REMARK Name = BDB025927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.663 0.543 0.496 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.747 0.697 0.493 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.335 1.966 0.403 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.553 3.132 0.344 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.838 2.963 0.393 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.666 4.018 0.363 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.437 1.701 0.468 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.860 -1.467 1.441 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.751 -0.930 0.520 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.730 -1.628 -0.801 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 4.980 -1.407 -1.539 0.00 0.00 +0.105 C ATOM 12 C LIG 1 2.545 -1.171 -1.589 0.00 0.00 +0.071 C ATOM 13 C LIG 1 2.425 -1.881 -2.947 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.220 -1.418 -0.816 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.202 -0.756 0.509 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.409 -1.039 1.307 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.202 4.455 0.245 0.00 0.00 -0.026 C ATOM 18 C LIG 1 -2.686 4.646 0.321 0.00 0.00 +0.117 C ATOM 19 N LIG 1 -2.919 6.106 0.330 0.00 0.00 -0.309 NA ATOM 20 H LIG 1 -3.146 6.375 1.286 0.00 0.00 +0.123 HD ATOM 21 C LIG 1 -1.636 6.732 -0.022 0.00 0.00 +0.109 C ATOM 22 C LIG 1 -0.626 5.647 0.047 0.00 0.00 -0.006 C ENDBRANCH 4 17 BRANCH 2 23 ATOM 23 N LIG 1 -1.492 -0.497 0.626 0.00 0.00 -0.280 N ATOM 24 H LIG 1 -0.891 -1.309 0.744 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.852 -0.662 0.634 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -3.720 0.189 0.505 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.237 -2.088 0.813 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -3.552 -2.962 -0.308 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -3.902 -4.242 -0.066 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -3.960 -4.759 1.325 0.00 0.00 +0.249 A ATOM 31 O LIG 1 -4.270 -5.920 1.556 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -3.636 -3.859 2.311 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -3.686 -4.211 3.260 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 -3.288 -2.552 2.071 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 -3.454 -2.406 -1.695 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -4.338 -1.406 -1.922 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.692 -3.352 -2.643 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.211 -1.921 -1.953 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 5