REMARK Name = BDB043329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.265 0.340 -0.866 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.198 -0.133 0.584 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.649 -0.456 -0.264 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.897 0.318 0.537 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.295 0.709 1.538 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.944 -0.230 1.838 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 4.086 -1.265 1.738 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.646 -2.746 1.846 0.00 0.00 -0.009 C ATOM 9 C LIG 1 2.758 -3.235 0.697 0.00 0.00 +0.003 C ATOM 10 C LIG 1 2.299 -4.685 0.889 0.00 0.00 +0.000 C ATOM 11 C LIG 1 3.250 -5.530 1.733 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.692 -5.091 1.548 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.905 -3.636 1.969 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.404 1.171 2.359 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.847 1.039 3.727 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.061 0.809 4.256 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.543 1.897 1.597 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 5.759 1.162 1.738 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 5.850 1.014 2.701 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.242 2.141 0.115 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 6.599 2.849 -0.617 0.00 0.00 +0.007 C ATOM 22 C LIG 1 5.118 3.222 -0.554 0.00 0.00 -0.015 C ATOM 23 C LIG 1 4.598 3.493 -1.970 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.176 0.444 -0.673 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -1.492 1.074 0.052 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.069 -0.238 -1.451 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -1.754 -1.039 -2.320 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.496 0.013 -1.154 0.00 0.00 +0.095 C ATOM 29 C LIG 1 -4.279 0.878 -2.125 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.029 1.350 -0.700 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 -5.127 1.473 0.294 0.00 0.00 +0.220 C ATOM 32 N LIG 1 -5.060 0.726 1.462 0.00 0.00 -0.297 N ATOM 33 C LIG 1 -3.868 0.041 1.967 0.00 0.00 +0.136 C ATOM 34 C LIG 1 -3.847 0.023 3.500 0.00 0.00 +0.179 C ATOM 35 O LIG 1 -4.999 -0.605 4.078 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 -6.202 -0.439 3.311 0.00 0.00 +0.179 C ATOM 37 C LIG 1 -6.189 0.783 2.389 0.00 0.00 +0.136 C ATOM 38 O LIG 1 -6.029 2.277 0.082 0.00 0.00 -0.275 OA ENDBRANCH 30 31 BRANCH 29 39 ATOM 39 C LIG 1 -5.597 0.348 -2.648 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -6.749 1.147 -2.703 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -7.957 0.657 -3.208 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.035 -0.645 -3.691 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.902 -1.452 -3.676 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -5.699 -0.957 -3.166 0.00 0.00 +0.004 A ENDBRANCH 29 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.844 1.518 -1.660 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 0.187 1.750 -2.982 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -0.638 2.857 -3.118 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -1.124 2.899 -4.339 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -0.639 1.635 -5.389 0.00 0.00 -0.084 S ATOM 50 C LIG 1 0.307 0.974 -4.121 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16