@MOLECULE 3-oxo-3h-spiro[2-benzofuran-1,9'-xanthen]-3'-yl 4-[(diaminomethylene)amino]benzoate 55 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.0584 -0.5426 1.5128 O.3 1 UNL1 -0.3807 2 O -1.7874 2.3280 -0.0824 O.3 1 UNL1 -0.2749 3 O -5.4209 -2.1930 2.1616 O.2 1 UNL1 -0.4155 4 O 2.0278 -0.2612 0.0461 O.3 1 UNL1 -0.4270 5 O 2.3993 -2.0170 1.4220 O.2 1 UNL1 -0.4695 6 N 8.2920 -0.3145 -0.4546 N.pl3 1 UNL1 -0.5992 7 N 8.5249 2.0984 -0.2448 N.pl3 1 UNL1 -0.6702 8 N 10.3704 0.6857 -0.6971 N.pl3 1 UNL1 -0.6165 9 C -3.5842 0.0586 0.2733 C.3 1 UNL1 0.2754 10 C -4.2505 -0.7581 -0.8186 C.ar 1 UNL1 -0.0254 11 C -2.0995 -0.0701 0.2576 C.ar 1 UNL1 -0.2219 12 C -4.0479 1.4785 0.2704 C.ar 1 UNL1 -0.1736 13 C -5.0535 -1.7367 -0.2107 C.ar 1 UNL1 -0.1869 14 C -1.2982 1.0604 0.0841 C.ar 1 UNL1 0.2765 15 C -3.1343 2.5154 0.0918 C.ar 1 UNL1 0.2389 16 C -4.9252 -1.5908 1.2549 C.2 1 UNL1 0.5775 17 C -4.1662 -0.6536 -2.1909 C.ar 1 UNL1 -0.1497 18 C -1.4792 -1.3125 0.4195 C.ar 1 UNL1 -0.0119 19 C -5.3951 1.8034 0.4463 C.ar 1 UNL1 -0.0609 20 C -5.7933 -2.6286 -0.9606 C.ar 1 UNL1 -0.0597 21 C 0.0941 0.9910 0.0437 C.ar 1 UNL1 -0.3176 22 C -3.5238 3.8583 0.0533 C.ar 1 UNL1 -0.2336 23 C -0.0950 -1.4286 0.3787 C.ar 1 UNL1 -0.2826 24 C -4.9147 -1.5578 -2.9584 C.ar 1 UNL1 -0.0977 25 C 0.6681 -0.2732 0.1904 C.ar 1 UNL1 0.3308 26 C -5.8042 3.1321 0.4151 C.ar 1 UNL1 -0.2029 27 C -5.7145 -2.5268 -2.3561 C.ar 1 UNL1 -0.1756 28 C -4.8713 4.1542 0.2142 C.ar 1 UNL1 -0.0777 29 C 2.8379 -1.1688 0.6959 C.2 1 UNL1 0.6301 30 C 4.2380 -0.8944 0.3633 C.ar 1 UNL1 -0.2133 31 C 5.2154 -1.7018 0.9628 C.ar 1 UNL1 -0.0324 32 C 4.6072 0.1269 -0.5148 C.ar 1 UNL1 -0.0134 33 C 6.5566 -1.4789 0.7024 C.ar 1 UNL1 -0.2351 34 C 5.9497 0.3625 -0.7794 C.ar 1 UNL1 -0.3094 35 C 6.9345 -0.4353 -0.1672 C.ar 1 UNL1 0.2865 36 C 8.9855 0.7906 -0.4706 C.cat 1 UNL1 0.5725 37 H 7.6067 2.1976 0.1581 H 1 UNL1 0.3082 38 H 9.1797 2.7912 0.0712 H 1 UNL1 0.3019 39 H 10.6917 -0.2398 -0.9543 H 1 UNL1 0.3121 40 H 10.8041 1.4191 -1.2290 H 1 UNL1 0.2937 41 H -3.5427 0.1004 -2.6659 H 1 UNL1 0.1675 42 H -2.0950 -2.2010 0.5807 H 1 UNL1 0.1656 43 H -6.1227 1.0072 0.6125 H 1 UNL1 0.1621 44 H -6.4153 -3.3857 -0.4841 H 1 UNL1 0.1663 45 H 0.7027 1.8800 -0.0908 H 1 UNL1 0.1920 46 H -2.7806 4.6376 -0.0936 H 1 UNL1 0.1732 47 H 0.3804 -2.4008 0.5041 H 1 UNL1 0.1956 48 H -4.8668 -1.4988 -4.0459 H 1 UNL1 0.1512 49 H -6.8550 3.3790 0.5506 H 1 UNL1 0.1584 50 H -6.2867 -3.2156 -2.9751 H 1 UNL1 0.1542 51 H -5.2037 5.1918 0.1895 H 1 UNL1 0.1507 52 H 4.9102 -2.5066 1.6397 H 1 UNL1 0.1746 53 H 3.8421 0.7433 -0.9963 H 1 UNL1 0.1715 54 H 7.3292 -2.1012 1.1527 H 1 UNL1 0.1794 55 H 6.2394 1.1371 -1.4849 H 1 UNL1 0.1685 @BOND 1 48 24 1 2 50 27 1 3 24 27 ar 4 24 17 ar 5 41 17 1 6 27 20 ar 7 17 10 ar 8 55 34 1 9 40 8 1 10 53 32 1 11 20 44 1 12 20 13 ar 13 39 8 1 14 10 13 ar 15 10 9 1 16 34 32 ar 17 34 35 ar 18 8 36 1 19 32 30 ar 20 36 6 2 21 36 7 1 22 6 35 1 23 7 38 1 24 7 37 1 25 13 16 1 26 35 33 ar 27 46 22 1 28 45 21 1 29 2 14 1 30 2 15 1 31 21 14 ar 32 21 25 ar 33 4 25 1 34 4 29 1 35 22 15 ar 36 22 28 ar 37 14 11 ar 38 15 12 ar 39 51 28 1 40 25 23 ar 41 28 26 ar 42 11 9 1 43 11 18 ar 44 12 9 1 45 12 19 ar 46 9 1 1 47 30 29 1 48 30 31 ar 49 23 18 ar 50 23 47 1 51 26 19 ar 52 26 49 1 53 18 42 1 54 19 43 1 55 29 5 2 56 33 31 ar 57 33 54 1 58 31 52 1 59 16 1 1 60 16 3 2