REMARK Name = BDB048614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.141 -3.077 -0.573 0.00 0.00 +0.208 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.190 -4.370 -1.370 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -2.261 -5.269 -1.242 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.283 -6.458 -1.973 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.236 -6.762 -2.841 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.168 -5.878 -2.980 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.144 -4.689 -2.249 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.879 -3.370 0.917 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 -0.871 -2.114 1.799 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 2.304 0.653 0.811 0.00 0.00 -0.044 A ATOM 11 C LIG 1 2.592 -0.560 1.446 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.567 -1.452 1.771 0.00 0.00 +0.004 A ATOM 13 C LIG 1 0.235 -1.145 1.466 0.00 0.00 -0.047 A ATOM 14 C LIG 1 -0.052 0.070 0.833 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.973 0.960 0.506 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 3.409 1.623 0.470 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 3.474 2.851 1.388 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 3.951 2.409 2.774 0.00 0.00 +0.334 C ATOM 19 O LIG 1 5.103 2.227 3.136 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 2.937 2.236 3.648 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 3.377 1.929 4.468 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 4.365 3.786 0.763 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 5.300 5.975 0.631 0.00 0.00 +0.034 C ATOM 24 C LIG 1 4.356 5.065 1.392 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -2.404 -2.395 -0.684 0.00 0.00 -0.442 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.505 -1.512 -1.705 0.00 0.00 +0.401 C ATOM 27 N LIG 1 -3.716 -0.896 -1.628 0.00 0.00 -0.277 N ATOM 28 H LIG 1 -4.249 -1.089 -0.795 0.00 0.00 +0.152 HD ATOM 29 O LIG 1 -1.645 -1.277 -2.540 0.00 0.00 -0.226 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.039 0.255 -2.429 0.00 0.00 +0.142 C BRANCH 30 31 ATOM 31 C LIG 1 -3.670 1.529 -1.713 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.395 2.090 -1.880 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.040 3.257 -1.202 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -2.950 3.868 -0.341 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.216 3.313 -0.158 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.574 2.147 -0.838 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 14