REMARK Name = BDB037279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.707 -2.632 -1.801 0.00 0.00 +0.192 A ATOM 2 C LIG 1 1.388 -1.543 -1.193 0.00 0.00 +0.106 A ATOM 3 C LIG 1 2.697 -1.729 -1.594 0.00 0.00 +0.173 A ATOM 4 C LIG 1 3.755 -0.888 -1.267 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.466 0.231 -0.462 0.00 0.00 -0.016 A ATOM 6 C LIG 1 2.139 0.456 -0.009 0.00 0.00 +0.000 A ATOM 7 C LIG 1 1.819 1.640 0.878 0.00 0.00 +0.042 C ATOM 8 C LIG 1 0.323 1.883 0.986 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -0.357 0.552 1.220 0.00 0.00 +0.229 C ATOM 10 O LIG 1 -0.190 -0.306 0.092 0.00 0.00 -0.491 OA ATOM 11 O LIG 1 2.793 -2.862 -2.337 0.00 0.00 -0.353 OA ATOM 12 C LIG 1 1.100 -0.450 -0.351 0.00 0.00 +0.138 A ATOM 13 N LIG 1 1.548 -3.454 -2.437 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 14 ATOM 14 N LIG 1 -0.645 -2.973 -1.758 0.00 0.00 -0.196 N ATOM 15 H LIG 1 -0.807 -3.876 -2.206 0.00 0.00 +0.175 HD BRANCH 14 16 ATOM 16 S LIG 1 -1.794 -1.898 -2.385 0.00 0.00 +0.077 S ATOM 17 O LIG 1 -1.122 -0.700 -2.840 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -2.601 -2.700 -3.282 0.00 0.00 -0.150 OA BRANCH 16 23 ATOM 19 C LIG 1 -5.379 -0.581 2.348 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.462 -0.883 1.198 0.00 0.00 -0.047 A ATOM 21 C LIG 1 -4.495 -0.094 0.042 0.00 0.00 +0.051 A ATOM 22 C LIG 1 -3.659 -0.381 -1.043 0.00 0.00 +0.148 A ATOM 23 C LIG 1 -2.824 -1.499 -0.999 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -2.802 -2.306 0.147 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -3.616 -1.996 1.239 0.00 0.00 +0.005 A BRANCH 22 26 ATOM 26 O LIG 1 -3.780 0.403 -2.157 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.908 1.552 -2.105 0.00 0.00 +0.342 C BRANCH 27 28 ATOM 28 C LIG 1 -3.666 2.851 -1.885 0.00 0.00 +0.424 C ATOM 29 F LIG 1 -4.633 3.039 -2.808 0.00 0.00 -0.167 F ATOM 30 F LIG 1 -2.822 3.909 -1.962 0.00 0.00 -0.167 F ATOM 31 F LIG 1 -4.244 2.898 -0.663 0.00 0.00 -0.167 F ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 5 32 ATOM 32 C LIG 1 4.621 1.149 -0.101 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 N LIG 1 5.070 0.962 1.272 0.00 0.00 -0.267 N ATOM 34 N LIG 1 4.960 1.972 2.162 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 5.497 1.473 3.277 0.00 0.00 +0.134 A ATOM 36 C LIG 1 5.965 0.158 3.106 0.00 0.00 +0.041 A ATOM 37 C LIG 1 5.686 -0.143 1.794 0.00 0.00 +0.108 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8