REMARK Name = BDB048928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.090 -4.974 0.910 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -1.128 -3.857 1.214 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.041 -2.709 0.398 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -0.130 -1.692 0.741 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.712 -1.829 1.847 0.00 0.00 +0.129 A ATOM 6 C LIG 1 0.624 -2.962 2.647 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.282 -3.973 2.329 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.927 -2.499 -0.805 0.00 0.00 +0.140 C BRANCH 8 9 ATOM 9 N LIG 1 -3.074 -1.694 -0.458 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -3.330 -1.632 0.518 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -3.966 -1.301 -1.431 0.00 0.00 +0.247 C ATOM 12 O LIG 1 -3.825 -1.555 -2.619 0.00 0.00 -0.270 OA BRANCH 11 13 ATOM 13 C LIG 1 -5.131 -0.523 -0.952 0.00 0.00 +0.072 A ATOM 14 C LIG 1 -6.388 -0.748 -1.508 0.00 0.00 +0.136 A ATOM 15 F LIG 1 -6.583 -1.707 -2.424 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -7.491 -0.003 -1.091 0.00 0.00 +0.051 A ATOM 17 C LIG 1 -7.351 0.983 -0.102 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -6.079 1.217 0.446 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.974 0.470 0.026 0.00 0.00 +0.016 A BRANCH 17 20 ATOM 20 C LIG 1 -8.539 1.808 0.331 0.00 0.00 +0.418 C ATOM 21 F LIG 1 -8.677 2.942 -0.408 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -8.457 2.212 1.629 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -9.721 1.140 0.224 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 11 13 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 O LIG 1 1.601 -0.859 2.252 0.00 0.00 -0.456 OA BRANCH 24 25 ATOM 25 C LIG 1 2.281 -0.167 1.280 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.259 1.227 1.353 0.00 0.00 +0.053 A ATOM 27 C LIG 1 2.956 2.002 0.413 0.00 0.00 -0.005 A ATOM 28 C LIG 1 2.881 3.500 0.497 0.00 0.00 +0.047 C ATOM 29 C LIG 1 3.734 1.343 -0.549 0.00 0.00 +0.125 A ATOM 30 C LIG 1 3.737 -0.052 -0.637 0.00 0.00 +0.049 A ATOM 31 C LIG 1 3.025 -0.810 0.291 0.00 0.00 +0.050 A BRANCH 29 32 ATOM 32 O LIG 1 4.439 2.051 -1.475 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 5.796 2.379 -1.147 0.00 0.00 +0.200 C ATOM 34 C LIG 1 6.078 3.636 -1.997 0.00 0.00 +0.067 C ATOM 35 C LIG 1 6.722 1.268 -1.674 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 6.207 2.720 0.322 0.00 0.00 +0.348 C ATOM 37 O LIG 1 6.588 3.822 0.695 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 6.141 1.687 1.195 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 5.755 0.868 0.834 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 10