REMARK Name = BDB048554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.122 1.146 -0.743 0.00 0.00 -0.025 A ATOM 2 C LIG 1 -1.529 -0.195 -0.725 0.00 0.00 +0.011 A ATOM 3 C LIG 1 -2.887 -0.539 -0.656 0.00 0.00 -0.046 A ATOM 4 C LIG 1 -3.847 0.480 -0.604 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -3.463 1.826 -0.632 0.00 0.00 -0.046 A ATOM 6 C LIG 1 -2.099 2.148 -0.714 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.918 2.498 -0.273 0.00 0.00 +0.014 C ATOM 8 C LIG 1 0.314 1.443 -0.847 0.00 0.00 +0.007 C BRANCH 7 9 ATOM 9 C LIG 1 2.387 2.824 -0.337 0.00 0.00 +0.256 C BRANCH 9 10 ATOM 10 O LIG 1 3.154 1.853 -1.049 0.00 0.00 -0.488 OA BRANCH 10 14 ATOM 11 C LIG 1 5.118 -1.270 0.916 0.00 0.00 -0.044 A ATOM 12 C LIG 1 5.459 -0.868 -0.380 0.00 0.00 +0.007 A ATOM 13 C LIG 1 4.777 0.182 -0.997 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.751 0.853 -0.330 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.392 0.443 0.954 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.073 -0.610 1.575 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 5.870 -2.397 1.591 0.00 0.00 +0.078 C BRANCH 17 18 ATOM 18 C LIG 1 7.317 -1.994 1.934 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 7.702 -2.672 3.261 0.00 0.00 +0.334 C ATOM 20 O LIG 1 8.471 -3.614 3.378 0.00 0.00 -0.248 OA BRANCH 19 21 ATOM 21 O LIG 1 7.114 -2.096 4.343 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 6.542 -1.332 4.137 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 BRANCH 18 23 ATOM 23 O LIG 1 8.140 -2.366 0.826 0.00 0.00 -0.365 OA BRANCH 23 25 ATOM 24 C LIG 1 9.471 -0.436 0.225 0.00 0.00 +0.034 C ATOM 25 C LIG 1 9.456 -1.816 0.861 0.00 0.00 +0.157 C ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 8 BRANCH 5 26 ATOM 26 C LIG 1 -4.504 2.919 -0.611 0.00 0.00 +0.040 C BRANCH 26 27 ATOM 27 C LIG 1 -4.939 3.313 -2.025 0.00 0.00 +0.040 C BRANCH 27 28 ATOM 28 C LIG 1 -5.976 4.409 -2.001 0.00 0.00 -0.047 A ATOM 29 C LIG 1 -7.341 4.093 -1.954 0.00 0.00 +0.003 A ATOM 30 C LIG 1 -8.299 5.107 -1.910 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.903 6.444 -1.909 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.548 6.767 -1.950 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.588 5.755 -1.994 0.00 0.00 +0.003 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 3 34 ATOM 34 C LIG 1 -3.304 -1.989 -0.609 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 -3.360 -2.511 0.829 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 -3.738 -3.970 0.878 0.00 0.00 -0.047 A ATOM 37 C LIG 1 -2.749 -4.961 0.820 0.00 0.00 +0.003 A ATOM 38 C LIG 1 -3.099 -6.312 0.850 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.440 -6.684 0.932 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.431 -5.706 0.983 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.083 -4.355 0.954 0.00 0.00 +0.003 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 3 34 TORSDOF 16