@MOLECULE 4-methyl-2-oxo-2h-chromen-7-yl (6r)-5-acetamido-3,5-dideoxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-beta-l-threo-hex-2-ulopyranosidonic acid 58 60 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1759 4.4127 -0.3121 O.3 1 UNL1 -0.5742 2 C 0.7869 3.7538 0.5011 C.3 1 UNL1 -0.0516 3 C 1.0933 2.4599 -0.2616 C.3 1 UNL1 0.0862 4 O 1.8367 2.7382 -1.4342 O.3 1 UNL1 -0.5736 5 C 2.0212 1.5498 0.5732 C.3 1 UNL1 0.0957 6 O 1.4389 1.3497 1.8359 O.3 1 UNL1 -0.5309 7 C 2.2418 0.2061 -0.1630 C.3 1 UNL1 0.0609 8 O 0.9378 -0.3584 -0.0906 O.3 1 UNL1 -0.4610 9 C 3.3491 -0.6245 0.5313 C.3 1 UNL1 0.0197 10 N 4.6321 -0.2046 -0.0350 N.am 1 UNL1 -0.6214 11 C 5.4529 0.6823 0.6445 C.2 1 UNL1 0.6161 12 C 6.7775 0.9590 -0.0105 C.3 1 UNL1 -0.5315 13 O 5.0871 1.2059 1.6740 O.2 1 UNL1 -0.5216 14 C 3.1623 -2.1430 0.2924 C.3 1 UNL1 0.1282 15 O 4.0216 -2.7421 1.2403 O.3 1 UNL1 -0.5385 16 C 1.7192 -2.5710 0.5707 C.3 1 UNL1 -0.3992 17 C 0.7654 -1.7270 -0.2613 C.3 1 UNL1 0.4198 18 C 0.7825 -2.0860 -1.7620 C.2 1 UNL1 0.5422 19 O 1.9779 -1.7356 -2.3021 O.3 1 UNL1 -0.5746 20 O -0.0737 -2.6085 -2.4122 O.2 1 UNL1 -0.4354 21 O -0.5134 -2.0210 0.2636 O.3 1 UNL1 -0.3367 22 C -1.5737 -1.2137 -0.0344 C.ar 1 UNL1 0.3467 23 C -1.5778 -0.1884 -0.9948 C.ar 1 UNL1 -0.3277 24 C -2.6965 -1.5216 0.7272 C.ar 1 UNL1 -0.3494 25 C -3.8497 -0.7594 0.5054 C.ar 1 UNL1 0.3517 26 C -3.8947 0.2838 -0.4403 C.ar 1 UNL1 -0.2708 27 C -2.7334 0.5463 -1.1863 C.ar 1 UNL1 0.0036 28 O -4.9027 -1.0928 1.2710 O.2 1 UNL1 -0.3702 29 C -6.1266 -0.3981 1.1554 C.ar 1 UNL1 0.6075 30 O -6.9649 -0.8112 1.9060 O.2 1 UNL1 -0.4132 31 C -6.1934 0.6721 0.1899 C.ar 1 UNL1 -0.4242 32 C -5.1330 1.0133 -0.5805 C.ar 1 UNL1 0.2226 33 C -5.2198 2.1253 -1.5646 C.3 1 UNL1 -0.4733 34 H -0.5254 5.1999 0.1440 H 1 UNL1 0.3203 35 H 0.3621 3.5453 1.5001 H 1 UNL1 0.1454 36 H 1.6765 4.4012 0.5934 H 1 UNL1 0.1321 37 H 0.1536 1.9445 -0.5660 H 1 UNL1 0.1498 38 H 1.4314 3.4987 -1.9034 H 1 UNL1 0.3379 39 H 2.9965 2.0458 0.8016 H 1 UNL1 0.1868 40 H 0.7036 0.6972 1.7738 H 1 UNL1 0.3299 41 H 2.4653 0.3636 -1.2458 H 1 UNL1 0.1723 42 H 3.3430 -0.4257 1.6461 H 1 UNL1 0.2122 43 H 4.9349 -0.6691 -0.8732 H 1 UNL1 0.3100 44 H 7.3421 1.6978 0.5829 H 1 UNL1 0.1893 45 H 7.3976 0.0559 -0.0761 H 1 UNL1 0.1728 46 H 6.6600 1.3749 -1.0194 H 1 UNL1 0.1737 47 H 3.4930 -2.4498 -0.7265 H 1 UNL1 0.1349 48 H 3.9727 -3.7177 1.1941 H 1 UNL1 0.3165 49 H 1.5697 -3.6510 0.3822 H 1 UNL1 0.1759 50 H 1.4879 -2.4339 1.6547 H 1 UNL1 0.2049 51 H 2.0412 -1.9045 -3.2759 H 1 UNL1 0.3615 52 H -0.6932 0.0311 -1.5881 H 1 UNL1 0.1833 53 H -2.6901 -2.3214 1.4648 H 1 UNL1 0.2041 54 H -2.7411 1.3467 -1.9300 H 1 UNL1 0.1572 55 H -7.1539 1.1817 0.1299 H 1 UNL1 0.1941 56 H -5.0320 1.7708 -2.5908 H 1 UNL1 0.1727 57 H -6.2063 2.6118 -1.5731 H 1 UNL1 0.1664 58 H -4.4786 2.9122 -1.3489 H 1 UNL1 0.1740 @BOND 1 51 19 1 2 56 33 1 3 20 18 2 4 19 18 1 5 54 27 1 6 38 4 1 7 18 17 1 8 52 23 1 9 57 33 1 10 33 58 1 11 33 32 1 12 4 3 1 13 41 7 1 14 27 23 ar 15 27 26 ar 16 46 12 1 17 23 22 ar 18 43 10 1 19 47 14 1 20 32 26 ar 21 32 31 ar 22 37 3 1 23 26 25 ar 24 1 34 1 25 1 2 1 26 3 2 1 27 3 5 1 28 17 8 1 29 17 21 1 30 17 16 1 31 7 8 1 32 7 9 1 33 7 5 1 34 45 12 1 35 10 9 1 36 10 11 am 37 22 21 1 38 22 24 ar 39 12 44 1 40 12 11 1 41 55 31 1 42 31 29 ar 43 14 9 1 44 14 16 1 45 14 15 1 46 49 16 1 47 2 36 1 48 2 35 1 49 25 24 ar 50 25 28 ar 51 9 42 1 52 16 50 1 53 5 39 1 54 5 6 1 55 11 13 2 56 24 53 1 57 29 28 ar 58 29 30 2 59 48 15 1 60 40 6 1