REMARK Name = BDB026254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.297 0.356 0.494 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.160 1.085 0.067 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.196 2.479 -0.016 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.359 3.190 0.335 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -2.470 2.448 0.770 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -3.609 3.073 1.109 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.449 1.056 0.850 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -1.939 -3.982 2.808 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -1.151 -3.196 1.749 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -1.098 -3.816 0.404 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -1.017 -5.265 0.367 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.995 -3.210 -0.596 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.478 -3.555 -0.394 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -1.800 -1.661 -0.719 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.213 -1.055 0.505 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.647 -1.714 1.747 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -1.398 4.663 0.246 0.00 0.00 -0.013 A ATOM 18 C LIG 1 -0.986 5.323 -0.928 0.00 0.00 +0.037 A ATOM 19 C LIG 1 -1.019 6.731 -1.021 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -1.466 7.466 0.078 0.00 0.00 +0.039 A ATOM 21 S LIG 1 -1.401 9.145 -0.304 0.00 0.00 -0.075 S ATOM 22 C LIG 1 -0.800 8.758 -1.859 0.00 0.00 +0.157 A ATOM 23 C LIG 1 -1.883 6.843 1.263 0.00 0.00 +0.018 A ATOM 24 N LIG 1 -0.644 7.481 -2.124 0.00 0.00 -0.247 NA ATOM 25 C LIG 1 -1.841 5.443 1.324 0.00 0.00 +0.010 A ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 0.970 0.294 -0.227 0.00 0.00 -0.280 N ATOM 27 H LIG 1 0.792 -0.690 -0.027 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 2.207 0.687 -0.674 0.00 0.00 +0.250 C ATOM 29 O LIG 1 2.577 1.834 -0.883 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.169 -0.455 -0.833 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.543 -0.378 -0.346 0.00 0.00 +0.036 A ATOM 32 C LIG 1 5.341 -1.456 -0.463 0.00 0.00 +0.080 A ATOM 33 C LIG 1 4.871 -2.707 -1.109 0.00 0.00 +0.252 A ATOM 34 O LIG 1 5.627 -3.671 -1.171 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 3.571 -2.675 -1.606 0.00 0.00 -0.318 N ATOM 36 C LIG 1 3.032 -3.858 -2.260 0.00 0.00 +0.152 C ATOM 37 C LIG 1 2.751 -1.569 -1.460 0.00 0.00 +0.102 A BRANCH 31 38 ATOM 38 C LIG 1 5.040 0.889 0.292 0.00 0.00 +0.372 C ATOM 39 F LIG 1 6.115 0.637 1.096 0.00 0.00 -0.204 F ATOM 40 F LIG 1 5.490 1.758 -0.652 0.00 0.00 -0.204 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 5