REMARK Name = BDB040281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.038 -1.771 0.208 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.558 -1.810 -1.125 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.199 -1.603 -1.432 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.334 -1.361 -0.368 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.139 -1.107 -0.373 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.461 -0.931 1.037 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.680 -1.056 1.838 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.831 -0.967 3.042 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.806 -1.331 0.938 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.137 -1.534 1.256 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.788 -0.679 1.487 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.846 -0.546 0.567 0.00 0.00 +0.027 A ATOM 13 C LIG 1 4.189 -0.305 0.948 0.00 0.00 -0.039 A ATOM 14 C LIG 1 4.427 -0.179 2.328 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.400 -0.305 3.261 0.00 0.00 +0.002 A ATOM 16 C LIG 1 2.094 -0.554 2.842 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.380 -0.137 -0.162 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.372 -1.208 -1.321 0.00 0.00 +0.087 C ATOM 19 C LIG 1 6.344 -2.057 -0.477 0.00 0.00 +0.251 C ATOM 20 F LIG 1 7.316 -2.698 -1.163 0.00 0.00 -0.206 F ATOM 21 F LIG 1 5.765 -2.980 0.324 0.00 0.00 -0.206 F ATOM 22 C LIG 1 6.777 -0.753 0.225 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 5.377 1.349 -0.587 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 6.445 1.758 -1.540 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.556 2.498 -1.223 0.00 0.00 -0.320 N ATOM 26 C LIG 1 7.929 3.022 0.063 0.00 0.00 +0.151 C ATOM 27 C LIG 1 8.255 2.647 -2.381 0.00 0.00 +0.224 A ATOM 28 N LIG 1 7.616 2.049 -3.357 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 6.473 1.500 -2.831 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -1.692 -1.637 -2.849 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -1.104 -0.463 -3.210 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.660 -1.874 -3.774 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.746 -2.597 -3.034 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -5.504 -2.002 0.500 0.00 0.00 +0.120 C BRANCH 34 39 ATOM 35 C LIG 1 -9.425 2.027 0.736 0.00 0.00 +0.105 C ATOM 36 N LIG 1 -8.434 0.965 0.679 0.00 0.00 -0.302 NA ATOM 37 C LIG 1 -7.831 0.815 -0.665 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -6.465 0.067 -0.605 0.00 0.00 +0.073 C ATOM 39 N LIG 1 -6.454 -0.895 0.538 0.00 0.00 -0.290 NA ATOM 40 C LIG 1 -6.126 0.276 1.408 0.00 0.00 +0.073 C ATOM 41 C LIG 1 -5.462 0.949 0.180 0.00 0.00 +0.040 C ATOM 42 C LIG 1 -7.423 1.065 1.757 0.00 0.00 +0.103 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 7