REMARK Name = BDB022548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.503 0.869 0.077 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.621 1.731 0.086 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.881 1.257 0.462 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.063 -0.084 0.839 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.946 -0.932 0.823 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.318 -0.465 0.448 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.212 0.891 -1.389 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.250 -0.112 -0.936 0.00 0.00 -0.296 NA ATOM 9 C LIG 1 -3.792 0.089 0.473 0.00 0.00 +0.111 C ATOM 10 C LIG 1 -2.842 1.304 0.675 0.00 0.00 +0.127 C ATOM 11 N LIG 1 -1.750 1.400 -0.322 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -2.125 1.067 -1.713 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.061 -0.155 -1.816 0.00 0.00 +0.103 C BRANCH 9 14 ATOM 14 C LIG 1 -4.939 0.164 1.513 0.00 0.00 +0.252 C BRANCH 14 15 ATOM 15 O LIG 1 -5.848 -0.944 1.385 0.00 0.00 -0.463 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.405 -2.132 1.883 0.00 0.00 +0.313 C ATOM 17 O LIG 1 -4.347 -2.276 2.483 0.00 0.00 -0.250 OA BRANCH 16 18 ATOM 18 C LIG 1 -6.396 -3.257 1.576 0.00 0.00 +0.059 C ATOM 19 C LIG 1 -5.897 -4.566 2.208 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -7.771 -2.912 2.163 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -6.493 -3.439 0.055 0.00 0.00 +0.022 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 3.388 -0.589 1.236 0.00 0.00 +0.018 A ATOM 23 C LIG 1 4.141 0.023 2.248 0.00 0.00 +0.131 A ATOM 24 F LIG 1 3.656 1.090 2.902 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.396 -0.455 2.621 0.00 0.00 +0.039 A ATOM 26 C LIG 1 5.933 -1.571 1.982 0.00 0.00 +0.008 A ATOM 27 C LIG 1 5.215 -2.213 0.965 0.00 0.00 -0.033 A ATOM 28 C LIG 1 3.947 -1.716 0.606 0.00 0.00 +0.016 A BRANCH 27 29 ATOM 29 C LIG 1 5.785 -3.432 0.269 0.00 0.00 +0.119 C BRANCH 29 30 ATOM 30 N LIG 1 5.905 -3.267 -1.188 0.00 0.00 -0.294 NA ATOM 31 C LIG 1 6.282 -4.534 -1.851 0.00 0.00 +0.113 C ATOM 32 C LIG 1 7.779 -4.629 -2.184 0.00 0.00 +0.175 C ATOM 33 O LIG 1 8.232 -3.583 -3.054 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 7.453 -2.383 -2.943 0.00 0.00 +0.175 C ATOM 35 C LIG 1 6.863 -2.191 -1.538 0.00 0.00 +0.113 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 4 22 BRANCH 2 36 ATOM 36 N LIG 1 0.362 3.066 -0.292 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -0.627 3.217 -0.477 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 1.242 4.113 -0.388 0.00 0.00 +0.250 C ATOM 39 O LIG 1 2.446 4.118 -0.179 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 0.563 5.375 -0.796 0.00 0.00 +0.065 A ATOM 41 C LIG 1 0.338 6.477 0.131 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -0.284 7.589 -0.308 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -0.726 7.700 -1.720 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -1.297 8.702 -2.130 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -0.459 6.614 -2.518 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -0.745 6.700 -3.486 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 0.173 5.478 -2.077 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 0.788 6.320 1.553 0.00 0.00 +0.418 C ATOM 49 F LIG 1 0.291 5.191 2.119 0.00 0.00 -0.166 F ATOM 50 F LIG 1 2.135 6.289 1.675 0.00 0.00 -0.166 F ATOM 51 F LIG 1 0.358 7.350 2.333 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 11