@MOLECULE 7-acetyl-6-ethyl-3,5,8-trihydroxy-9,10-dioxo-9,10-dihydro-1,2-anthracenedicarboxylic acid 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7736 2.9422 -0.1836 O.3 1 UNL1111111111 -0.4041 2 O -2.2032 -2.4766 -0.0613 O.3 1 UNL1111111111 -0.4725 3 O 0.3457 -2.0971 -0.0099 O.2 1 UNL1111111111 -0.4943 4 O -0.2896 3.2144 -0.1117 O.2 1 UNL1111111111 -0.3702 5 O 4.6693 2.4504 0.0486 O.3 1 UNL1111111111 -0.4260 6 O -5.5426 -1.5668 0.7728 O.2 1 UNL1111111111 -0.4337 7 O 2.6075 -2.4332 1.3911 O.3 1 UNL1111111111 -0.5075 8 O 3.1600 -2.7349 -0.7657 O.2 1 UNL1111111111 -0.4612 9 O 5.7641 0.1095 -1.0957 O.3 1 UNL1111111111 -0.5212 10 O 5.6707 -0.8871 0.9023 O.2 1 UNL1111111111 -0.4664 11 C -1.3524 1.0981 -0.1065 C.ar 1 UNL1111111111 -0.1443 12 C -1.1620 -0.3031 -0.0696 C.ar 1 UNL1111111111 -0.2812 13 C 1.3494 0.0111 0.0092 C.ar 1 UNL1111111111 -0.1819 14 C -3.7908 0.7432 -0.1794 C.ar 1 UNL1111111111 0.0091 15 C 1.1746 1.3986 -0.0356 C.ar 1 UNL1111111111 0.0126 16 C -2.6471 1.5986 -0.1564 C.ar 1 UNL1111111111 0.2270 17 C -3.5967 -0.6170 -0.1424 C.ar 1 UNL1111111111 -0.2081 18 C 0.1802 -0.8854 -0.0159 C.2 1 UNL1111111111 0.5230 19 C -0.1941 2.0116 -0.0872 C.2 1 UNL1111111111 0.4445 20 C -2.2779 -1.1405 -0.0883 C.ar 1 UNL1111111111 0.3508 21 C -5.1587 1.3458 -0.2254 C.3 1 UNL1111111111 -0.2741 22 C 2.6398 -0.5251 0.0651 C.ar 1 UNL1111111111 0.0685 23 C 2.2690 2.2505 -0.0275 C.ar 1 UNL1111111111 -0.2729 24 C 3.7554 0.3066 0.0453 C.ar 1 UNL1111111111 -0.2010 25 C 3.5553 1.6965 0.0130 C.ar 1 UNL1111111111 0.3505 26 C -4.7460 -1.5722 -0.1303 C.2 1 UNL1111111111 0.5211 27 C -5.6280 1.6682 1.1951 C.3 1 UNL1111111111 -0.4357 28 C 2.8251 -2.0076 0.1280 C.2 1 UNL1111111111 0.6360 29 C -4.8470 -2.4964 -1.2987 C.3 1 UNL1111111111 -0.5415 30 C 5.1318 -0.2318 0.0526 C.2 1 UNL1111111111 0.6512 31 H -5.1873 2.2509 -0.8677 H 1 UNL1111111111 0.1446 32 H -5.8872 0.6522 -0.7020 H 1 UNL1111111111 0.1680 33 H 2.1230 3.3324 -0.0545 H 1 UNL1111111111 0.1941 34 H -5.7315 0.7425 1.7873 H 1 UNL1111111111 0.1794 35 H -6.6091 2.1563 1.1919 H 1 UNL1111111111 0.1518 36 H -4.9274 2.3159 1.7321 H 1 UNL1111111111 0.1469 37 H -3.7215 3.2374 -0.1214 H 1 UNL1111111111 0.3243 38 H -1.2288 -2.7879 -0.0040 H 1 UNL1111111111 0.3886 39 H -4.0922 -3.3004 -1.2172 H 1 UNL1111111111 0.2015 40 H -4.6697 -1.9880 -2.2545 H 1 UNL1111111111 0.1733 41 H -5.8315 -2.9849 -1.3455 H 1 UNL1111111111 0.1799 42 H 4.4734 3.4249 0.0036 H 1 UNL1111111111 0.3395 43 H 2.7030 -3.4180 1.4890 H 1 UNL1111111111 0.3574 44 H 6.6923 -0.2389 -1.1470 H 1 UNL1111111111 0.3543 @BOND 1 1 16 1 2 1 37 1 3 2 20 1 4 2 38 1 5 3 18 2 6 4 19 2 7 5 25 1 8 5 42 1 9 6 26 2 10 7 28 1 11 7 43 1 12 8 28 2 13 9 30 1 14 9 44 1 15 10 30 2 16 11 12 ar 17 11 16 ar 18 11 19 1 19 12 18 1 20 12 20 ar 21 13 15 ar 22 13 18 1 23 13 22 ar 24 14 16 ar 25 14 17 ar 26 14 21 1 27 15 19 1 28 15 23 ar 29 17 20 ar 30 17 26 1 31 21 27 1 32 21 31 1 33 21 32 1 34 22 24 ar 35 22 28 1 36 23 25 ar 37 23 33 1 38 24 25 ar 39 24 30 1 40 26 29 1 41 27 34 1 42 27 35 1 43 27 36 1 44 29 39 1 45 29 40 1 46 29 41 1