REMARK Name = BDB058445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.223 -0.308 0.652 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.142 0.522 0.325 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.167 0.075 0.510 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -1.413 -1.183 1.067 0.00 0.00 +0.162 A ATOM 5 C LIG 1 -0.345 -2.030 1.355 0.00 0.00 +0.050 A ATOM 6 C LIG 1 0.968 -1.594 1.151 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.641 0.153 0.411 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 N LIG 1 3.006 -0.155 -0.963 0.00 0.00 -0.340 N ATOM 9 H LIG 1 2.597 -1.028 -1.285 0.00 0.00 +0.146 HD BRANCH 8 12 ATOM 10 C LIG 1 6.548 0.993 -1.255 0.00 0.00 +0.061 A ATOM 11 C LIG 1 5.249 0.843 -0.749 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.330 -0.000 -1.381 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.729 -0.617 -2.579 0.00 0.00 +0.023 A ATOM 14 C LIG 1 6.018 -0.454 -3.099 0.00 0.00 +0.003 A ATOM 15 C LIG 1 6.936 0.350 -2.434 0.00 0.00 +0.015 A BRANCH 10 17 ATOM 16 O LIG 1 7.166 2.955 -0.069 0.00 0.00 -0.245 OA ATOM 17 C LIG 1 7.484 1.872 -0.525 0.00 0.00 +0.337 C BRANCH 17 18 ATOM 18 O LIG 1 8.708 1.323 -0.378 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 8.770 0.393 -0.662 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 20 ATOM 20 O LIG 1 -2.185 0.915 0.151 0.00 0.00 -0.484 OA BRANCH 20 21 ATOM 21 C LIG 1 -2.709 0.556 -1.135 0.00 0.00 +0.264 C BRANCH 21 22 ATOM 22 C LIG 1 -2.495 1.709 -2.088 0.00 0.00 -0.010 A ATOM 23 C LIG 1 -1.384 1.721 -2.948 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -1.171 2.797 -3.808 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -2.065 3.864 -3.806 0.00 0.00 +0.123 A ATOM 26 F LIG 1 -1.858 4.901 -4.630 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -3.164 3.876 -2.955 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -3.378 2.801 -2.093 0.00 0.00 +0.010 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 3 20 BRANCH 4 29 ATOM 29 O LIG 1 -2.665 -1.682 1.301 0.00 0.00 -0.484 OA BRANCH 29 30 ATOM 30 C LIG 1 -3.443 -0.843 2.161 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 -4.233 -1.740 3.084 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -5.392 -2.386 2.626 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -6.104 -3.239 3.472 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -5.653 -3.452 4.770 0.00 0.00 +0.123 A ATOM 35 F LIG 1 -6.330 -4.278 5.577 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.505 -2.829 5.239 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.793 -1.974 4.397 0.00 0.00 +0.010 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 11