REMARK Name = BDB058817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.147 -0.390 -0.375 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.640 -0.054 -1.645 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.885 0.731 -2.512 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.359 1.205 -2.096 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.862 0.887 -0.830 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.103 0.092 0.033 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 2.089 -2.545 0.427 0.00 0.00 +0.037 C ATOM 8 C LIG 1 1.944 -1.211 0.540 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 3.043 -3.184 1.355 0.00 0.00 +0.333 C ATOM 10 O LIG 1 2.747 -4.098 2.106 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 4.285 -2.667 1.255 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 4.400 -2.018 0.515 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 1.412 -3.461 -0.553 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -0.577 -4.940 -1.010 0.00 0.00 +0.004 C ATOM 15 C LIG 1 0.099 -4.023 -0.002 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 2.841 -0.578 -2.046 0.00 0.00 -0.490 OA BRANCH 16 17 ATOM 17 C LIG 1 3.846 0.432 -2.181 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 5.223 -0.191 -1.878 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 5.442 -0.646 -0.473 0.00 0.00 -0.297 NA ATOM 20 C LIG 1 5.391 0.484 0.487 0.00 0.00 +0.100 C ATOM 21 C LIG 1 6.498 1.562 0.337 0.00 0.00 +0.099 C ATOM 22 N LIG 1 7.728 1.078 -0.315 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 8.870 1.926 0.005 0.00 0.00 +0.105 C ATOM 24 C LIG 1 7.974 -0.327 0.035 0.00 0.00 +0.099 C ATOM 25 C LIG 1 6.801 -1.264 -0.372 0.00 0.00 +0.100 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 26 ATOM 26 O LIG 1 -2.094 1.416 -0.561 0.00 0.00 -0.487 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.714 1.033 0.666 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 C LIG 1 -4.074 1.683 0.736 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -5.239 0.911 0.826 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -6.521 1.509 0.901 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -6.624 2.913 0.885 0.00 0.00 +0.075 A ATOM 32 N LIG 1 -7.801 3.554 0.953 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 -8.948 2.827 1.035 0.00 0.00 +0.148 A ATOM 34 C LIG 1 -8.939 1.434 1.062 0.00 0.00 +0.078 A ATOM 35 C LIG 1 -5.463 3.667 0.795 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -7.719 0.766 0.993 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -4.200 3.073 0.722 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -10.286 3.548 1.125 0.00 0.00 +0.434 C ATOM 39 F LIG 1 -10.863 3.420 2.356 0.00 0.00 -0.164 F ATOM 40 F LIG 1 -11.204 3.051 0.243 0.00 0.00 -0.164 F ATOM 41 F LIG 1 -10.227 4.887 0.877 0.00 0.00 -0.164 F ENDBRANCH 33 38 BRANCH 36 42 ATOM 42 O LIG 1 -7.587 -0.601 1.012 0.00 0.00 -0.494 OA ATOM 43 C LIG 1 -8.773 -1.384 1.062 0.00 0.00 +0.277 C ENDBRANCH 36 42 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 14