REMARK Name = BDB031385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.787 -0.124 1.516 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.509 0.339 2.068 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.548 -0.792 2.224 0.00 0.00 +0.120 C ATOM 4 N LIG 1 1.884 -1.388 0.912 0.00 0.00 -0.324 N ATOM 5 C LIG 1 0.757 -1.421 -0.055 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -0.613 -1.316 0.657 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.119 -1.093 0.312 0.00 0.00 +0.085 A ATOM 8 C LIG 1 3.906 0.052 0.548 0.00 0.00 +0.235 A ATOM 9 F LIG 1 3.450 1.006 1.376 0.00 0.00 -0.182 F ATOM 10 N LIG 1 5.097 0.326 -0.036 0.00 0.00 -0.213 NA ATOM 11 C LIG 1 5.551 -0.599 -0.918 0.00 0.00 +0.129 A ATOM 12 C LIG 1 4.871 -1.764 -1.240 0.00 0.00 +0.035 A ATOM 13 C LIG 1 3.648 -2.003 -0.617 0.00 0.00 +0.030 A BRANCH 11 14 ATOM 14 C LIG 1 6.869 -0.301 -1.560 0.00 0.00 +0.263 C ATOM 15 N LIG 1 7.449 0.881 -1.145 0.00 0.00 -0.303 N ATOM 16 H LIG 1 6.923 1.400 -0.444 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 7.376 -1.056 -2.381 0.00 0.00 -0.269 OA BRANCH 15 18 ATOM 18 C LIG 1 8.751 1.346 -1.654 0.00 0.00 +0.124 C ATOM 19 C LIG 1 9.969 0.516 -1.228 0.00 0.00 +0.184 C ATOM 20 O LIG 1 10.620 1.681 -0.660 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 9.415 2.463 -0.841 0.00 0.00 +0.184 C ENDBRANCH 15 18 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.485 0.988 0.858 0.00 0.00 +0.122 C BRANCH 22 33 ATOM 23 C LIG 1 -10.066 -0.738 -1.427 0.00 0.00 +0.067 C ATOM 24 C LIG 1 -9.017 -0.411 -0.431 0.00 0.00 +0.061 A ATOM 25 N LIG 1 -7.741 -0.266 -0.819 0.00 0.00 -0.171 NA ATOM 26 N LIG 1 -7.083 0.021 0.325 0.00 0.00 -0.225 N ATOM 27 C LIG 1 -7.901 0.063 1.420 0.00 0.00 +0.132 A ATOM 28 C LIG 1 -7.391 0.354 2.728 0.00 0.00 +0.275 A ATOM 29 N LIG 1 -6.033 0.583 2.784 0.00 0.00 -0.317 N ATOM 30 H LIG 1 -5.640 0.787 3.696 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 -5.184 0.539 1.661 0.00 0.00 +0.104 A ATOM 32 C LIG 1 -3.819 0.781 1.798 0.00 0.00 +0.153 A ATOM 33 C LIG 1 -2.965 0.737 0.688 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -3.510 0.455 -0.579 0.00 0.00 +0.010 A ATOM 35 C LIG 1 -4.878 0.212 -0.730 0.00 0.00 +0.030 A ATOM 36 F LIG 1 -3.328 1.075 3.012 0.00 0.00 -0.203 F ATOM 37 O LIG 1 -8.079 0.404 3.742 0.00 0.00 -0.266 OA ATOM 38 C LIG 1 -5.701 0.255 0.395 0.00 0.00 +0.092 A ATOM 39 C LIG 1 -9.169 -0.214 0.961 0.00 0.00 +0.058 A ENDBRANCH 22 33 ENDBRANCH 1 22 TORSDOF 5