@MOLECULE (2s)-2-amino-6-{[(2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl]amino}hexanoic acid 47 46 0 0 0 SMALL GASTEIGER @ATOM 1 O1 2.0439 1.6714 -0.6069 O.3 1 <1> -0.5815 2 O2 3.2607 1.0195 2.0998 O.3 1 <1> -0.5447 3 O3 4.3603 0.8131 -1.9073 O.3 1 <1> -0.5786 4 O4 6.4828 0.1277 -0.2293 O.3 1 <1> -0.5513 5 O5 5.7530 -2.6301 -0.1281 O.3 1 <1> -0.5474 6 O6 -6.5485 -1.9400 0.1556 O.3 1 <1> -0.5576 7 O7 -6.8245 0.0028 1.2181 O.2 1 <1> -0.5154 8 N1 0.0611 -0.0557 0.6587 N.3 1 <1> -0.5642 9 N2 -6.2899 1.4380 -1.1829 N.3 1 <1> -0.6216 10 C1 2.7040 0.4866 -0.2009 C.3 1 <1> 0.0475 11 C2 2.4385 0.2114 1.2939 C.3 1 <1> 0.0920 12 C3 4.1855 0.7876 -0.5005 C.3 1 <1> 0.0781 13 C4 0.9669 0.4767 1.6998 C.3 1 <1> -0.1724 14 C5 5.1567 -0.2993 -0.0090 C.3 1 <1> 0.0747 15 C6 -1.3459 0.3514 0.8895 C.3 1 <1> -0.1131 16 C7 -2.2094 -0.2207 -0.2481 C.3 1 <1> -0.2840 17 C8 -3.6598 0.2498 -0.0988 C.3 1 <1> -0.2745 18 C9 -4.5100 -0.2897 -1.2548 C.3 1 <1> -0.2772 19 C10 4.9531 -1.6379 -0.7353 C.3 1 <1> -0.0424 20 C11 -6.0153 0.0009 -1.0979 C.3 1 <1> -0.0014 21 C12 -6.4993 -0.5889 0.2235 C.2 1 <1> 0.5795 22 H1 2.3304 -0.3542 -0.8291 H 1 <1> 0.1421 23 H2 2.7580 -0.8188 1.5749 H 1 <1> 0.1509 24 H3 4.4791 1.7865 -0.1009 H 1 <1> 0.1507 25 H4 0.7815 0.0529 2.7092 H 1 <1> 0.1338 26 H5 0.8080 1.5753 1.7913 H 1 <1> 0.1544 27 H6 5.1159 -0.4143 1.1017 H 1 <1> 0.1747 28 H7 -1.3941 1.4629 0.8820 H 1 <1> 0.1433 29 H8 -1.7341 0.0182 1.8756 H 1 <1> 0.1214 30 H9 -2.1619 -1.3256 -0.2498 H 1 <1> 0.1411 31 H10 -1.7975 0.1003 -1.2256 H 1 <1> 0.1550 32 H11 0.1356 -1.0716 0.6004 H 1 <1> 0.2591 33 H12 -3.6964 1.3566 -0.0823 H 1 <1> 0.1456 34 H13 -4.0678 -0.0831 0.8753 H 1 <1> 0.1449 35 H14 -4.1644 0.1563 -2.2118 H 1 <1> 0.1667 36 H15 -4.3666 -1.3850 -1.3549 H 1 <1> 0.1565 37 H16 5.2198 -1.5675 -1.8060 H 1 <1> 0.1381 38 H17 3.9277 -2.0310 -0.6361 H 1 <1> 0.1363 39 H18 -6.5713 -0.5039 -1.9402 H 1 <1> 0.1772 40 H19 1.0675 1.5109 -0.5896 H 1 <1> 0.3536 41 H20 3.1616 1.9665 1.8554 H 1 <1> 0.3276 42 H21 3.7135 1.4364 -2.3069 H 1 <1> 0.3421 43 H22 6.5904 0.4367 -1.1571 H 1 <1> 0.3310 44 H23 -7.2724 1.6479 -1.0853 H 1 <1> 0.2615 45 H24 -5.7762 1.9710 -0.4969 H 1 <1> 0.2623 46 H25 6.6618 -2.2805 0.0105 H 1 <1> 0.3281 47 H26 -6.8579 -2.3739 0.9897 H 1 <1> 0.3574 @BOND 1 1 10 1 2 1 40 1 3 2 11 1 4 2 41 1 5 3 12 1 6 3 42 1 7 4 14 1 8 4 43 1 9 5 19 1 10 5 46 1 11 6 21 1 12 6 47 1 13 7 21 2 14 8 13 1 15 8 15 1 16 8 32 1 17 9 20 1 18 9 44 1 19 9 45 1 20 10 11 1 21 10 12 1 22 10 22 1 23 11 13 1 24 11 23 1 25 12 14 1 26 12 24 1 27 13 25 1 28 13 26 1 29 14 19 1 30 14 27 1 31 15 16 1 32 15 28 1 33 15 29 1 34 16 17 1 35 16 30 1 36 16 31 1 37 17 18 1 38 17 33 1 39 17 34 1 40 18 20 1 41 18 35 1 42 18 36 1 43 19 37 1 44 19 38 1 45 20 21 1 46 20 39 1