@MOLECULE 5-acetamido-3,5-dideoxy-9-o-lactoylnon-2-ulopyranosonic acid 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8196 0.8950 -0.1059 O.3 1 UNL1111111111 -0.3551 2 O 2.6897 -3.0732 -0.6117 O.3 1 UNL1111111111 -0.5445 3 O -0.7108 0.4074 -0.9948 O.3 1 UNL1111111111 -0.5249 4 O 3.5284 0.5981 1.3163 O.3 1 UNL1111111111 -0.5925 5 O -0.1498 2.1335 2.1599 O.3 1 UNL1111111111 -0.5598 6 O -2.8798 1.2374 0.6130 O.3 1 UNL1111111111 -0.4882 7 O 5.2228 1.5042 -0.6598 O.3 1 UNL1111111111 -0.5984 8 O 3.4570 2.6902 -1.3432 O.2 1 UNL1111111111 -0.4097 9 O -1.0272 -2.9677 -0.8618 O.2 1 UNL1111111111 -0.5170 10 O -4.2758 2.3404 -0.7604 O.2 1 UNL1111111111 -0.4354 11 O -5.9222 0.1591 -0.6425 O.3 1 UNL1111111111 -0.5268 12 N 0.3485 -2.3668 0.8467 N.am 1 UNL1111111111 -0.6190 13 C 1.1295 -1.4505 0.0167 C.3 1 UNL1111111111 0.0217 14 C 0.9816 -0.0175 0.5954 C.3 1 UNL1111111111 0.0510 15 C 2.6316 -1.8370 0.0619 C.3 1 UNL1111111111 0.1283 16 C 3.4732 -0.7821 -0.6728 C.3 1 UNL1111111111 -0.4160 17 C -0.4443 0.5075 0.3875 C.3 1 UNL1111111111 0.0883 18 C 3.1735 0.5810 -0.0451 C.3 1 UNL1111111111 0.4332 19 C -0.6190 1.9855 0.8284 C.3 1 UNL1111111111 0.0781 20 C 3.8847 1.7339 -0.7734 C.2 1 UNL1111111111 0.5630 21 C -2.0970 2.3974 0.8872 C.3 1 UNL1111111111 -0.0402 22 C -0.6627 -3.1352 0.2800 C.2 1 UNL1111111111 0.6190 23 C -1.2952 -4.1338 1.2117 C.3 1 UNL1111111111 -0.5344 24 C -3.9768 1.3304 -0.1972 C.2 1 UNL1111111111 0.5733 25 C -4.5883 -0.0651 -0.2339 C.3 1 UNL1111111111 0.1029 26 C -3.8546 -0.9645 -1.2104 C.3 1 UNL1111111111 -0.5055 27 H 0.7499 -1.4799 -1.0481 H 1 UNL1111111111 0.2224 28 H 1.2544 0.0015 1.6776 H 1 UNL1111111111 0.1465 29 H 2.9854 -1.9912 1.1066 H 1 UNL1111111111 0.1265 30 H 3.1999 -0.7700 -1.7516 H 1 UNL1111111111 0.1922 31 H 4.5505 -1.0169 -0.6259 H 1 UNL1111111111 0.1711 32 H -1.1375 -0.1716 0.9454 H 1 UNL1111111111 0.1536 33 H -0.0328 2.6705 0.1707 H 1 UNL1111111111 0.1532 34 H 0.7305 -2.6062 1.7461 H 1 UNL1111111111 0.3045 35 H 3.6124 -3.3389 -0.7896 H 1 UNL1111111111 0.3156 36 H -2.3742 2.6877 1.9213 H 1 UNL1111111111 0.1633 37 H -2.3367 3.2134 0.1841 H 1 UNL1111111111 0.1552 38 H -1.6523 0.6313 -1.1609 H 1 UNL1111111111 0.3210 39 H 4.4966 0.7143 1.4363 H 1 UNL1111111111 0.3544 40 H 0.8261 2.0115 2.1703 H 1 UNL1111111111 0.3281 41 H -1.6211 -3.6805 2.1557 H 1 UNL1111111111 0.1727 42 H -2.1835 -4.5821 0.7383 H 1 UNL1111111111 0.1849 43 H -0.6077 -4.9581 1.4432 H 1 UNL1111111111 0.1735 44 H 5.7934 2.2021 -1.0609 H 1 UNL1111111111 0.3673 45 H -4.6234 -0.4816 0.8036 H 1 UNL1111111111 0.1486 46 H -2.8096 -1.1579 -0.9093 H 1 UNL1111111111 0.1931 47 H -3.8307 -0.5360 -2.2229 H 1 UNL1111111111 0.1742 48 H -4.3276 -1.9517 -1.2885 H 1 UNL1111111111 0.1643 49 H -6.3366 -0.6826 -0.9274 H 1 UNL1111111111 0.3224 @BOND 1 1 14 1 2 1 18 1 3 2 15 1 4 2 35 1 5 3 17 1 6 3 38 1 7 4 18 1 8 4 39 1 9 5 19 1 10 5 40 1 11 6 21 1 12 6 24 1 13 7 20 1 14 7 44 1 15 8 20 2 16 9 22 2 17 10 24 2 18 11 25 1 19 11 49 1 20 12 13 1 21 12 22 am 22 12 34 1 23 13 14 1 24 13 15 1 25 13 27 1 26 14 17 1 27 14 28 1 28 15 16 1 29 15 29 1 30 16 18 1 31 16 30 1 32 16 31 1 33 17 19 1 34 17 32 1 35 18 20 1 36 19 21 1 37 19 33 1 38 21 36 1 39 21 37 1 40 22 23 1 41 23 41 1 42 23 42 1 43 23 43 1 44 24 25 1 45 25 26 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1