@MOLECULE [(2s)-2-{[(2e)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)prop-2-enoyl]amino}-3-hydroxypropyl][(methylsulfanyl)methyl]sulfoniumolate 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6234 -0.2049 -0.5992 S.O 1 UNK1111111 1.1585 2 S 5.9677 -2.0701 -0.3480 S.3 1 UNK1111111 0.0576 3 O 2.2391 3.3815 1.8356 O.3 1 UNK1111111 -0.5559 4 O 2.4873 -1.0787 -0.2280 O.2 1 UNK1111111 -0.7994 5 O -0.2406 2.0085 -1.6495 O.2 0 UNK0 -0.5618 6 O -5.1133 1.8490 -0.3049 O.2 0 UNK0 -0.4628 7 O -7.0586 -2.0493 0.9518 O.2 0 UNK0 -0.4911 8 N 0.8629 1.3729 0.2114 N.am 1 UNK1 -0.6005 9 N -4.8781 -2.1167 0.2998 N.ar 0 UNK0 -0.5510 10 N -6.0962 -0.0658 0.3234 N.ar 0 UNK0 -0.6238 11 C 2.0657 2.1032 -0.1928 C.3 1 UNK1 0.0965 12 C 3.3380 1.3904 0.2773 C.3 1 UNK1 -0.5543 13 C 2.0341 3.5226 0.4429 C.3 1 UNK1 -0.0324 14 C -0.2463 1.3616 -0.6160 C.2 0 UNK0 0.6018 15 C 5.0395 -0.7329 0.4743 C.3 1 UNK1 -0.6071 16 C -3.7452 -0.1144 -0.3329 C.ar 0 UNK0 -0.3564 17 C -1.3948 0.5628 -0.1433 C.2 0 UNK0 -0.3236 18 C -3.7317 -1.4680 -0.1360 C.ar 0 UNK0 0.3573 19 C -2.5887 0.6692 -0.7433 C.2 0 UNK0 0.0341 20 C -4.9619 0.6637 -0.1354 C.ar 0 UNK0 0.6197 21 C -2.5590 -2.3514 -0.3751 C.3 0 UNK0 -0.4892 22 C -6.0934 -1.4352 0.5563 C.ar 0 UNK0 0.6968 23 C 7.1025 -2.6176 0.9663 C.3 1 UNK1 -0.5083 24 H 2.0548 2.2304 -1.3148 H 1 UNK1 0.1694 25 H 4.2112 2.0460 0.1127 H 1 UNK1 0.1732 26 H 3.2884 1.2455 1.3754 H 1 UNK1 0.1862 27 H 2.8813 4.1367 0.0856 H 1 UNK1 0.1290 28 H 1.0821 4.0300 0.2204 H 1 UNK1 0.1336 29 H 0.9301 0.7830 1.0253 H 1 UNK1 0.3227 30 H 4.6571 -1.0748 1.4497 H 1 UNK1 0.1802 31 H 5.7043 0.1202 0.6703 H 1 UNK1 0.1706 32 H -1.2159 -0.1014 0.6984 H 0 UNK0 0.1681 33 H -2.7646 1.3862 -1.5601 H 0 UNK0 0.1871 34 H 1.4891 3.7532 2.3363 H 1 UNK1 0.3211 35 H -4.8780 -3.1234 0.4552 H 0 UNK0 0.3399 36 H -2.8151 -3.2625 -0.9375 H 0 UNK0 0.1762 37 H -1.7665 -1.8464 -0.9622 H 0 UNK0 0.2030 38 H -2.0811 -2.6657 0.5677 H 0 UNK0 0.1869 39 H -6.9662 0.4457 0.4956 H 0 UNK0 0.3492 40 H 7.8803 -1.8771 1.1737 H 1 UNK1 0.1606 41 H 6.5792 -2.8453 1.9013 H 1 UNK1 0.1649 42 H 7.5945 -3.5405 0.6317 H 1 UNK1 0.1733 @BOND 1 27 13 1 2 25 12 1 3 40 23 1 4 31 15 1 5 13 28 1 6 13 11 1 7 13 3 1 8 24 11 1 9 34 3 1 10 12 11 1 11 12 1 1 12 12 26 1 13 23 42 1 14 23 2 1 15 23 41 1 16 15 1 1 17 15 2 1 18 15 30 1 19 11 8 1 20 1 4 2 21 5 14 2 22 8 14 am 23 8 29 1 24 14 17 1 25 33 19 1 26 17 19 2 27 17 32 1 28 19 16 1 29 37 21 1 30 6 20 2 31 16 20 ar 32 16 18 ar 33 20 10 ar 34 21 18 1 35 21 38 1 36 21 36 1 37 18 9 ar 38 10 39 1 39 10 22 ar 40 9 22 ar 41 9 35 1 42 22 7 2