REMARK Name = BDB054731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.878 -0.938 0.888 0.00 0.00 +0.174 C ATOM 2 C LIG 1 -0.225 -0.595 2.224 0.00 0.00 +0.052 C ENDROOT BRANCH 1 3 ATOM 3 O LIG 1 -2.241 -0.468 0.917 0.00 0.00 -0.488 OA BRANCH 3 7 ATOM 4 C LIG 1 -4.995 -3.593 0.599 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -4.712 -2.791 -0.515 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -3.810 -1.724 -0.411 0.00 0.00 +0.064 A ATOM 7 C LIG 1 -3.144 -1.489 0.795 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -3.445 -2.264 1.916 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -4.365 -3.310 1.818 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -7.418 -4.239 0.677 0.00 0.00 +0.009 C ATOM 11 C LIG 1 -5.988 -4.723 0.493 0.00 0.00 +0.032 C ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 C LIG 1 -3.568 -0.914 -1.623 0.00 0.00 +0.197 C ATOM 13 O LIG 1 -3.264 -1.502 -2.659 0.00 0.00 -0.287 OA BRANCH 12 14 ATOM 14 C LIG 1 -3.704 0.569 -1.620 0.00 0.00 +0.022 A ATOM 15 C LIG 1 -3.111 1.290 -2.667 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -3.211 2.682 -2.710 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -3.912 3.360 -1.713 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.519 2.648 -0.679 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.422 1.254 -0.633 0.00 0.00 +0.012 A ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 3 7 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.162 -0.301 -0.316 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 C LIG 1 -0.119 1.230 -0.304 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 0.866 1.728 0.603 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 2.158 1.852 0.175 0.00 0.00 +0.121 A ATOM 24 C LIG 1 3.023 2.423 1.113 0.00 0.00 +0.049 A ATOM 25 C LIG 1 4.376 2.604 0.818 0.00 0.00 +0.049 A ATOM 26 C LIG 1 4.875 2.184 -0.410 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.015 1.654 -1.367 0.00 0.00 +0.049 A ATOM 28 C LIG 1 2.660 1.473 -1.070 0.00 0.00 +0.049 A BRANCH 26 29 ATOM 29 O LIG 1 6.186 2.409 -0.722 0.00 0.00 -0.475 OA BRANCH 29 30 ATOM 30 C LIG 1 7.083 1.327 -0.418 0.00 0.00 +0.200 C ATOM 31 C LIG 1 6.923 0.182 -1.434 0.00 0.00 +0.067 C ATOM 32 C LIG 1 8.493 1.917 -0.613 0.00 0.00 +0.067 C BRANCH 30 33 ATOM 33 C LIG 1 7.027 0.755 1.016 0.00 0.00 +0.348 C ATOM 34 O LIG 1 6.832 -0.408 1.336 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 7.242 1.679 1.980 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 7.162 1.170 2.814 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13