REMARK Name = BDB052042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 0.532 -0.668 0.00 0.00 +0.117 A ATOM 2 S LIG 1 0.366 2.021 0.077 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -1.304 1.619 -0.052 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.424 0.371 -0.651 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.228 -0.225 -1.025 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.310 2.582 0.403 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.288 3.054 -0.482 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -4.269 3.959 -0.056 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.286 4.405 1.265 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.309 3.939 2.150 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.330 3.036 1.726 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -5.178 5.277 1.817 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.226 5.762 0.994 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -7.009 6.582 1.729 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.739 6.468 -0.048 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.993 4.749 0.536 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.682 -0.312 -0.927 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.888 -0.886 -2.187 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -4.085 -1.546 -2.482 0.00 0.00 +0.025 A ATOM 20 C LIG 1 -5.078 -1.659 -1.512 0.00 0.00 +0.048 A ATOM 21 C LIG 1 -4.882 -1.091 -0.252 0.00 0.00 +0.025 A ATOM 22 C LIG 1 -3.685 -0.429 0.043 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 N LIG 1 -6.311 -2.323 -1.770 0.00 0.00 -0.221 N ATOM 24 H LIG 1 -7.094 -2.120 -1.150 0.00 0.00 +0.173 HD BRANCH 23 25 ATOM 25 S LIG 1 -6.328 -3.915 -2.313 0.00 0.00 +0.040 S ATOM 26 O LIG 1 -7.714 -4.330 -2.248 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -5.571 -4.028 -3.540 0.00 0.00 -0.155 OA ATOM 28 C LIG 1 -5.453 -4.774 -1.020 0.00 0.00 +0.218 C ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 29 ATOM 29 C LIG 1 2.229 0.185 -0.906 0.00 0.00 +0.291 C BRANCH 29 30 ATOM 30 O LIG 1 2.824 -0.058 0.370 0.00 0.00 -0.485 OA BRANCH 30 36 ATOM 31 C LIG 1 6.576 -1.120 3.229 0.00 0.00 +0.047 C ATOM 32 C LIG 1 6.033 -0.931 1.840 0.00 0.00 -0.005 A ATOM 33 C LIG 1 6.849 -1.108 0.713 0.00 0.00 +0.124 A ATOM 34 C LIG 1 6.317 -0.907 -0.564 0.00 0.00 +0.049 A ATOM 35 C LIG 1 4.970 -0.556 -0.726 0.00 0.00 +0.049 A ATOM 36 C LIG 1 4.148 -0.395 0.386 0.00 0.00 +0.122 A ATOM 37 C LIG 1 4.685 -0.582 1.662 0.00 0.00 +0.052 A BRANCH 33 38 ATOM 38 O LIG 1 8.160 -1.423 0.964 0.00 0.00 -0.481 OA BRANCH 38 39 ATOM 39 C LIG 1 8.880 -2.106 -0.064 0.00 0.00 +0.349 C BRANCH 39 40 ATOM 40 C LIG 1 9.671 -1.140 -0.932 0.00 0.00 +0.343 C ATOM 41 O LIG 1 10.202 -1.448 -1.989 0.00 0.00 -0.247 OA BRANCH 40 42 ATOM 42 O LIG 1 9.750 0.108 -0.409 0.00 0.00 -0.478 OA ATOM 43 H LIG 1 9.244 0.158 0.431 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 30 36 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 13