@MOLECULE (2e)-3-{6-[(2e)-2-buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11h-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butenoic acid 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0600 0.6938 -1.3332 O.3 1 UNL1111111111 -0.2870 2 O 0.1406 -1.9130 -1.2517 O.3 1 UNL1111111111 -0.3550 3 O -3.5642 -3.6613 0.9028 O.3 1 UNL1111111111 -0.2877 4 O 1.3023 4.0633 1.0411 O.3 1 UNL1111111111 -0.4495 5 O 2.2149 -1.5127 -1.6652 O.2 1 UNL1111111111 -0.4032 6 O -1.0485 4.4553 -0.0052 O.2 1 UNL1111111111 -0.5236 7 O 6.8310 -0.3700 -0.4112 O.3 1 UNL1111111111 -0.5551 8 O 5.8335 -1.8161 0.9547 O.2 1 UNL1111111111 -0.5222 9 C -1.6752 -0.3889 -0.7160 C.ar 1 UNL1111111111 0.0012 10 C -1.0618 -1.6466 -0.6758 C.ar 1 UNL1111111111 0.2119 11 C -2.9527 -0.1925 -0.1962 C.ar 1 UNL1111111111 0.0526 12 C 1.1366 0.2247 -0.4636 C.ar 1 UNL1111111111 -0.3689 13 C 0.0562 1.0859 -0.6366 C.ar 1 UNL1111111111 0.3959 14 C -1.7149 -2.7437 -0.1163 C.ar 1 UNL1111111111 -0.1064 15 C 2.2463 0.6815 0.2856 C.ar 1 UNL1111111111 0.1781 16 C -3.0153 -2.5320 0.3890 C.ar 1 UNL1111111111 0.2424 17 C -3.6313 -1.2821 0.3540 C.ar 1 UNL1111111111 -0.3207 18 C 0.0677 2.4126 -0.1829 C.ar 1 UNL1111111111 -0.4515 19 C -3.5912 1.1334 -0.2279 C.2 1 UNL1111111111 -0.0223 20 C 1.2271 -1.0639 -1.1488 C.2 1 UNL1111111111 0.6232 21 C 2.2794 1.9643 0.7961 C.ar 1 UNL1111111111 -0.3445 22 C 1.1987 2.8362 0.5457 C.ar 1 UNL1111111111 0.4547 23 C 3.3830 -0.2251 0.5571 C.2 1 UNL1111111111 0.1310 24 C -1.0924 -4.0890 -0.0553 C.3 1 UNL1111111111 -0.4131 25 C -4.1044 1.5325 -1.5683 C.3 1 UNL1111111111 -0.4385 26 C -3.6848 1.8603 0.8940 C.2 1 UNL1111111111 -0.1475 27 C 3.0825 -1.3740 1.4455 C.3 1 UNL1111111111 -0.4703 28 C -1.0455 3.3164 -0.4443 C.2 1 UNL1111111111 0.4205 29 C 4.5867 0.0298 0.0192 C.2 1 UNL1111111111 -0.3069 30 C -4.2960 3.2119 0.9797 C.3 1 UNL1111111111 -0.4471 31 C -4.8754 -3.5563 1.4438 C.3 1 UNL1111111111 -0.2082 32 C 5.7418 -0.8308 0.2640 C.2 1 UNL1111111111 0.6608 33 H -4.6323 -1.1339 0.7480 H 1 UNL1111111111 0.1764 34 H 3.1241 2.3265 1.3834 H 1 UNL1111111111 0.1993 35 H -1.0547 -4.4681 0.9780 H 1 UNL1111111111 0.1602 36 H -1.6704 -4.8220 -0.6415 H 1 UNL1111111111 0.1638 37 H -0.0641 -4.1010 -0.4510 H 1 UNL1111111111 0.1742 38 H -4.3650 2.5967 -1.6290 H 1 UNL1111111111 0.1539 39 H -5.0098 0.9607 -1.8252 H 1 UNL1111111111 0.1603 40 H -3.3662 1.3287 -2.3614 H 1 UNL1111111111 0.1687 41 H -3.2849 1.4806 1.8363 H 1 UNL1111111111 0.1505 42 H 3.8134 -1.4570 2.2716 H 1 UNL1111111111 0.1905 43 H 3.1744 -2.3310 0.8937 H 1 UNL1111111111 0.1965 44 H 2.0804 -1.3422 1.8909 H 1 UNL1111111111 0.1614 45 H -1.8919 2.9607 -1.0507 H 1 UNL1111111111 0.1530 46 H 4.7656 0.8794 -0.6460 H 1 UNL1111111111 0.1983 47 H -5.1744 3.3231 0.3298 H 1 UNL1111111111 0.1540 48 H -4.6219 3.4526 2.0009 H 1 UNL1111111111 0.1517 49 H -3.5729 3.9930 0.6862 H 1 UNL1111111111 0.1710 50 H 0.4653 4.6246 0.8185 H 1 UNL1111111111 0.3909 51 H -4.8957 -2.8687 2.2948 H 1 UNL1111111111 0.1370 52 H -5.0668 -4.5856 1.7779 H 1 UNL1111111111 0.1542 53 H -5.5957 -3.2655 0.6728 H 1 UNL1111111111 0.1381 54 H 7.6335 -0.9333 -0.2870 H 1 UNL1111111111 0.3530 @BOND 1 1 9 1 2 1 13 1 3 2 10 1 4 2 20 1 5 3 16 1 6 3 31 1 7 4 22 1 8 4 50 1 9 5 20 2 10 6 28 2 11 7 32 1 12 7 54 1 13 8 32 2 14 9 10 ar 15 9 11 ar 16 10 14 ar 17 11 17 ar 18 11 19 1 19 12 13 ar 20 12 15 ar 21 12 20 1 22 13 18 ar 23 14 16 ar 24 14 24 1 25 15 21 ar 26 15 23 1 27 16 17 ar 28 17 33 1 29 18 22 ar 30 18 28 1 31 19 25 1 32 19 26 2 33 21 22 ar 34 21 34 1 35 23 27 1 36 23 29 2 37 24 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 26 30 1 44 26 41 1 45 27 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 29 32 1 50 29 46 1 51 30 47 1 52 30 48 1 53 30 49 1 54 31 51 1 55 31 52 1 56 31 53 1