REMARK Name = BDB039046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.475 -1.228 0.816 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.013 -0.408 -0.201 0.00 0.00 -0.260 N ATOM 3 C LIG 1 5.651 0.906 -0.403 0.00 0.00 +0.081 C ATOM 4 C LIG 1 7.067 0.755 -0.970 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.848 1.867 -1.312 0.00 0.00 +0.058 C ATOM 6 C LIG 1 3.360 1.733 -1.114 0.00 0.00 -0.039 A ATOM 7 C LIG 1 2.509 2.839 -1.144 0.00 0.00 +0.006 A ATOM 8 C LIG 1 1.125 2.688 -1.004 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.620 1.388 -0.852 0.00 0.00 +0.069 A ATOM 10 N LIG 1 -0.651 0.868 -0.688 0.00 0.00 -0.324 N ATOM 11 C LIG 1 -0.540 -0.513 -0.646 0.00 0.00 +0.114 A ATOM 12 N LIG 1 0.724 -0.877 -0.713 0.00 0.00 -0.232 NA ATOM 13 C LIG 1 1.453 0.273 -0.842 0.00 0.00 +0.094 A ATOM 14 C LIG 1 2.845 0.428 -0.964 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.814 -0.727 -0.979 0.00 0.00 +0.149 C ATOM 16 O LIG 1 6.387 -0.924 1.577 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.692 -1.477 -0.519 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.032 -1.711 0.960 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.173 -2.712 1.128 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -2.876 -4.037 0.420 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.527 -3.808 -1.055 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.377 -2.815 -1.211 0.00 0.00 +0.012 C BRANCH 20 23 ATOM 23 C LIG 1 -4.062 -4.966 0.552 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.884 -5.239 -0.306 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.159 -5.501 1.785 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.950 -6.078 1.733 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.268 -3.285 1.919 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.820 -2.419 0.877 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.892 1.638 -0.553 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -2.244 2.363 -1.856 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -1.859 2.565 0.681 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -3.227 3.059 1.096 0.00 0.00 -0.043 A ATOM 33 C LIG 1 -3.661 4.342 0.733 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -4.928 4.782 1.111 0.00 0.00 +0.159 A ATOM 35 F LIG 1 -5.329 6.010 0.752 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -5.768 3.958 1.848 0.00 0.00 +0.158 A ATOM 37 F LIG 1 -6.986 4.384 2.208 0.00 0.00 -0.202 F ATOM 38 C LIG 1 -5.353 2.684 2.219 0.00 0.00 +0.041 A ATOM 39 C LIG 1 -4.084 2.234 1.844 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7