@MOLECULE 2-{[(4s,5r)-4-[(2-acetamido-2-deoxy-4-o-sulfo-beta-d-glucopyranosyl)oxy]-5-(hydroxymethyl)-l-prolyl]amino}ethanesulfonic acid 64 65 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.1651 -1.2325 0.0325 S.O2 1 UNL11 2.5623 2 S 5.9684 -1.5267 -0.4106 S.O2 1 UNL11 2.4067 3 O 0.1274 1.2632 0.4935 O.3 1 UNL11 -0.4122 4 O -2.1020 1.5040 0.4777 O.3 1 UNL11 -0.4558 5 O -4.6974 -0.7324 -0.5298 O.3 1 UNL11 -0.7217 6 O -2.7592 -2.4160 0.8004 O.3 1 UNL11 -0.5724 7 O -0.1685 2.9258 -2.6986 O.3 1 UNL11 -0.5511 8 O -4.1299 3.4087 0.1432 O.3 1 UNL11 -0.5450 9 O 3.1048 1.4509 2.6381 O.2 1 UNL11 -0.5544 10 O -0.5864 -3.5633 -0.1144 O.2 1 UNL11 -0.5738 11 O -6.9568 0.1933 -0.2248 O.3 1 UNL11 -0.8322 12 O -6.7081 -2.1656 -0.9091 O.2 1 UNL11 -0.8725 13 O -6.1157 -1.4392 1.4438 O.2 1 UNL11 -0.8454 14 O 4.8563 -2.5365 -1.1217 O.3 1 UNL11 -0.8590 15 O 7.1906 -2.2797 -0.3305 O.2 1 UNL11 -0.8980 16 O 5.9351 -0.2753 -1.1238 O.2 1 UNL11 -0.9053 17 N 2.8988 2.3154 -0.7717 N.3 1 UNL11 -0.5695 18 N 0.0649 -1.3671 -0.1843 N.am 1 UNL11 -0.6194 19 N 4.6279 1.0390 1.0180 N.am 1 UNL11 -0.5933 20 C 0.5755 2.5045 -0.0329 C.3 1 UNL11 0.1137 21 CA 1.5029 2.2092 -1.2426 C.3 1 UNL11 -0.0151 22 C 1.4704 3.0868 1.0642 C.3 1 UNL11 -0.3317 23 C -1.1123 -0.7066 0.4002 C.3 1 UNL11 -0.0289 24 C -1.0406 0.7649 -0.0976 C.3 1 UNL11 0.2737 25 C 2.9147 2.7859 0.6338 C.3 1 UNL11 -0.0264 26 C -2.4836 -1.3010 -0.0063 C.3 1 UNL11 0.1061 27 C -3.6524 -0.3404 0.3393 C.3 1 UNL11 0.1279 28 C -3.3687 1.1304 -0.0355 C.3 1 UNL11 0.0251 29 C 1.1970 3.1712 -2.4092 C.3 1 UNL11 -0.0483 30 C 3.5112 1.6722 1.5148 C.2 1 UNL11 0.5732 31 C -4.3197 2.1124 0.6685 C.3 1 UNL11 -0.0189 32 C 0.2736 -2.7236 -0.3151 C.2 1 UNL11 0.6282 33 C 5.2886 0.0001 1.8061 C.3 1 UNL11 -0.0415 34 C 1.6515 -3.1044 -0.7815 C.3 1 UNL11 -0.5217 35 C 5.1669 -1.3934 1.1620 C.3 1 UNL11 -0.6183 36 H -0.2901 3.1474 -0.2892 H 1 UNL11 0.1560 37 HA 1.3556 1.1520 -1.5921 H 1 UNL11 0.1669 38 H 1.2968 4.1646 1.2037 H 1 UNL11 0.1573 39 H 1.2278 2.6162 2.0483 H 1 UNL11 0.2127 40 H -1.0345 -0.7305 1.5235 H 1 UNL11 0.1846 41 H -1.0421 0.8849 -1.2014 H 1 UNL11 0.1349 42 H 3.5661 3.6867 0.7605 H 1 UNL11 0.1484 43 H -2.5064 -1.5994 -1.0798 H 1 UNL11 0.1515 44 H -3.9251 -0.4587 1.4167 H 1 UNL11 0.1775 45 H -3.3914 1.2773 -1.1386 H 1 UNL11 0.1522 46 H 3.4881 2.8759 -1.3784 H 1 UNL11 0.2692 47 H1 1.8116 2.9412 -3.2965 H 1 UNL11 0.1242 48 H2 1.3219 4.2308 -2.1265 H 1 UNL11 0.1230 49 H 0.8722 -0.7447 -0.2555 H 1 UNL11 0.3260 50 H -5.3829 1.8954 0.4527 H 1 UNL11 0.1704 51 H -4.1462 2.1389 1.7608 H 1 UNL11 0.1356 52 H -2.0831 -3.1245 0.6064 H 1 UNL11 0.3671 53 H 4.8736 1.1013 0.0286 H 1 UNL11 0.3544 54 H -0.4521 3.4460 -3.4786 H 1 UNL11 0.3232 55 H 6.3569 0.2894 1.9509 H 1 UNL11 0.1453 56 H 4.8361 -0.0340 2.8338 H 1 UNL11 0.1824 57 H -3.1766 3.6358 0.1658 H 1 UNL11 0.3210 58 H 1.7078 -3.0967 -1.8801 H 1 UNL11 0.1827 59 H 2.4516 -2.4502 -0.4112 H 1 UNL11 0.1779 60 H 1.8894 -4.1311 -0.4600 H 1 UNL11 0.1873 61 H 4.0875 -1.6525 1.0637 H 1 UNL11 0.2045 62 H 5.5701 -2.1551 1.8631 H 1 UNL11 0.1956 63 H -7.4166 0.2934 -1.0711 H 1 UNL11 0.3914 64 H 5.1368 -3.0486 -1.8877 H 1 UNL11 0.3919 @BOND 1 1 5 1 2 1 11 1 3 1 12 2 4 1 13 2 5 2 14 1 6 2 15 2 7 2 16 2 8 2 35 1 9 3 20 1 10 3 24 1 11 4 24 1 12 4 28 1 13 5 27 1 14 6 26 1 15 6 52 1 16 7 29 1 17 7 54 1 18 8 31 1 19 8 57 1 20 9 30 2 21 10 32 2 22 11 63 1 23 14 64 1 24 17 21 1 25 17 25 1 26 17 46 1 27 18 23 1 28 18 32 am 29 18 49 1 30 19 30 am 31 19 33 1 32 19 53 1 33 20 21 1 34 20 22 1 35 20 36 1 36 21 29 1 37 21 37 1 38 22 25 1 39 22 38 1 40 22 39 1 41 23 24 1 42 23 40 1 43 24 41 1 44 25 30 1 45 25 42 1 46 26 23 1 47 26 43 1 48 27 26 1 49 27 44 1 50 28 27 1 51 28 31 1 52 28 45 1 53 29 47 1 54 29 48 1 55 31 50 1 56 31 51 1 57 32 34 1 58 33 35 1 59 33 55 1 60 33 56 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1