@MOLECULE (2e)-3-(2,4-dihydroxy-6-methylpyrimidin-5-yl)-n-(1-hydroxy-3-{[(methylsulfanyl)methyl]sulfinyl}propan-2-yl)prop-2-enamide 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.2541 -0.8336 -0.2650 S.O 1 UNK11 1.1521 2 S 6.1935 -1.4929 0.0263 S.3 1 UNK11 0.0536 3 O 2.6195 3.6168 -0.7549 O.3 1 UNK11 -0.5447 4 O 2.2111 -0.9192 -1.3267 O.2 1 UNK11 -0.8452 5 O -0.1331 1.9897 1.7909 O.2 0 UNK0 -0.5565 6 O -3.8588 -1.3951 2.2161 O.2 0 UNK0 -0.4634 7 O -7.0860 -1.7264 -0.9577 O.2 0 UNK0 -0.4872 8 N 1.0253 1.2836 -0.0141 N.am 1 UNK1 -0.6354 9 N -5.4628 -0.1581 -1.2524 N.am 0 UNK0 -0.5493 10 N -5.4588 -1.5881 0.6553 N.am 0 UNK0 -0.6224 11 C 2.2963 1.6392 0.6383 C.3 1 UNK1 0.0727 12 C 3.4927 0.9767 -0.0548 C.3 1 UNK1 -0.5491 13 C 2.4733 3.1819 0.5781 C.3 1 UNK1 -0.0314 14 C -0.1472 1.4214 0.7129 C.2 0 UNK0 0.5960 15 C 4.8263 -1.2380 -1.1352 C.3 1 UNK1 -0.6001 16 C -3.6804 0.0564 0.3220 C.2 0 UNK0 -0.3536 17 C -1.3661 0.8804 0.0800 C.2 0 UNK0 -0.3297 18 C -4.2917 0.4559 -0.8361 C.2 0 UNK0 0.3568 19 C -2.4383 0.6066 0.8375 C.2 0 UNK0 0.0293 20 C -4.2685 -0.9859 1.1571 C.2 0 UNK0 0.6211 21 C -3.8026 1.5519 -1.7166 C.3 0 UNK0 -0.4842 22 C -6.0758 -1.2140 -0.5313 C.2 0 UNK0 0.6970 23 C 5.9960 -3.2263 0.5357 C.3 1 UNK1 -0.5069 24 H 2.2490 1.3404 1.7246 H 1 UNK1 0.1588 25 H 3.6630 1.4655 -1.0372 H 1 UNK1 0.1925 26 H 4.4100 1.1668 0.5307 H 1 UNK1 0.1808 27 H 1.6106 3.6969 1.0417 H 1 UNK1 0.1451 28 H 3.4089 3.5082 1.0629 H 1 UNK1 0.1393 29 H 1.0674 0.6858 -0.8401 H 1 UNK1 0.3502 30 H 5.1253 -0.4484 -1.8471 H 1 UNK1 0.1887 31 H 4.6447 -2.1253 -1.7687 H 1 UNK1 0.1933 32 H -1.3234 0.6900 -0.9877 H 0 UNK0 0.1700 33 H -2.4110 0.7604 1.9301 H 0 UNK0 0.1877 34 H 1.8445 3.3278 -1.2818 H 1 UNK1 0.3207 35 H -5.9240 0.1320 -2.1134 H 0 UNK0 0.3396 36 H -4.6103 2.1093 -2.2136 H 0 UNK0 0.1693 37 H -3.2157 2.3002 -1.1492 H 0 UNK0 0.1996 38 H -3.1371 1.1655 -2.5092 H 0 UNK0 0.1895 39 H -5.8931 -2.3370 1.2024 H 0 UNK0 0.3497 40 H 6.8294 -3.4783 1.2048 H 1 UNK1 0.1714 41 H 5.0641 -3.4011 1.0847 H 1 UNK1 0.1697 42 H 6.0314 -3.9173 -0.3129 H 1 UNK1 0.1648 @BOND 1 31 15 1 2 30 15 1 3 38 21 1 4 35 9 1 5 36 21 1 6 15 1 1 7 15 2 1 8 4 1 2 9 21 37 1 10 21 18 1 11 42 23 1 12 25 12 1 13 34 3 1 14 9 18 1 15 9 22 am 16 29 8 1 17 32 17 1 18 7 22 2 19 1 12 1 20 2 23 1 21 18 16 2 22 3 13 1 23 22 10 am 24 23 40 1 25 23 41 1 26 12 26 1 27 12 11 1 28 8 11 1 29 8 14 am 30 17 14 1 31 17 19 2 32 16 19 1 33 16 20 1 34 11 13 1 35 11 24 1 36 10 39 1 37 10 20 am 38 13 28 1 39 13 27 1 40 14 5 2 41 19 33 1 42 20 6 2