@MOLECULE methyl (1s,3r,4r,5r)-3-{[(2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4908 -0.9198 -0.2153 O.3 1 UNL1111111111 -0.4178 2 O 4.3214 -0.0173 1.4581 O.3 1 UNL1111111111 -0.5641 3 O 2.0251 -3.2462 -0.5670 O.3 1 UNL1111111111 -0.5297 4 O 4.3764 -2.5493 0.5284 O.3 1 UNL1111111111 -0.5694 5 O 4.8271 2.1320 -1.2339 O.3 1 UNL1111111111 -0.4055 6 O 4.5319 2.6666 0.9351 O.2 1 UNL1111111111 -0.4803 7 O -0.0514 -0.1237 1.8150 O.2 1 UNL1111111111 -0.5208 8 O -6.9336 2.2768 0.2321 O.3 1 UNL1111111111 -0.4446 9 O -8.0611 0.1111 -0.9747 O.3 1 UNL1111111111 -0.4874 10 C 3.9517 0.4271 0.1720 C.3 1 UNL1111111111 0.2600 11 C 1.8648 -0.9641 0.1753 C.3 1 UNL1111111111 0.1044 12 C 2.4316 0.4516 0.0237 C.3 1 UNL1111111111 -0.3980 13 C 4.6343 -0.5347 -0.8027 C.3 1 UNL1111111111 -0.3635 14 C 2.4997 -1.9500 -0.8259 C.3 1 UNL1111111111 0.0672 15 C 4.0452 -1.9433 -0.6989 C.3 1 UNL1111111111 0.1188 16 C 4.4708 1.8659 0.0422 C.2 1 UNL1111111111 0.5270 17 C -0.3994 -0.4961 0.7203 C.2 1 UNL1111111111 0.6111 18 C 5.3097 3.4502 -1.4869 C.3 1 UNL1111111111 -0.1680 19 C -1.7596 -0.5505 0.1743 C.2 1 UNL1111111111 -0.2900 20 C -2.7844 -0.0511 0.8788 C.2 1 UNL1111111111 -0.0273 21 C -4.1612 -0.0512 0.3885 C.ar 1 UNL1111111111 -0.0368 22 C -4.9269 1.1125 0.5444 C.ar 1 UNL1111111111 -0.1937 23 C -4.7045 -1.1828 -0.2209 C.ar 1 UNL1111111111 -0.1329 24 C -6.2329 1.1280 0.0705 C.ar 1 UNL1111111111 0.2025 25 C -6.0207 -1.1752 -0.6878 C.ar 1 UNL1111111111 -0.2360 26 C -6.7755 -0.0199 -0.5440 C.ar 1 UNL1111111111 0.1485 27 H 1.9457 -1.3387 1.2203 H 1 UNL1111111111 0.1601 28 H 2.1380 0.8749 -0.9585 H 1 UNL1111111111 0.1777 29 H 1.9656 1.1172 0.7830 H 1 UNL1111111111 0.1849 30 H 5.7241 -0.5791 -0.5818 H 1 UNL1111111111 0.1849 31 H 4.5530 -0.1521 -1.8399 H 1 UNL1111111111 0.1773 32 H 2.1568 -1.7491 -1.8644 H 1 UNL1111111111 0.1577 33 H 4.4937 -2.6365 -1.4490 H 1 UNL1111111111 0.1532 34 H 3.9282 0.5465 2.1664 H 1 UNL1111111111 0.3530 35 H 2.5189 -3.6393 0.1938 H 1 UNL1111111111 0.3329 36 H 4.3800 -1.8764 1.2489 H 1 UNL1111111111 0.3511 37 H 5.5576 3.4202 -2.5541 H 1 UNL1111111111 0.1472 38 H 6.1961 3.6525 -0.8757 H 1 UNL1111111111 0.1444 39 H 4.5242 4.1839 -1.2775 H 1 UNL1111111111 0.1426 40 H -1.8662 -0.9991 -0.8137 H 1 UNL1111111111 0.1880 41 H -2.6305 0.3978 1.8706 H 1 UNL1111111111 0.1769 42 H -4.5168 2.0018 1.0222 H 1 UNL1111111111 0.1831 43 H -4.1026 -2.0856 -0.3274 H 1 UNL1111111111 0.1657 44 H -6.4406 -2.0604 -1.1569 H 1 UNL1111111111 0.1626 45 H -7.8582 2.1826 -0.1224 H 1 UNL1111111111 0.3425 46 H -8.4194 -0.7397 -1.3261 H 1 UNL1111111111 0.3405 @BOND 1 1 11 1 2 1 17 1 3 2 10 1 4 2 34 1 5 3 14 1 6 3 35 1 7 4 15 1 8 4 36 1 9 5 16 1 10 5 18 1 11 6 16 2 12 7 17 2 13 8 24 1 14 8 45 1 15 9 26 1 16 9 46 1 17 10 12 1 18 10 13 1 19 10 16 1 20 11 12 1 21 11 14 1 22 11 27 1 23 12 28 1 24 12 29 1 25 13 15 1 26 13 30 1 27 13 31 1 28 14 15 1 29 14 32 1 30 15 33 1 31 17 19 1 32 18 37 1 33 18 38 1 34 18 39 1 35 19 20 2 36 19 40 1 37 20 21 1 38 20 41 1 39 21 22 ar 40 21 23 ar 41 22 24 ar 42 22 42 1 43 23 25 ar 44 23 43 1 45 24 26 ar 46 25 26 ar 47 25 44 1