REMARK Name = BDB065415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.757 -1.908 -1.840 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -0.578 -1.682 -1.143 0.00 0.00 -0.298 N ATOM 3 C LIG 1 0.450 -0.838 -1.759 0.00 0.00 +0.126 C ATOM 4 C LIG 1 1.872 -1.252 -1.355 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.054 -1.308 0.103 0.00 0.00 -0.294 N ATOM 6 C LIG 1 3.248 -1.045 0.764 0.00 0.00 +0.249 C ATOM 7 O LIG 1 3.322 -0.874 1.979 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.845 -1.483 0.909 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -0.259 -2.253 0.173 0.00 0.00 +0.126 C ATOM 10 O LIG 1 -1.965 -1.399 -2.942 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 4.494 -0.915 -0.011 0.00 0.00 +0.072 A ATOM 12 C LIG 1 4.968 -1.958 -0.799 0.00 0.00 +0.135 A ATOM 13 F LIG 1 4.295 -3.114 -0.895 0.00 0.00 -0.205 F ATOM 14 C LIG 1 6.157 -1.817 -1.507 0.00 0.00 +0.039 A ATOM 15 C LIG 1 6.889 -0.631 -1.408 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.448 0.416 -0.582 0.00 0.00 -0.041 A ATOM 17 C LIG 1 5.236 0.267 0.109 0.00 0.00 +0.020 A BRANCH 16 18 ATOM 18 C LIG 1 7.234 1.703 -0.466 0.00 0.00 +0.093 C BRANCH 18 19 ATOM 19 C LIG 1 8.717 1.490 -0.191 0.00 0.00 +0.074 A ATOM 20 C LIG 1 9.178 1.127 1.175 0.00 0.00 +0.011 A ATOM 21 C LIG 1 10.547 0.943 1.354 0.00 0.00 +0.050 A ATOM 22 C LIG 1 11.064 0.597 2.609 0.00 0.00 +0.014 A ATOM 23 C LIG 1 10.202 0.432 3.691 0.00 0.00 +0.001 A ATOM 24 C LIG 1 8.830 0.613 3.519 0.00 0.00 +0.001 A ATOM 25 C LIG 1 11.452 1.114 0.206 0.00 0.00 +0.272 A ATOM 26 O LIG 1 12.664 0.968 0.318 0.00 0.00 -0.266 OA ATOM 27 N LIG 1 10.859 1.445 -0.987 0.00 0.00 -0.242 N ATOM 28 H LIG 1 11.469 1.572 -1.789 0.00 0.00 +0.192 HD ATOM 29 C LIG 1 8.316 0.961 2.265 0.00 0.00 +0.010 A ATOM 30 N LIG 1 9.530 1.633 -1.197 0.00 0.00 -0.175 NA ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 6 11 BRANCH 1 31 ATOM 31 C LIG 1 -2.771 -2.839 -1.191 0.00 0.00 +0.099 C BRANCH 31 32 ATOM 32 C LIG 1 -4.051 -2.999 -2.019 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 -4.947 -1.763 -1.964 0.00 0.00 +0.263 C BRANCH 33 34 ATOM 34 O LIG 1 -5.385 -1.577 -0.617 0.00 0.00 -0.393 OA BRANCH 34 40 ATOM 35 O LIG 1 -8.928 3.303 2.088 0.00 0.00 -0.270 OA ATOM 36 C LIG 1 -8.413 3.306 0.983 0.00 0.00 +0.251 C ATOM 37 C LIG 1 -7.549 2.232 0.354 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -7.372 1.094 1.050 0.00 0.00 +0.074 C ATOM 39 C LIG 1 -6.558 -0.137 0.647 0.00 0.00 +0.133 C ATOM 40 N LIG 1 -6.071 -0.365 -0.528 0.00 0.00 -0.083 NA ATOM 41 C LIG 1 -6.508 -0.980 1.875 0.00 0.00 +0.027 A ATOM 42 C LIG 1 -7.288 -0.323 2.835 0.00 0.00 +0.041 A ATOM 43 C LIG 1 -7.485 -0.871 4.088 0.00 0.00 +0.024 A ATOM 44 C LIG 1 -6.850 -2.078 4.392 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -6.049 -2.726 3.438 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.875 -2.179 2.162 0.00 0.00 +0.012 A ATOM 47 N LIG 1 -7.870 0.824 2.318 0.00 0.00 -0.312 N ATOM 48 H LIG 1 -8.260 1.576 2.878 0.00 0.00 +0.152 HD ATOM 49 C LIG 1 -7.113 2.764 -0.950 0.00 0.00 +0.013 A ATOM 50 C LIG 1 -7.730 4.021 -1.077 0.00 0.00 +0.042 A ATOM 51 C LIG 1 -7.571 4.847 -2.177 0.00 0.00 +0.027 A ATOM 52 C LIG 1 -6.740 4.395 -3.198 0.00 0.00 +0.040 A ATOM 53 C LIG 1 -6.101 3.156 -3.081 0.00 0.00 +0.124 A ATOM 54 F LIG 1 -5.293 2.750 -4.069 0.00 0.00 -0.205 F ATOM 55 C LIG 1 -6.274 2.335 -1.963 0.00 0.00 +0.049 A ATOM 56 N LIG 1 -8.487 4.318 0.048 0.00 0.00 -0.281 N ATOM 57 H LIG 1 -9.001 5.171 0.208 0.00 0.00 +0.155 HD ENDBRANCH 34 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8