REMARK Name = BDB048720 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.851 -0.805 2.376 0.00 0.00 +0.018 A ATOM 2 C LIG 1 0.669 0.507 1.941 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.583 0.870 1.474 0.00 0.00 +0.116 A ATOM 4 N LIG 1 -1.642 0.038 1.423 0.00 0.00 -0.230 NA ATOM 5 C LIG 1 -1.437 -1.219 1.863 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -0.227 -1.687 2.346 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.837 2.193 1.002 0.00 0.00 -0.041 C ATOM 8 C LIG 1 -1.049 3.306 0.604 0.00 0.00 -0.060 C BRANCH 8 9 ATOM 9 C LIG 1 -1.304 4.631 0.131 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -0.565 5.149 -0.934 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.813 6.445 -1.395 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -1.809 7.235 -0.800 0.00 0.00 +0.055 A ATOM 13 C LIG 1 -2.541 6.707 0.275 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -2.292 5.411 0.735 0.00 0.00 +0.017 A BRANCH 12 15 ATOM 15 C LIG 1 -2.063 8.643 -1.282 0.00 0.00 +0.417 C ATOM 16 F LIG 1 -1.765 8.821 -2.600 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.323 9.563 -0.604 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -3.362 9.030 -1.141 0.00 0.00 -0.166 F ENDBRANCH 12 15 ENDBRANCH 8 9 ENDBRANCH 3 7 BRANCH 5 19 ATOM 19 C LIG 1 -2.581 -2.070 1.796 0.00 0.00 -0.045 C ATOM 20 C LIG 1 -3.541 -2.790 1.733 0.00 0.00 -0.080 C BRANCH 20 21 ATOM 21 C LIG 1 -4.721 -3.662 1.646 0.00 0.00 +0.174 C BRANCH 21 22 ATOM 22 N LIG 1 -4.498 -4.790 0.731 0.00 0.00 -0.287 NA ATOM 23 C LIG 1 -4.306 -4.328 -0.665 0.00 0.00 +0.113 C ATOM 24 C LIG 1 -4.667 -5.418 -1.685 0.00 0.00 +0.175 C ATOM 25 O LIG 1 -6.053 -5.785 -1.634 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -6.627 -5.631 -0.330 0.00 0.00 +0.175 C ATOM 27 C LIG 1 -5.599 -5.774 0.803 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 19 BRANCH 1 28 ATOM 28 S LIG 1 2.424 -1.370 3.002 0.00 0.00 -0.089 S BRANCH 28 34 ATOM 29 C LIG 1 3.970 -1.620 -2.051 0.00 0.00 +0.047 C ATOM 30 C LIG 1 4.207 -1.079 -0.667 0.00 0.00 -0.008 A ATOM 31 C LIG 1 5.304 -0.238 -0.402 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.509 0.232 0.897 0.00 0.00 +0.047 A ATOM 33 C LIG 1 4.626 -0.120 1.925 0.00 0.00 +0.018 A ATOM 34 C LIG 1 3.527 -0.941 1.668 0.00 0.00 +0.013 A ATOM 35 C LIG 1 3.330 -1.427 0.373 0.00 0.00 +0.022 A BRANCH 31 36 ATOM 36 O LIG 1 6.102 0.043 -1.479 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 7.190 0.939 -1.315 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 8.439 0.330 -0.695 0.00 0.00 +0.343 C ATOM 39 O LIG 1 8.630 -0.830 -0.373 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.413 1.250 -0.512 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 10.152 0.731 -0.129 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 12