REMARK Name = BDB022936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.435 -0.120 -2.823 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.111 0.165 -1.418 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.091 -1.051 -0.584 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.048 -2.063 -0.667 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -0.767 -3.219 -0.339 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 1.230 -1.492 -0.111 0.00 0.00 +0.163 C ATOM 7 C LIG 1 2.229 -0.393 0.164 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.950 0.918 -0.165 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.941 1.825 0.130 0.00 0.00 +0.120 A ATOM 10 N LIG 1 4.124 1.488 0.672 0.00 0.00 -0.222 NA ATOM 11 C LIG 1 4.327 0.191 0.947 0.00 0.00 +0.220 A ATOM 12 N LIG 1 3.412 -0.763 0.707 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 0.631 1.326 -0.732 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -2.481 -1.710 -1.096 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.270 -1.189 0.135 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.732 -1.690 0.114 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.822 -3.153 0.159 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.182 -3.608 -0.117 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.827 -3.844 -0.668 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.165 -2.948 -1.716 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -3.233 0.328 0.277 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -3.784 1.177 -0.699 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -3.750 2.574 -0.549 0.00 0.00 +0.055 A ATOM 24 C LIG 1 -3.150 3.121 0.593 0.00 0.00 +0.012 A ATOM 25 C LIG 1 -2.608 2.289 1.571 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.649 0.904 1.414 0.00 0.00 +0.004 A BRANCH 23 27 ATOM 27 C LIG 1 -4.313 3.472 -1.624 0.00 0.00 +0.417 C ATOM 28 F LIG 1 -5.358 2.913 -2.295 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -4.767 4.664 -1.148 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.381 3.775 -2.571 0.00 0.00 -0.166 F ENDBRANCH 23 27 ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 31 ATOM 31 N LIG 1 5.519 -0.267 1.510 0.00 0.00 -0.281 N ATOM 32 H LIG 1 5.425 -1.269 1.626 0.00 0.00 +0.155 HD BRANCH 31 33 ATOM 33 C LIG 1 6.646 0.372 1.877 0.00 0.00 +0.071 A ATOM 34 C LIG 1 6.953 1.706 1.790 0.00 0.00 +0.131 A ATOM 35 N LIG 1 8.214 1.837 2.293 0.00 0.00 -0.273 N ATOM 36 C LIG 1 8.978 3.055 2.411 0.00 0.00 +0.172 C ATOM 37 N LIG 1 8.755 0.673 2.704 0.00 0.00 -0.178 NA ATOM 38 C LIG 1 7.793 -0.219 2.448 0.00 0.00 +0.157 A ENDBRANCH 31 33 ENDBRANCH 11 31 TORSDOF 5