REMARK Name = BDB052032 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.054 0.386 -1.062 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.904 1.676 -0.570 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.774 2.061 -0.499 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.164 0.491 -1.077 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.133 -0.282 -1.340 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.752 -1.692 -1.626 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -4.624 -0.363 -2.037 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.420 0.329 -1.867 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.325 -0.299 -1.266 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.452 -1.637 -0.869 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.658 -2.329 -1.043 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 -5.985 -2.236 -1.848 0.00 0.00 -0.492 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.198 -3.614 -1.548 0.00 0.00 +0.229 C BRANCH 13 15 ATOM 14 C LIG 1 -7.859 -3.054 0.285 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.600 -3.825 -0.088 0.00 0.00 +0.038 C ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -1.879 2.658 -0.092 0.00 0.00 -0.009 A ATOM 17 C LIG 1 -2.737 2.342 0.969 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.684 3.267 1.429 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.784 4.524 0.833 0.00 0.00 +0.130 A ATOM 20 C LIG 1 -2.932 4.841 -0.229 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -1.986 3.919 -0.688 0.00 0.00 +0.012 A BRANCH 19 22 ATOM 22 O LIG 1 -4.654 5.518 1.174 0.00 0.00 -0.406 OA BRANCH 22 23 ATOM 23 C LIG 1 -5.505 5.300 2.286 0.00 0.00 +0.575 C ATOM 24 F LIG 1 -6.255 6.407 2.481 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -4.791 5.074 3.410 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -6.339 4.262 2.065 0.00 0.00 -0.133 F ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 4 27 ATOM 27 C LIG 1 2.598 0.093 -1.270 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 3.133 -0.184 0.025 0.00 0.00 -0.485 OA BRANCH 28 29 ATOM 29 C LIG 1 4.436 -0.594 0.084 0.00 0.00 +0.122 A ATOM 30 C LIG 1 4.883 -0.923 1.370 0.00 0.00 +0.052 A ATOM 31 C LIG 1 6.196 -1.363 1.594 0.00 0.00 -0.005 A ATOM 32 C LIG 1 6.643 -1.732 2.978 0.00 0.00 +0.047 C ATOM 33 C LIG 1 7.067 -1.435 0.502 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.625 -1.135 -0.786 0.00 0.00 +0.049 A ATOM 35 C LIG 1 5.311 -0.708 -0.996 0.00 0.00 +0.049 A BRANCH 33 36 ATOM 36 O LIG 1 8.355 -1.866 0.677 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 9.244 -0.768 0.862 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 9.974 -0.309 -0.400 0.00 0.00 +0.343 C ATOM 39 O LIG 1 9.864 -0.805 -1.511 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 10.799 0.746 -0.171 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.815 1.059 0.753 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 14