REMARK Name = BDB025990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.417 -0.858 0.307 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.847 0.358 -0.137 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.543 0.514 -0.177 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.407 -0.525 0.223 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.815 -1.721 0.657 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.582 -2.746 1.061 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.568 -1.894 0.701 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.527 -4.270 -0.755 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.105 -3.159 0.214 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.182 -2.677 1.121 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.521 -2.647 0.538 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.857 -1.349 1.700 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.348 -1.032 1.728 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.829 -0.971 0.338 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.372 -2.025 -0.561 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.871 -0.351 0.181 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.729 -1.337 -0.295 0.00 0.00 +0.121 A ATOM 18 N LIG 1 5.082 -1.234 -0.367 0.00 0.00 -0.240 NA ATOM 19 C LIG 1 5.668 -0.098 0.065 0.00 0.00 +0.121 A ATOM 20 C LIG 1 4.886 0.952 0.541 0.00 0.00 +0.044 A ATOM 21 C LIG 1 3.494 0.825 0.604 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 N LIG 1 7.052 0.022 -0.020 0.00 0.00 -0.311 N ATOM 23 C LIG 1 7.777 0.631 1.109 0.00 0.00 +0.134 C ATOM 24 C LIG 1 8.909 -0.291 1.597 0.00 0.00 +0.178 C ATOM 25 O LIG 1 9.857 -0.629 0.575 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.257 -0.791 -0.722 0.00 0.00 +0.178 C ATOM 27 C LIG 1 7.751 -1.091 -0.682 0.00 0.00 +0.134 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.768 1.353 -0.530 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.730 1.026 -0.443 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.500 2.603 -1.031 0.00 0.00 +0.249 C ATOM 31 O LIG 1 -0.407 3.111 -1.242 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.702 3.388 -1.401 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -3.683 3.762 -0.467 0.00 0.00 +0.070 A ATOM 34 C LIG 1 -4.794 4.496 -0.924 0.00 0.00 +0.051 A ATOM 35 C LIG 1 -4.895 4.862 -2.263 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -5.958 5.563 -2.674 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.909 4.516 -3.177 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -2.806 3.780 -2.746 0.00 0.00 +0.016 A BRANCH 33 39 ATOM 39 C LIG 1 -3.579 3.397 0.988 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.922 2.098 1.208 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.338 3.565 1.513 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.413 4.128 1.781 0.00 0.00 -0.166 F ENDBRANCH 33 39 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6