@MOLECULE (2r,3s)-2-(3,4-dihydroxybenzyl)-2-hydroxy-3-{[(2e)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]oxy}succinic acid 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6880 1.9498 0.1572 O.3 1 UNL11 -0.5298 2 O 0.1917 1.7853 -0.3673 O.3 1 UNL11 -0.4092 3 O 1.0349 0.1008 1.6590 O.3 1 UNL11 -0.5654 4 O 3.0616 0.6033 2.4561 O.2 1 UNL11 -0.4637 5 O 1.8100 4.5338 -0.9226 O.3 1 UNL11 -0.5421 6 O 1.9593 2.8639 -2.3986 O.2 1 UNL11 -0.4801 7 O 4.2841 -3.8900 1.1073 O.3 1 UNL11 -0.4188 8 O 6.5629 -3.5453 -0.1421 O.3 1 UNL11 -0.4200 9 O -0.6103 2.2205 1.6994 O.2 1 UNL11 -0.4922 10 O -7.6708 -1.8509 -0.7521 O.3 1 UNL11 -0.2523 11 O -7.8319 0.1929 0.7900 O.3 1 UNL11 -0.4290 12 C 2.4643 1.2689 0.1694 C.3 1 UNL11 0.2218 13 C 2.4040 0.1821 -0.9090 C.3 1 UNL11 -0.3360 14 C 1.4221 2.3990 -0.0403 C.3 1 UNL11 0.0268 15 C 3.5145 -0.8021 -0.7305 C.ar 1 UNL11 -0.0013 16 C 2.2713 0.6507 1.5573 C.2 1 UNL11 0.5776 17 C 1.7680 3.2266 -1.2716 C.2 1 UNL11 0.6338 18 C 3.3334 -1.9019 0.1203 C.ar 1 UNL11 -0.2779 19 C 4.7241 -0.6184 -1.3906 C.ar 1 UNL11 -0.1664 20 C 4.3738 -2.8004 0.3047 C.ar 1 UNL11 0.2036 21 C 5.7751 -1.5242 -1.2133 C.ar 1 UNL11 -0.2483 22 C 5.6043 -2.6127 -0.3691 C.ar 1 UNL11 0.1904 23 C -0.7610 1.7068 0.6224 C.2 1 UNL11 0.6303 24 C -1.9068 0.9618 0.0999 C.2 1 UNL11 -0.2974 25 C -2.9903 0.7762 0.8690 C.2 1 UNL11 -0.0149 26 C -4.1759 0.0545 0.4206 C.ar 1 UNL11 -0.0559 27 C -5.4388 0.4944 0.8586 C.ar 1 UNL11 -0.2435 28 C -4.0782 -1.0492 -0.4201 C.ar 1 UNL11 -0.1183 29 C -6.5739 -0.1698 0.4305 C.ar 1 UNL11 0.1862 30 C -6.4765 -1.2993 -0.4285 C.ar 1 UNL11 0.1728 31 C -5.2246 -1.7315 -0.8425 C.ar 1 UNL11 -0.2593 32 C -7.6387 -2.9605 -1.6429 C.3 1 UNL11 -0.2202 33 H 2.4530 0.6583 -1.9182 H 1 UNL11 0.1994 34 H 1.4076 -0.3138 -0.8890 H 1 UNL11 0.1860 35 H 1.3419 3.0510 0.8703 H 1 UNL11 0.2041 36 H 4.4393 1.3362 0.3571 H 1 UNL11 0.3513 37 H 2.3833 -2.0442 0.6297 H 1 UNL11 0.1686 38 H 4.8592 0.2334 -2.0576 H 1 UNL11 0.1667 39 H 6.7150 -1.3736 -1.7372 H 1 UNL11 0.1624 40 H 0.8050 -0.1933 2.5762 H 1 UNL11 0.3616 41 H 2.0546 5.1390 -1.6667 H 1 UNL11 0.3560 42 H -1.8235 0.5952 -0.9236 H 1 UNL11 0.1905 43 H 3.4213 -3.9026 1.5954 H 1 UNL11 0.3164 44 H -3.0354 1.1812 1.8896 H 1 UNL11 0.1703 45 H 7.3970 -3.3285 -0.6310 H 1 UNL11 0.3162 46 H -5.5172 1.3550 1.5190 H 1 UNL11 0.1681 47 H -3.1007 -1.4005 -0.7517 H 1 UNL11 0.1600 48 H -5.1179 -2.5957 -1.4928 H 1 UNL11 0.1669 49 H -7.8250 0.9940 1.3739 H 1 UNL11 0.3208 50 H -7.2178 -2.6767 -2.6118 H 1 UNL11 0.1371 51 H -7.1034 -3.8060 -1.2012 H 1 UNL11 0.1363 52 H -8.7083 -3.1957 -1.7449 H 1 UNL11 0.1602 @BOND 1 1 36 1 2 2 14 1 3 2 23 1 4 3 16 1 5 3 40 1 6 4 16 2 7 5 17 1 8 5 41 1 9 6 17 2 10 7 20 1 11 7 43 1 12 8 22 1 13 8 45 1 14 9 23 2 15 10 30 1 16 10 32 1 17 11 29 1 18 11 49 1 19 12 1 1 20 12 13 1 21 12 14 1 22 12 16 1 23 13 15 1 24 13 33 1 25 13 34 1 26 14 17 1 27 14 35 1 28 15 18 ar 29 15 19 ar 30 18 20 ar 31 18 37 1 32 19 21 ar 33 19 38 1 34 20 22 ar 35 21 22 ar 36 21 39 1 37 23 24 1 38 24 25 2 39 24 42 1 40 25 26 1 41 25 44 1 42 26 27 ar 43 26 28 ar 44 27 29 ar 45 27 46 1 46 28 31 ar 47 28 47 1 48 29 30 ar 49 30 31 ar 50 31 48 1 51 32 50 1 52 32 51 1 53 32 52 1