REMARK Name = BDB052096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.131 -0.848 0.397 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.812 0.472 0.690 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.846 0.563 1.149 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.020 -1.124 0.873 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.076 -1.746 0.494 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.954 -2.288 -0.866 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.866 -1.411 0.214 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.617 -0.937 0.638 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.444 -1.326 -0.020 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.538 -2.221 -1.092 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.784 -2.693 -1.513 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.323 -2.449 -0.749 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.104 -2.821 -1.379 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -1.603 1.704 0.623 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -1.773 2.516 1.753 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -2.539 3.684 1.681 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -3.156 4.060 0.478 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -2.978 3.252 -0.653 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.212 2.084 -0.580 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -3.965 5.333 0.397 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -4.926 5.298 -0.567 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -3.192 6.418 0.118 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -4.614 5.624 1.559 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.346 -1.795 1.089 0.00 0.00 +0.292 C BRANCH 24 25 ATOM 25 O LIG 1 3.250 -1.262 0.122 0.00 0.00 -0.482 OA BRANCH 25 26 ATOM 26 C LIG 1 4.541 -1.718 0.144 0.00 0.00 +0.163 A ATOM 27 C LIG 1 5.390 -1.216 -0.856 0.00 0.00 +0.163 A ATOM 28 C LIG 1 6.718 -1.632 -0.949 0.00 0.00 +0.049 A ATOM 29 C LIG 1 7.226 -2.532 -0.016 0.00 0.00 +0.004 A ATOM 30 C LIG 1 6.400 -3.026 0.992 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.061 -2.625 1.072 0.00 0.00 +0.049 A BRANCH 27 32 ATOM 32 O LIG 1 4.936 -0.366 -1.832 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 4.727 0.952 -1.337 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 5.894 1.895 -1.620 0.00 0.00 +0.343 C ATOM 35 O LIG 1 6.952 1.588 -2.147 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 5.646 3.168 -1.211 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 4.765 3.296 -0.811 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11