@MOLECULE iso-mallotochromanol 33 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.3744 -1.6908 -0.4509 O.2 1 UNL1 -0.3598 2 O 5.4095 -2.4269 -2.5015 O.3 1 UNL1 -0.1792 3 O 4.7874 1.7078 -0.2229 O.2 1 UNL1 -0.2641 4 O 0.5511 2.4348 1.5341 O.2 1 UNL1 -0.3613 5 O -3.1791 -1.5137 3.1135 O.2 1 UNL1 -0.5282 6 O -1.9284 1.0208 -2.0454 O.2 1 UNL1 -0.3759 7 O 3.1756 4.2481 1.4801 O.2 1 UNL1 -0.2669 8 O -5.9912 -0.2761 -0.1719 O.2 1 UNL1 -0.2851 9 O -4.9525 1.2020 -3.1258 O.2 1 UNL1 -0.2758 10 C 2.8622 -4.2806 0.7749 C.1 1 UNL1 -1.0085 11 C 4.7116 -1.7125 -1.9136 C.1 1 UNL1 0.5050 12 C 3.9530 -0.9037 -1.2511 C.1 1 UNL1 -0.3673 13 C 3.1431 -0.1295 -0.5844 C.2 1 UNL1 0.0598 14 C 1.7241 -0.5529 -0.2769 C.2 1 UNL1 0.4784 15 C 2.1768 -3.3073 1.2668 C.3 1 UNL1 0.5207 16 C 3.5114 -5.2635 0.2648 C.1 1 UNL1 0.4845 17 C 0.7889 0.4749 0.2462 C.2 1 UNL1 -0.3462 18 C 3.4788 1.1766 -0.0757 C.2 1 UNL1 0.2195 19 C -0.5018 0.2601 0.1891 C.1 1 UNL1 0.3835 20 C 1.2803 1.7540 0.8648 C.2 1 UNL1 0.5281 21 C 2.6756 2.0412 0.5766 C.3 1 UNL1 -0.3836 22 C -1.8039 0.0775 0.1175 C.2 1 UNL1 -0.2689 23 C 3.4947 3.2585 0.9046 C.2 1 UNL1 0.2343 24 C -2.5512 -0.5237 1.1705 C.ar 1 UNL1 -0.0890 25 C -2.5468 0.5479 -1.1291 C.2 1 UNL1 0.5158 26 C -3.9111 -0.6688 1.1588 C.ar 1 UNL1 -0.4549 27 C -3.9800 0.3583 -1.0617 C.2 1 UNL1 -0.4428 28 C -4.5922 -0.2085 0.0166 C.2 1 UNL1 0.3118 29 C 4.9083 2.8887 0.2929 C.3 1 UNL1 0.3385 30 C -4.3684 -1.3244 2.4504 C.ar 1 UNL1 0.5526 31 C -5.0447 0.6970 -2.0523 C.2 1 UNL1 0.2485 32 C -2.0433 -1.1400 2.5517 C.ar 1 UNL1 0.5281 33 C -6.3621 0.2121 -1.3171 C.3 1 UNL1 0.3484 @BOND 1 9 31 2 2 2 11 1 3 31 33 1 4 31 27 1 5 6 25 2 6 11 12 3 7 33 8 1 8 12 13 1 9 25 27 1 10 25 22 1 11 27 28 2 12 13 14 1 13 13 18 2 14 1 14 2 15 14 17 1 16 3 18 1 17 3 29 1 18 8 28 1 19 18 21 1 20 28 26 1 21 22 19 2 22 22 24 1 23 19 17 2 24 17 20 1 25 16 10 3 26 29 23 1 27 21 20 1 28 21 23 1 29 10 15 1 30 20 4 2 31 23 7 2 32 26 24 ar 33 26 30 ar 34 24 32 ar 35 30 5 ar 36 32 5 ar