REMARK Name = BDB041664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.458 -2.147 -0.561 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.248 -0.992 -0.448 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.829 0.270 -0.824 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -3.006 1.032 -0.880 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -4.078 0.325 -0.520 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.418 0.526 -1.218 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.488 -0.533 -0.555 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.572 -0.845 -0.039 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.090 -1.946 -0.845 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.648 -2.848 -1.258 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.097 1.992 -0.952 0.00 0.00 -0.033 A ATOM 12 C LIG 1 -0.034 2.623 0.316 0.00 0.00 -0.026 A ATOM 13 C LIG 1 0.347 3.983 0.379 0.00 0.00 +0.005 A ATOM 14 C LIG 1 0.617 4.726 -0.767 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.527 4.123 -2.010 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.180 2.776 -2.099 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 -0.290 1.923 1.640 0.00 0.00 +0.151 C BRANCH 17 18 ATOM 18 N LIG 1 -1.128 2.717 2.597 0.00 0.00 -0.268 N ATOM 19 C LIG 1 -0.722 2.488 4.004 0.00 0.00 +0.141 C BRANCH 18 20 ATOM 20 C LIG 1 -2.377 3.106 2.287 0.00 0.00 +0.169 C ATOM 21 N LIG 1 -3.455 3.447 2.041 0.00 0.00 -0.174 NA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.345 -1.620 0.870 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -3.732 -2.476 1.796 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -4.511 -3.202 2.700 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.899 -3.063 2.699 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.511 -2.189 1.803 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -5.738 -1.460 0.897 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 1.868 -0.487 -1.050 0.00 0.00 -0.299 N ATOM 29 H LIG 1 2.118 -1.217 -1.711 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.874 0.066 -0.289 0.00 0.00 +0.245 C ATOM 31 O LIG 1 2.674 0.614 0.789 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.261 -0.071 -0.815 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.327 0.004 0.092 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.655 -0.118 -0.349 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.900 -0.294 -1.720 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.842 -0.355 -2.628 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.524 -0.241 -2.179 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.797 -0.018 0.632 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.498 -0.539 1.854 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.918 -0.672 0.216 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.177 1.270 0.855 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -2.315 -3.634 -2.354 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -2.010 -3.472 -0.870 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9