REMARK Name = BDB034590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.279 1.915 0.159 0.00 0.00 -0.280 N ATOM 2 H LIG 1 -0.485 2.581 0.252 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.067 0.718 0.822 0.00 0.00 +0.267 C ATOM 4 O LIG 1 0.831 -0.240 0.883 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.534 1.871 -1.707 0.00 0.00 -0.006 A ATOM 6 C LIG 1 2.469 1.454 -0.886 0.00 0.00 +0.030 A ATOM 7 C LIG 1 1.382 2.292 -0.623 0.00 0.00 +0.034 A ATOM 8 C LIG 1 1.371 3.578 -1.168 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.425 4.016 -1.973 0.00 0.00 +0.002 A ATOM 10 C LIG 1 3.497 3.167 -2.242 0.00 0.00 +0.007 A BRANCH 5 11 ATOM 11 C LIG 1 4.730 0.961 -2.005 0.00 0.00 +0.172 C ATOM 12 F LIG 1 5.496 1.493 -3.021 0.00 0.00 -0.234 F ATOM 13 C LIG 1 5.633 0.928 -0.764 0.00 0.00 +0.056 C BRANCH 11 14 ATOM 14 C LIG 1 4.284 -0.454 -2.462 0.00 0.00 +0.274 C ATOM 15 F LIG 1 3.414 -0.325 -3.516 0.00 0.00 -0.233 F BRANCH 14 18 ATOM 16 C LIG 1 5.310 -1.006 -5.366 0.00 0.00 +0.151 C ATOM 17 N LIG 1 5.863 -1.538 -4.146 0.00 0.00 -0.318 N ATOM 18 C LIG 1 5.434 -1.323 -2.859 0.00 0.00 +0.171 A ATOM 19 N LIG 1 6.192 -2.031 -2.042 0.00 0.00 -0.132 NA ATOM 20 N LIG 1 7.132 -2.695 -2.792 0.00 0.00 -0.138 NA ATOM 21 C LIG 1 6.936 -2.371 -4.051 0.00 0.00 +0.224 A ENDBRANCH 14 18 ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -1.259 0.660 1.518 0.00 0.00 +0.129 A ATOM 23 N LIG 1 -2.077 1.721 1.313 0.00 0.00 -0.227 NA ATOM 24 C LIG 1 -3.288 1.664 1.895 0.00 0.00 +0.133 A ATOM 25 N LIG 1 -3.684 0.635 2.670 0.00 0.00 -0.235 NA ATOM 26 C LIG 1 -2.830 -0.398 2.863 0.00 0.00 +0.059 A ATOM 27 C LIG 1 -1.579 -0.429 2.294 0.00 0.00 +0.057 A BRANCH 24 28 ATOM 28 C LIG 1 -4.256 2.801 1.683 0.00 0.00 +0.057 C ATOM 29 C LIG 1 -5.399 2.629 0.705 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -4.279 3.575 0.385 0.00 0.00 +0.012 C ENDBRANCH 24 28 BRANCH 26 31 ATOM 31 C LIG 1 -3.313 -1.556 3.722 0.00 0.00 +0.140 C BRANCH 31 32 ATOM 32 N LIG 1 -3.420 -2.809 2.960 0.00 0.00 -0.291 NA ATOM 33 C LIG 1 -4.032 -3.882 3.785 0.00 0.00 +0.126 C ATOM 34 C LIG 1 -4.928 -4.253 2.570 0.00 0.00 +0.134 C ATOM 35 F LIG 1 -4.446 -5.233 1.762 0.00 0.00 -0.240 F ATOM 36 C LIG 1 -6.378 -4.562 2.894 0.00 0.00 +0.050 C ATOM 37 C LIG 1 -4.637 -2.801 2.100 0.00 0.00 +0.126 C ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 3 22 TORSDOF 8