@MOLECULE n-[(2z)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-3-hydroxy-l-tyrosine 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9300 -0.3798 -0.4464 O.3 1 UNL1111111111 -0.5590 2 OXT -4.8816 0.2838 1.6813 O.2 1 UNL1111111111 -0.4965 3 O 1.6712 2.8798 -2.1481 O.3 1 UNL1111111111 -0.4844 4 O 2.9157 3.1010 0.2724 O.3 1 UNL1111111111 -0.4610 5 O -1.4740 -2.1442 0.8250 O.2 1 UNL1111111111 -0.5040 6 O 3.0343 0.5417 -0.1411 O.3 1 UNL1111111111 -0.4554 7 O 4.1434 -1.1451 1.6854 O.3 1 UNL1111111111 -0.4844 8 N -2.3083 -0.6383 -0.6371 N.am 1 UNL1111111111 -0.5999 9 CA -2.7850 0.2202 0.4318 C.3 1 UNL1111111111 0.0453 10 C -2.5493 1.7141 0.1169 C.3 1 UNL1111111111 -0.3069 11 C -1.0883 2.0415 0.1310 C.ar 1 UNL1111111111 0.0132 12 C -0.4138 2.2616 -1.0758 C.ar 1 UNL1111111111 -0.2572 13 C -0.4120 2.1468 1.3458 C.ar 1 UNL1111111111 -0.1578 14 C -4.2838 0.0468 0.6669 C.2 1 UNL1111111111 0.5923 15 C 0.9286 2.6094 -1.0366 C.ar 1 UNL1111111111 0.1553 16 C 0.9393 2.4911 1.3848 C.ar 1 UNL1111111111 -0.1908 17 C -1.6530 -1.8239 -0.3298 C.2 1 UNL1111111111 0.6015 18 C 1.6118 2.7306 0.1905 C.ar 1 UNL1111111111 0.2211 19 C -1.2188 -2.6121 -1.5091 C.2 1 UNL1111111111 -0.2844 20 C 1.1516 -2.4652 -0.8382 C.ar 1 UNL1111111111 -0.0223 21 C 0.0659 -2.9083 -1.7207 C.2 1 UNL1111111111 -0.0574 22 C 1.6002 -1.1427 -0.9003 C.ar 1 UNL1111111111 -0.2093 23 C 1.7106 -3.3723 0.0614 C.ar 1 UNL1111111111 -0.1391 24 C 2.6140 -0.7397 -0.0378 C.ar 1 UNL1111111111 0.2154 25 C 2.7220 -2.9669 0.9348 C.ar 1 UNL1111111111 -0.2224 26 C 3.1647 -1.6530 0.8829 C.ar 1 UNL1111111111 0.1421 27 HA -2.2548 -0.0578 1.3982 H 1 UNL1111111111 0.2130 28 H -3.0116 1.9795 -0.8555 H 1 UNL1111111111 0.1569 29 H -3.0828 2.3382 0.8701 H 1 UNL1111111111 0.1741 30 H -2.5405 -0.3791 -1.5797 H 1 UNL1111111111 0.3179 31 H -0.9322 2.1692 -2.0236 H 1 UNL1111111111 0.1551 32 H -0.9391 1.9585 2.2806 H 1 UNL1111111111 0.1621 33 H 1.4717 2.5745 2.3300 H 1 UNL1111111111 0.1738 34 H -2.0213 -2.9574 -2.1576 H 1 UNL1111111111 0.1719 35 H 0.3851 -3.5154 -2.5736 H 1 UNL1111111111 0.1600 36 H -5.9002 -0.5190 -0.3088 H 1 UNL1111111111 0.3558 37 H 1.1631 -0.4260 -1.5914 H 1 UNL1111111111 0.1759 38 H 1.3415 -4.3957 0.1023 H 1 UNL1111111111 0.1614 39 H 1.1912 2.6396 -2.9748 H 1 UNL1111111111 0.3327 40 H 3.1448 -3.6708 1.6457 H 1 UNL1111111111 0.1613 41 H 3.3305 3.1112 -0.6322 H 1 UNL1111111111 0.3462 42 H 3.6308 0.7913 0.6206 H 1 UNL1111111111 0.3523 43 H 4.4171 -1.7929 2.3781 H 1 UNL1111111111 0.3358 @BOND 1 1 14 1 2 1 36 1 3 2 14 2 4 3 15 1 5 3 39 1 6 4 18 1 7 4 41 1 8 5 17 2 9 6 24 1 10 6 42 1 11 7 26 1 12 7 43 1 13 8 9 1 14 8 17 am 15 8 30 1 16 9 10 1 17 9 14 1 18 9 27 1 19 10 11 1 20 10 28 1 21 10 29 1 22 11 12 ar 23 11 13 ar 24 12 15 ar 25 12 31 1 26 13 16 ar 27 13 32 1 28 15 18 ar 29 16 18 ar 30 16 33 1 31 17 19 1 32 19 21 2 33 19 34 1 34 20 21 1 35 20 22 ar 36 20 23 ar 37 21 35 1 38 22 24 ar 39 22 37 1 40 23 25 ar 41 23 38 1 42 24 26 ar 43 25 26 ar 44 25 40 1