REMARK Name = BDB033559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.636 -1.067 0.037 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.600 -0.369 0.009 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.070 -0.477 1.304 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.280 0.044 1.749 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.074 0.709 0.796 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.617 0.846 -0.529 0.00 0.00 +0.052 A ATOM 7 O LIG 1 0.168 -1.164 2.052 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.369 0.337 -0.934 0.00 0.00 +0.141 A ATOM 9 N LIG 1 -0.909 -1.525 1.261 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.461 -1.228 -1.065 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -1.200 -0.823 -1.961 0.00 0.00 +0.175 HD BRANCH 10 13 ATOM 12 O LIG 1 -2.778 -3.326 -0.499 0.00 0.00 -0.150 OA ATOM 13 S LIG 1 -2.937 -1.996 -1.047 0.00 0.00 +0.077 S ATOM 14 O LIG 1 -3.504 -1.817 -2.370 0.00 0.00 -0.150 OA BRANCH 13 15 ATOM 15 C LIG 1 -3.911 -1.019 0.069 0.00 0.00 +0.150 A ATOM 16 C LIG 1 -4.277 0.290 -0.264 0.00 0.00 +0.157 A ATOM 17 C LIG 1 -5.034 1.039 0.643 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -5.460 0.467 1.845 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -5.118 -0.848 2.157 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -4.342 -1.594 1.271 0.00 0.00 +0.032 A BRANCH 16 21 ATOM 21 O LIG 1 -3.815 0.855 -1.421 0.00 0.00 -0.404 OA BRANCH 21 22 ATOM 22 C LIG 1 -4.862 1.295 -2.285 0.00 0.00 +0.575 C ATOM 23 F LIG 1 -5.334 2.492 -1.872 0.00 0.00 -0.133 F ATOM 24 F LIG 1 -4.357 1.455 -3.527 0.00 0.00 -0.133 F ATOM 25 F LIG 1 -5.878 0.410 -2.341 0.00 0.00 -0.133 F ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 C LIG 1 4.424 1.263 1.200 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 5.372 0.200 1.502 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.609 -0.147 2.784 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 6.516 -1.123 2.684 0.00 0.00 +0.134 A ATOM 30 C LIG 1 6.868 -1.392 1.349 0.00 0.00 +0.041 A ATOM 31 C LIG 1 6.116 -0.515 0.605 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 BRANCH 8 32 ATOM 32 O LIG 1 0.898 0.449 -2.216 0.00 0.00 -0.433 OA BRANCH 32 33 ATOM 33 C LIG 1 1.001 1.766 -2.744 0.00 0.00 +0.541 C ATOM 34 F LIG 1 2.237 1.929 -3.273 0.00 0.00 -0.166 F ATOM 35 F LIG 1 0.119 1.852 -3.770 0.00 0.00 -0.166 F ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9