REMARK Name = BDB053838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.069 -1.186 2.238 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 0.997 -1.192 1.002 0.00 0.00 +0.223 C ATOM 3 N LIG 1 0.692 -2.365 0.311 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.332 0.082 0.209 0.00 0.00 +0.125 C ATOM 5 C LIG 1 2.863 0.223 -0.023 0.00 0.00 +0.104 C ATOM 6 C LIG 1 3.562 0.632 1.296 0.00 0.00 +0.055 C ATOM 7 C LIG 1 2.891 1.812 2.004 0.00 0.00 +0.084 C ATOM 8 N LIG 1 1.462 1.600 2.215 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 1.346 0.777 2.821 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 0.778 1.312 0.948 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 3.158 1.135 -1.233 0.00 0.00 -0.012 A ATOM 12 C LIG 1 3.915 2.318 -1.160 0.00 0.00 +0.047 A ATOM 13 C LIG 1 4.139 3.099 -2.295 0.00 0.00 +0.159 A ATOM 14 F LIG 1 4.849 4.230 -2.178 0.00 0.00 -0.202 F ATOM 15 C LIG 1 3.638 2.718 -3.529 0.00 0.00 +0.158 A ATOM 16 F LIG 1 3.858 3.473 -4.614 0.00 0.00 -0.202 F ATOM 17 C LIG 1 2.915 1.542 -3.648 0.00 0.00 +0.041 A ATOM 18 C LIG 1 2.686 0.759 -2.512 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 3.420 -1.041 -0.437 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 3.462 -1.631 0.336 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.500 -3.585 1.071 0.00 0.00 +0.077 C ATOM 22 C LIG 1 1.092 -4.901 0.629 0.00 0.00 +0.024 C ATOM 23 C LIG 1 1.640 -4.208 1.838 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.207 -2.389 -1.079 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 -1.112 -1.680 -1.186 0.00 0.00 -0.002 A ATOM 26 C LIG 1 -1.562 -0.885 -2.290 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -2.791 -0.312 -1.935 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -3.487 0.544 -2.808 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -2.924 0.825 -4.058 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -1.703 0.273 -4.431 0.00 0.00 +0.039 A ATOM 31 N LIG 1 -3.074 -0.739 -0.653 0.00 0.00 -0.342 N ATOM 32 C LIG 1 -1.026 -0.575 -3.556 0.00 0.00 +0.133 A ATOM 33 F LIG 1 0.151 -1.094 -3.937 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -2.121 -1.637 -0.243 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 -4.185 -0.300 0.187 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -3.761 0.839 1.090 0.00 0.00 +0.014 A ATOM 37 C LIG 1 -3.187 0.606 2.356 0.00 0.00 +0.132 A ATOM 38 C LIG 1 -2.795 1.687 3.152 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -2.934 2.995 2.685 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.479 3.233 1.427 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -3.893 2.163 0.636 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 O LIG 1 -3.080 -0.703 2.746 0.00 0.00 -0.434 OA BRANCH 42 43 ATOM 43 C LIG 1 -2.056 -0.996 3.688 0.00 0.00 +0.541 C ATOM 44 F LIG 1 -1.863 -2.341 3.651 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.518 -0.707 4.931 0.00 0.00 -0.166 F ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10