REMARK Name = BDB030585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.136 -0.779 0.005 0.00 0.00 +0.160 A ATOM 2 C LIG 1 1.206 -0.267 -0.728 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.150 1.006 -1.155 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.298 -1.095 -0.986 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.294 -2.365 -0.514 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.226 -2.767 0.189 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.144 -2.037 0.477 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.943 0.079 0.319 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -1.203 0.595 -0.533 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.129 -0.603 0.861 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 N LIG 1 -6.119 -0.023 0.229 0.00 0.00 -0.291 NA ATOM 12 C LIG 1 -5.006 0.140 -0.725 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -3.854 1.022 -0.220 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -3.260 0.438 1.092 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -4.360 -0.183 1.974 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -5.744 0.352 1.611 0.00 0.00 +0.088 C BRANCH 13 17 ATOM 17 O LIG 1 -2.858 1.174 -1.242 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -3.250 1.738 -1.936 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -2.681 1.542 1.827 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -1.756 1.597 1.502 0.00 0.00 +0.210 HD ENDBRANCH 14 19 BRANCH 11 21 ATOM 21 C LIG 1 -7.312 0.748 -0.212 0.00 0.00 +0.180 C BRANCH 21 25 ATOM 22 N LIG 1 -8.686 -1.040 0.730 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -7.831 -1.584 0.686 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.430 -1.355 1.337 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -8.567 0.311 0.549 0.00 0.00 +0.225 C ATOM 26 O LIG 1 -9.439 1.087 0.925 0.00 0.00 -0.275 OA ENDBRANCH 21 25 ENDBRANCH 11 21 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 3.408 -0.679 -1.760 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 3.498 0.672 -2.336 0.00 0.00 +0.075 C ATOM 29 C LIG 1 4.182 0.925 -3.655 0.00 0.00 +0.024 C ATOM 30 C LIG 1 2.694 1.050 -3.554 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 4.664 -1.401 -1.525 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 5.452 -0.821 -0.364 0.00 0.00 -0.030 A ATOM 33 C LIG 1 6.406 0.184 -0.580 0.00 0.00 +0.006 A ATOM 34 C LIG 1 7.123 0.727 0.489 0.00 0.00 +0.013 A ATOM 35 C LIG 1 6.904 0.274 1.798 0.00 0.00 +0.055 A ATOM 36 C LIG 1 5.942 -0.723 2.015 0.00 0.00 +0.013 A ATOM 37 C LIG 1 5.227 -1.266 0.945 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 7.660 0.878 2.955 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.817 0.019 4.001 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.918 1.281 2.618 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.040 1.977 3.464 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 12