REMARK Name = BDB052087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.288 0.596 -0.159 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.583 -0.757 -0.267 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -1.148 -1.614 -0.687 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.267 -0.141 -0.704 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.973 0.939 -0.446 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.050 3.715 0.815 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -5.047 2.527 1.549 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.147 1.500 1.246 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.242 1.644 0.189 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.237 2.844 -0.534 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.137 3.872 -0.228 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.005 5.871 0.516 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.980 4.633 1.216 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.842 -1.497 -0.136 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.944 -1.159 -0.934 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -6.153 -1.850 -0.808 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -6.287 -2.890 0.122 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -5.181 -3.234 0.914 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.973 -2.542 0.789 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.584 -3.653 0.243 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.619 -4.746 -0.568 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.816 -4.115 1.504 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.676 -2.908 -0.085 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.196 -0.138 -1.037 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 1.883 -0.753 0.054 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.241 -0.863 -0.041 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.035 -0.407 -1.093 0.00 0.00 +0.058 A ATOM 28 C LIG 1 5.438 -0.577 -1.078 0.00 0.00 +0.061 A ATOM 29 C LIG 1 6.041 -1.231 0.020 0.00 0.00 -0.035 A ATOM 30 C LIG 1 5.230 -1.681 1.073 0.00 0.00 +0.008 A ATOM 31 C LIG 1 3.848 -1.498 1.040 0.00 0.00 +0.046 A BRANCH 28 32 ATOM 32 C LIG 1 6.246 -0.069 -2.255 0.00 0.00 +0.418 C ATOM 33 F LIG 1 7.290 0.722 -1.881 0.00 0.00 -0.166 F ATOM 34 F LIG 1 6.781 -1.079 -2.995 0.00 0.00 -0.166 F ATOM 35 F LIG 1 5.517 0.681 -3.130 0.00 0.00 -0.166 F ENDBRANCH 28 32 BRANCH 29 36 ATOM 36 C LIG 1 7.537 -1.446 0.125 0.00 0.00 +0.047 C BRANCH 36 37 ATOM 37 C LIG 1 8.211 -0.358 0.960 0.00 0.00 +0.125 C BRANCH 37 38 ATOM 38 C LIG 1 9.695 -0.579 1.031 0.00 0.00 +0.305 C ATOM 39 O LIG 1 10.326 -1.519 0.581 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 10.320 0.414 1.694 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 11.267 0.161 1.671 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12