REMARK Name = BDB025674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.777 -0.900 -0.794 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -0.568 0.330 -0.133 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.521 0.492 0.724 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.429 -0.561 0.954 0.00 0.00 -0.001 A ATOM 5 C LIG 1 1.219 -1.799 0.304 0.00 0.00 +0.064 A ATOM 6 C LIG 1 0.119 -1.949 -0.565 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -2.268 -2.550 -4.782 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -2.616 -1.219 -4.098 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -3.958 -1.195 -3.490 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.064 -1.285 -4.426 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.094 -1.967 -2.234 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.806 -3.320 -2.366 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.748 -2.176 -1.468 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.876 -1.010 -1.672 0.00 0.00 -0.325 N ATOM 15 C LIG 1 -1.487 -0.806 -3.092 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.553 -0.329 1.862 0.00 0.00 +0.019 A ATOM 17 C LIG 1 3.816 0.017 1.434 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.864 0.239 2.256 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.662 0.122 3.579 0.00 0.00 +0.218 A ATOM 20 N LIG 1 3.462 -0.198 4.093 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.443 -0.411 3.234 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 5.724 0.375 4.450 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.050 0.195 3.839 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.148 0.580 4.842 0.00 0.00 +0.179 C ATOM 25 O LIG 1 8.020 -0.149 6.073 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 6.748 0.137 6.678 0.00 0.00 +0.179 C ATOM 27 C LIG 1 5.581 -0.268 5.765 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 -1.531 1.327 -0.393 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.251 0.998 -1.037 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.614 2.589 0.133 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.868 3.118 0.944 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.805 3.325 -0.372 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -2.844 3.992 -1.668 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -3.973 4.624 -2.047 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.162 4.646 -1.159 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.196 5.207 -1.498 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.019 4.004 0.046 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.827 4.031 0.659 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.873 3.360 0.440 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -1.615 3.972 -2.522 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -1.764 4.713 -3.653 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.310 2.716 -2.934 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.527 4.463 -1.883 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 BRANCH 5 44 ATOM 44 C LIG 1 2.152 -2.973 0.511 0.00 0.00 +0.418 C ATOM 45 F LIG 1 1.743 -4.105 -0.133 0.00 0.00 -0.166 F ATOM 46 F LIG 1 3.409 -2.728 0.052 0.00 0.00 -0.166 F ATOM 47 F LIG 1 2.277 -3.325 1.819 0.00 0.00 -0.166 F ENDBRANCH 5 44 TORSDOF 7