REMARK Name = BDB025778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.612 -0.911 0.464 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.800 0.235 0.662 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.567 0.104 0.931 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.166 -1.162 1.018 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.349 -2.285 0.834 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.860 -3.524 0.928 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.014 -2.169 0.558 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.648 -3.019 -2.073 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.266 -1.630 -1.866 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.518 -1.785 -1.081 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.628 -1.084 -1.732 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.373 -1.357 0.337 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.362 -2.134 1.213 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.939 -1.565 0.895 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.977 -0.732 0.149 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.231 -0.615 -1.308 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.610 -1.280 1.319 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.187 -0.411 2.413 0.00 0.00 +0.051 C ATOM 19 C LIG 1 4.593 -0.872 2.841 0.00 0.00 +0.089 C ATOM 20 N LIG 1 5.486 -1.199 1.716 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 4.884 -2.273 0.908 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.408 -2.129 0.644 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 5.805 -0.007 0.917 0.00 0.00 +0.123 C BRANCH 23 24 ATOM 24 C LIG 1 7.015 -0.256 0.080 0.00 0.00 +0.004 A ATOM 25 C LIG 1 7.140 -0.171 -1.293 0.00 0.00 +0.112 A ATOM 26 N LIG 1 8.439 -0.473 -1.580 0.00 0.00 -0.274 N ATOM 27 C LIG 1 9.052 -0.521 -2.885 0.00 0.00 +0.172 C ATOM 28 N LIG 1 9.180 -0.742 -0.492 0.00 0.00 -0.180 NA ATOM 29 C LIG 1 8.312 -0.616 0.516 0.00 0.00 +0.139 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.468 1.477 0.591 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.464 1.362 0.416 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.952 2.733 0.775 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.198 3.047 1.050 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.991 3.790 0.635 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.476 4.270 -0.653 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.420 5.232 -0.681 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.963 5.797 0.581 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.831 6.659 0.566 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.431 5.288 1.739 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.789 5.686 2.601 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.466 4.313 1.776 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -1.889 3.693 -1.903 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.207 2.381 -2.041 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.351 4.312 -3.021 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.539 3.788 -1.940 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7