@MOLECULE (6r)-2,6-anhydro-3,4,5-trideoxy-4-{[(dichloromethyl)sulfonyl]amino}-5-(isobutyrylamino)-6-[(1r,2r)-1,2,3-trihydroxypropyl]-l-threo-hex-2-enonic acid 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 CL 3.7944 1.3170 0.2797 Cl 1 UNL1111111111 -0.0661 2 CL 5.2536 -0.4452 -1.4273 Cl 1 UNL1111111111 -0.0493 3 S 3.0394 -1.5665 0.1933 S.O2 1 UNL1111111111 2.3138 4 O -2.5742 -1.2601 0.0158 O.2 1 UNL1111111111 -0.2581 5 O -3.0792 1.3141 1.1237 O.3 1 UNL1111111111 -0.5607 6 O -4.3328 0.9915 -2.1126 O.3 1 UNL1111111111 -0.5851 7 O -6.6609 1.1093 -0.5893 O.3 1 UNL1111111111 -0.5752 8 O -0.3239 2.4167 1.6857 O.2 1 UNL1111111111 -0.5540 9 O 2.7883 -2.5396 -0.8308 O.2 1 UNL1111111111 -0.8685 10 O 3.8390 -1.7978 1.3558 O.2 1 UNL1111111111 -0.8248 11 O -3.8657 -3.4032 0.3350 O.3 1 UNL1111111111 -0.4992 12 O -2.0615 -4.6314 0.8007 O.2 1 UNL1111111111 -0.4771 13 N 0.0256 1.3929 -0.2881 N.am 1 UNL1111111111 -0.6182 14 N 1.5299 -0.9216 0.7223 N.3 1 UNL1111111111 -0.8734 15 C -0.5898 0.1551 0.1784 C.3 1 UNL1111111111 0.0102 16 C -1.9445 -0.0890 -0.5207 C.3 1 UNL1111111111 -0.0088 17 C 0.3407 -1.0680 -0.1272 C.3 1 UNL1111111111 0.0923 18 C -2.9526 1.0455 -0.2487 C.3 1 UNL1111111111 0.1003 19 C -4.3701 0.6650 -0.7337 C.3 1 UNL1111111111 0.1227 20 C -0.4240 -2.3273 0.1353 C.2 1 UNL1111111111 -0.3077 21 C -1.7642 -2.3339 0.1814 C.2 1 UNL1111111111 0.1143 22 C 0.2135 2.4463 0.5968 C.2 1 UNL1111111111 0.5958 23 C -5.4265 1.5110 -0.0094 C.3 1 UNL1111111111 -0.0409 24 C 1.0647 3.6020 0.0957 C.3 1 UNL1111111111 -0.1456 25 C -2.5334 -3.5725 0.4755 C.2 1 UNL1111111111 0.6105 26 C 3.6734 -0.1066 -0.7408 C.3 1 UNL1111111111 -0.3465 27 C 0.1207 4.6577 -0.4823 C.3 1 UNL1111111111 -0.4479 28 C 1.8603 4.1564 1.2771 C.3 1 UNL1111111111 -0.4366 29 H -0.7627 0.2110 1.2940 H 1 UNL1111111111 0.1955 30 H -1.8364 -0.2498 -1.6174 H 1 UNL1111111111 0.1563 31 H 0.6436 -1.0480 -1.2112 H 1 UNL1111111111 0.1564 32 H -2.6101 1.9724 -0.7734 H 1 UNL1111111111 0.1461 33 H 0.4664 1.3782 -1.1906 H 1 UNL1111111111 0.3067 34 H -4.5937 -0.4232 -0.6455 H 1 UNL1111111111 0.1611 35 H 0.1613 -3.2430 0.2605 H 1 UNL1111111111 0.2054 36 H 1.3303 -0.9625 1.7223 H 1 UNL1111111111 0.3276 37 H -5.3082 2.5893 -0.2184 H 1 UNL1111111111 0.1375 38 H -5.4146 1.3320 1.0795 H 1 UNL1111111111 0.1464 39 H -2.2312 1.6750 1.4858 H 1 UNL1111111111 0.3503 40 H 1.7751 3.2629 -0.6955 H 1 UNL1111111111 0.1475 41 H -5.2480 1.0269 -2.4682 H 1 UNL1111111111 0.3456 42 H 3.0060 0.1506 -1.5843 H 1 UNL1111111111 0.1763 43 H -0.6080 4.9971 0.2679 H 1 UNL1111111111 0.1665 44 H 0.6767 5.5435 -0.8138 H 1 UNL1111111111 0.1577 45 H -0.4432 4.2800 -1.3426 H 1 UNL1111111111 0.1482 46 H 1.1914 4.5446 2.0598 H 1 UNL1111111111 0.1702 47 H 2.5242 4.9695 0.9641 H 1 UNL1111111111 0.1504 48 H 2.4778 3.3846 1.7528 H 1 UNL1111111111 0.1561 49 H -7.3705 1.1033 0.0771 H 1 UNL1111111111 0.3231 50 H -4.3794 -4.2300 0.5409 H 1 UNL1111111111 0.3529 @BOND 1 1 26 1 2 2 26 1 3 3 9 2 4 3 10 2 5 3 14 1 6 3 26 1 7 4 16 1 8 4 21 1 9 5 18 1 10 5 39 1 11 6 19 1 12 6 41 1 13 7 23 1 14 7 49 1 15 8 22 2 16 11 25 1 17 11 50 1 18 12 25 2 19 13 15 1 20 13 22 am 21 13 33 1 22 14 17 1 23 14 36 1 24 15 16 1 25 15 17 1 26 15 29 1 27 16 18 1 28 16 30 1 29 17 20 1 30 17 31 1 31 18 19 1 32 18 32 1 33 19 23 1 34 19 34 1 35 20 21 2 36 20 35 1 37 21 25 1 38 22 24 1 39 23 37 1 40 23 38 1 41 24 27 1 42 24 28 1 43 24 40 1 44 26 42 1 45 27 43 1 46 27 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 28 48 1