH 8 18 ATOM 18 C LIG 1 -4.452 -2.230 -1.842 0.00 0.00 +0.359 C ATOM 19 O LIG 1 -5.030 -2.759 -2.784 0.00 0.00 -0.243 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.279 -2.762 -1.427 0.00 0.00 -0.476 OA ATOM 21 H LIG 1 -3.162 -3.528 -2.027 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 8 18 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 O LIG 1 0.911 -0.581 2.123 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 2.081 -0.540 1.301 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 3.303 -0.643 2.210 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 25 C LIG 1 5.749 -2.953 2.234 0.00 0.00 +0.088 C ATOM 26 C LIG 1 5.553 -1.701 1.483 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.571 -0.734 1.445 0.00 0.00 +0.086 A ATOM 28 N LIG 1 4.921 0.238 0.535 0.00 0.00 -0.214 NA ATOM 29 C LIG 1 6.086 -0.163 0.058 0.00 0.00 +0.228 A ATOM 30 O LIG 1 6.527 -1.345 0.594 0.00 0.00 -0.440 OA BRANCH 29 31 ATOM 31 C LIG 1 6.942 0.471 -0.942 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.550 1.689 -1.517 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.347 2.318 -2.477 0.00 0.00 +0.001 A ATOM 34 C LIG 1 8.548 1.736 -2.874 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.953 0.527 -2.313 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.155 -0.102 -1.353 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9