REMARK Name = BDB052092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.476 -0.118 -0.452 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.647 1.177 0.023 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -1.139 2.009 -0.057 0.00 0.00 -0.068 S ATOM 4 C LIG 1 -0.395 0.610 -0.717 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -1.196 -0.417 -0.904 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -5.510 -3.116 -0.760 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.616 -2.898 -1.808 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.626 -1.915 -1.692 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -3.521 -1.132 -0.535 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.409 -1.369 0.520 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.399 -2.349 0.402 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.659 -4.863 -1.892 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -6.521 -4.037 -0.742 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.833 1.896 0.495 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.868 2.470 1.774 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.008 3.144 2.222 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -6.136 3.263 1.397 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -6.105 2.680 0.122 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.964 2.008 -0.325 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.375 3.970 1.891 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -7.096 5.013 2.723 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -8.198 3.143 2.592 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.133 4.491 0.886 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.062 0.625 -1.074 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 1.801 0.677 0.147 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.164 0.684 0.051 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.907 0.643 -1.129 0.00 0.00 +0.049 A ATOM 28 C LIG 1 5.305 0.656 -1.078 0.00 0.00 +0.049 A ATOM 29 C LIG 1 5.960 0.679 0.151 0.00 0.00 +0.122 A ATOM 30 C LIG 1 5.227 0.764 1.330 0.00 0.00 +0.049 A ATOM 31 C LIG 1 3.832 0.750 1.278 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 7.322 0.756 0.187 0.00 0.00 -0.475 OA BRANCH 32 33 ATOM 33 C LIG 1 8.035 -0.504 0.302 0.00 0.00 +0.200 C ATOM 34 C LIG 1 7.773 -1.447 -0.877 0.00 0.00 +0.067 C ATOM 35 C LIG 1 7.796 -1.192 1.649 0.00 0.00 +0.067 C BRANCH 33 36 ATOM 36 C LIG 1 9.527 -0.114 0.249 0.00 0.00 +0.348 C ATOM 37 O LIG 1 10.457 -0.907 0.295 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 9.731 1.225 0.147 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 8.861 1.684 0.125 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11