REMARK Name = BDB025891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.339 -1.138 0.035 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.817 0.175 0.090 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.568 0.383 0.117 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.472 -0.698 0.087 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.925 -1.989 0.024 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.730 -3.062 0.000 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.451 -2.214 -0.002 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -4.353 -3.762 -2.493 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.802 -3.302 -1.139 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.858 -3.458 -0.101 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -4.849 -4.809 0.464 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.727 -2.440 0.968 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.280 -1.965 1.216 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.741 -1.304 0.004 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.265 -1.847 -1.276 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.925 -0.474 0.120 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.829 -1.172 -0.655 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.168 -0.978 -0.645 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.660 -0.042 0.179 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.869 0.689 0.980 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.536 0.460 0.931 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.025 0.158 0.232 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.493 1.354 0.935 0.00 0.00 +0.136 C ATOM 24 C LIG 1 9.025 1.432 0.854 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.529 1.499 -0.490 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.673 0.863 -1.453 0.00 0.00 +0.179 C ATOM 27 C LIG 1 7.854 -0.307 -0.883 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.778 1.212 0.122 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.727 0.841 0.091 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.563 2.569 0.056 0.00 0.00 +0.252 C ATOM 31 O LIG 1 -0.474 3.107 -0.109 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.772 3.380 0.140 0.00 0.00 +0.086 A ATOM 33 C LIG 1 -3.963 3.217 0.912 0.00 0.00 +0.177 A ATOM 34 N LIG 1 -4.836 4.220 0.675 0.00 0.00 -0.167 NA ATOM 35 N LIG 1 -4.192 5.029 -0.180 0.00 0.00 -0.273 N ATOM 36 C LIG 1 -4.831 6.243 -0.629 0.00 0.00 +0.172 C ATOM 37 C LIG 1 -2.957 4.580 -0.522 0.00 0.00 +0.121 A BRANCH 33 38 ATOM 38 C LIG 1 -4.255 2.114 1.890 0.00 0.00 +0.437 C ATOM 39 F LIG 1 -4.484 0.939 1.244 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -3.207 1.889 2.729 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -5.338 2.342 2.677 0.00 0.00 -0.164 F ENDBRANCH 33 38 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6