REMARK Name = BDB022518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.880 2.014 0.363 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.874 0.623 0.631 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.830 -0.164 0.144 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.763 0.390 -0.589 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.784 1.769 -0.841 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.831 2.570 -0.379 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.650 6.899 0.615 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.175 5.542 0.741 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.713 4.875 1.980 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.563 3.862 1.782 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.966 2.788 0.842 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.900 3.219 -0.228 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.849 4.745 -0.462 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 0.338 -0.463 -1.083 0.00 0.00 +0.017 A ATOM 15 C LIG 1 0.962 -1.419 -0.264 0.00 0.00 +0.131 A ATOM 16 F LIG 1 0.574 -1.572 1.013 0.00 0.00 -0.205 F ATOM 17 C LIG 1 1.991 -2.234 -0.734 0.00 0.00 +0.044 A ATOM 18 C LIG 1 2.449 -2.114 -2.051 0.00 0.00 -0.031 A ATOM 19 C LIG 1 1.827 -1.176 -2.887 0.00 0.00 +0.005 A ATOM 20 C LIG 1 0.793 -0.362 -2.408 0.00 0.00 +0.011 A BRANCH 18 21 ATOM 21 C LIG 1 3.533 -3.016 -2.592 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 4.621 -3.277 -1.646 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 4.966 -4.220 -1.823 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 5.756 -2.344 -1.755 0.00 0.00 +0.054 C ATOM 25 C LIG 1 6.906 -2.903 -0.896 0.00 0.00 +0.019 C ATOM 26 C LIG 1 8.132 -1.993 -0.925 0.00 0.00 +0.002 C ATOM 27 C LIG 1 7.783 -0.575 -0.492 0.00 0.00 +0.000 C ATOM 28 C LIG 1 6.645 -0.004 -1.327 0.00 0.00 +0.002 C ATOM 29 C LIG 1 5.415 -0.912 -1.313 0.00 0.00 +0.019 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 BRANCH 2 30 ATOM 30 N LIG 1 -3.967 0.165 1.398 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -4.599 0.929 1.637 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -4.366 -1.027 1.914 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -5.404 -1.104 2.569 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.583 -2.258 1.679 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.531 -2.718 2.577 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -1.860 -3.846 2.274 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -2.196 -4.622 1.053 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -1.585 -5.639 0.758 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.230 -4.128 0.297 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.468 -4.667 -0.527 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -3.916 -2.978 0.595 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.241 -1.918 3.809 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.224 -2.453 4.537 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.874 -0.644 3.525 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.309 -1.854 4.642 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8