REMARK Name = BDB010923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.467 0.821 0.346 0.00 0.00 +0.109 A ATOM 2 S LIG 1 0.217 -0.719 1.070 0.00 0.00 -0.067 S ATOM 3 C LIG 1 -1.477 -0.417 1.203 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -1.735 0.847 0.673 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -3.058 1.331 0.662 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -4.103 0.548 1.171 0.00 0.00 -0.031 A ATOM 7 C LIG 1 -3.809 -0.713 1.704 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -2.497 -1.235 1.734 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.633 1.529 0.190 0.00 0.00 -0.239 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.280 1.063 -0.159 0.00 0.00 -0.033 A ATOM 11 C LIG 1 3.003 0.620 0.262 0.00 0.00 +0.015 A ATOM 12 C LIG 1 1.806 1.280 -0.083 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.901 2.435 -0.872 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.137 2.905 -1.308 0.00 0.00 +0.001 A ATOM 15 C LIG 1 4.301 2.225 -0.956 0.00 0.00 +0.004 A BRANCH 10 19 ATOM 16 C LIG 1 8.255 -0.799 1.730 0.00 0.00 +0.007 C ATOM 17 C LIG 1 6.973 -0.012 1.953 0.00 0.00 -0.012 C ATOM 18 C LIG 1 6.701 1.169 1.001 0.00 0.00 +0.022 C ATOM 19 C LIG 1 5.648 0.302 0.222 0.00 0.00 +0.056 C ATOM 20 C LIG 1 5.668 -0.665 1.455 0.00 0.00 +0.022 C BRANCH 19 21 ATOM 21 C LIG 1 6.247 -0.372 -1.087 0.00 0.00 +0.144 A ATOM 22 N LIG 1 5.686 -1.358 -1.853 0.00 0.00 -0.320 N ATOM 23 C LIG 1 4.423 -2.018 -1.671 0.00 0.00 +0.151 C ATOM 24 C LIG 1 6.561 -1.588 -2.870 0.00 0.00 +0.224 A ATOM 25 N LIG 1 7.596 -0.792 -2.748 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 7.394 -0.018 -1.631 0.00 0.00 -0.134 NA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.229 -2.601 2.305 0.00 0.00 +0.419 C ATOM 28 F LIG 1 -1.359 -2.571 3.352 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -1.690 -3.456 1.392 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.346 -3.225 2.777 0.00 0.00 -0.166 F ENDBRANCH 8 27 BRANCH 6 31 ATOM 31 C LIG 1 -5.524 1.075 1.169 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 -6.476 0.145 0.546 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 -6.319 0.052 -0.924 0.00 0.00 +0.116 C ATOM 34 C LIG 1 -7.349 0.895 -1.708 0.00 0.00 +0.129 C ATOM 35 C LIG 1 -7.142 0.763 -3.211 0.00 0.00 +0.039 C ATOM 36 O LIG 1 -8.705 0.511 -1.424 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -8.878 -0.036 -0.110 0.00 0.00 +0.175 C ATOM 38 C LIG 1 -7.863 0.519 0.898 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 6 31 TORSDOF 6