REMARK Name = BDB048421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.789 -2.122 0.663 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.026 -0.848 1.178 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.965 -0.071 1.657 0.00 0.00 +0.008 A ATOM 4 C LIG 1 0.349 -0.556 1.625 0.00 0.00 -0.033 A ATOM 5 C LIG 1 0.582 -1.836 1.107 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.480 -2.607 0.629 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.725 -2.981 0.158 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.102 -2.604 0.221 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.497 -1.780 -1.003 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -7.165 -2.918 -2.714 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.995 -1.879 -1.685 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.927 -1.387 -0.967 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.361 -0.391 -0.121 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -7.659 -0.308 -0.353 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -8.111 -1.192 -1.299 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -8.650 0.577 0.253 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.248 1.505 1.226 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.174 2.364 1.824 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -10.516 2.307 1.454 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -10.933 1.392 0.489 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -10.006 0.533 -0.108 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 1.495 0.285 2.145 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 2.512 0.601 1.127 0.00 0.00 -0.284 NA BRANCH 23 24 ATOM 24 C LIG 1 3.670 1.252 1.762 0.00 0.00 +0.120 C BRANCH 24 25 ATOM 25 C LIG 1 4.853 1.434 0.834 0.00 0.00 -0.030 A ATOM 26 C LIG 1 5.478 0.321 0.252 0.00 0.00 +0.051 A ATOM 27 C LIG 1 6.575 0.489 -0.594 0.00 0.00 +0.129 A ATOM 28 C LIG 1 7.039 1.771 -0.896 0.00 0.00 +0.046 A ATOM 29 C LIG 1 6.426 2.883 -0.321 0.00 0.00 +0.004 A ATOM 30 C LIG 1 5.341 2.716 0.543 0.00 0.00 +0.005 A BRANCH 27 31 ATOM 31 O LIG 1 7.110 -0.648 -1.156 0.00 0.00 -0.456 OA BRANCH 31 32 ATOM 32 C LIG 1 8.481 -0.770 -1.151 0.00 0.00 +0.128 A ATOM 33 C LIG 1 9.083 -1.204 -2.332 0.00 0.00 +0.046 A ATOM 34 C LIG 1 10.466 -1.381 -2.384 0.00 0.00 +0.004 A ATOM 35 C LIG 1 11.243 -1.139 -1.251 0.00 0.00 +0.000 A ATOM 36 C LIG 1 10.638 -0.727 -0.062 0.00 0.00 +0.004 A ATOM 37 C LIG 1 9.254 -0.549 -0.008 0.00 0.00 +0.046 A ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 1.970 1.360 -0.030 0.00 0.00 +0.206 C BRANCH 38 39 ATOM 39 C LIG 1 1.404 2.739 0.290 0.00 0.00 +0.319 C ATOM 40 O LIG 1 1.354 3.314 1.365 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 0.913 3.346 -0.813 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 0.581 4.207 -0.483 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 23 38 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14