@MOLECULE 1-s-[(1e)-5-(methylsulfinyl)-n-(sulfooxy)pentanimidoyl]-1-thio-beta-d-glucopyranose 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.8226 -1.6380 1.8975 S.3 1 UNL1111111111 0.0768 2 S 3.9530 1.7743 0.1608 S.O 1 UNL1111111111 1.2409 3 S 1.2895 -1.5823 -1.9363 S.O2 1 UNL1111111111 2.5520 4 O -1.6722 0.5927 0.6842 O.3 1 UNL1111111111 -0.3797 5 O -5.4779 1.3707 -0.2619 O.3 1 UNL1111111111 -0.5625 6 O -3.3397 2.7673 -1.6196 O.3 1 UNL1111111111 -0.5512 7 O -4.6977 -1.4033 0.2862 O.3 1 UNL1111111111 -0.5380 8 O 0.5412 2.2556 -0.3395 O.3 1 UNL1111111111 -0.5895 9 O 1.3679 -2.0208 -0.2828 O.2 1 UNL1111111111 -0.4950 10 O 4.0000 0.5232 -0.6564 O.2 1 UNL1111111111 -0.9250 11 O 2.8760 -1.4219 -2.1100 O.3 1 UNL1111111111 -0.8232 12 O 0.6562 -0.2863 -1.9884 O.2 1 UNL1111111111 -0.9495 13 O 0.8104 -2.6747 -2.7198 O.2 1 UNL1111111111 -0.8246 14 N 0.0666 -1.9435 0.1489 N.2 1 UNL1111111111 -0.1922 15 C -4.2124 0.7998 -0.5235 C.3 1 UNL1111111111 0.0420 16 C -3.2375 1.9934 -0.4449 C.3 1 UNL1111111111 0.0727 17 C -3.9005 -0.2756 0.5447 C.3 1 UNL1111111111 0.0462 18 C -1.7788 1.4916 -0.4158 C.3 1 UNL1111111111 0.0113 19 C -2.4026 -0.5954 0.4864 C.3 1 UNL1111111111 -0.0143 20 C -0.7955 2.6175 -0.0917 C.3 1 UNL1111111111 0.0024 21 C -0.1013 -1.8540 1.4231 C.2 1 UNL1111111111 0.0825 22 C 0.9207 -1.8359 2.5101 C.3 1 UNL1111111111 -0.2959 23 C 1.4995 -0.4223 2.7090 C.3 1 UNL1111111111 -0.2618 24 C 2.2382 0.0533 1.4534 C.3 1 UNL1111111111 -0.2574 25 C 3.0531 1.3169 1.7006 C.3 1 UNL1111111111 -0.5160 26 C 5.6307 1.9156 0.8532 C.3 1 UNL1111111111 -0.6917 27 H -4.2366 0.3655 -1.5479 H 1 UNL1111111111 0.1441 28 H -3.4781 2.6387 0.4295 H 1 UNL1111111111 0.1472 29 H -4.2502 0.0564 1.5512 H 1 UNL1111111111 0.1776 30 H -1.4938 0.9764 -1.3665 H 1 UNL1111111111 0.1784 31 H -2.1271 -1.0712 -0.4867 H 1 UNL1111111111 0.1726 32 H -0.8093 2.8820 0.9827 H 1 UNL1111111111 0.1367 33 H -1.0094 3.5118 -0.7113 H 1 UNL1111111111 0.1417 34 H -6.1427 0.6620 -0.1130 H 1 UNL1111111111 0.3376 35 H -4.2784 3.0286 -1.7606 H 1 UNL1111111111 0.3367 36 H -4.3252 -1.9538 -0.4356 H 1 UNL1111111111 0.3231 37 H 1.7473 -2.5407 2.2531 H 1 UNL1111111111 0.1765 38 H 0.5143 -2.2087 3.4730 H 1 UNL1111111111 0.1598 39 H 0.6904 0.2900 2.9639 H 1 UNL1111111111 0.1504 40 H 2.1812 -0.4307 3.5798 H 1 UNL1111111111 0.1359 41 H 0.6064 1.4901 -0.9650 H 1 UNL1111111111 0.3657 42 H 2.8894 -0.7674 1.0786 H 1 UNL1111111111 0.1664 43 H 1.4851 0.2486 0.6552 H 1 UNL1111111111 0.1724 44 H 3.7271 1.1868 2.5595 H 1 UNL1111111111 0.1542 45 H 2.3794 2.1588 1.9504 H 1 UNL1111111111 0.1740 46 H 5.9592 1.0088 1.3708 H 1 UNL1111111111 0.1776 47 H 6.3488 2.0792 0.0403 H 1 UNL1111111111 0.1832 48 H 5.7059 2.7573 1.5438 H 1 UNL1111111111 0.1696 49 H 3.3396 -0.6680 -1.6094 H 1 UNL1111111111 0.4595 @BOND 1 1 19 1 2 1 21 1 3 2 10 2 4 2 25 1 5 2 26 1 6 3 9 1 7 3 11 1 8 3 12 2 9 3 13 2 10 4 18 1 11 4 19 1 12 5 15 1 13 5 34 1 14 6 16 1 15 6 35 1 16 7 17 1 17 7 36 1 18 8 20 1 19 8 41 1 20 9 14 1 21 11 49 1 22 14 21 2 23 15 16 1 24 15 17 1 25 15 27 1 26 16 18 1 27 16 28 1 28 17 19 1 29 17 29 1 30 18 20 1 31 18 30 1 32 19 31 1 33 20 32 1 34 20 33 1 35 21 22 1 36 22 23 1 37 22 37 1 38 22 38 1 39 23 24 1 40 23 39 1 41 23 40 1 42 24 25 1 43 24 42 1 44 24 43 1 45 25 44 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1