@MOLECULE (2r)-2-amino-6-{[(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}hexanoic acid 45 44 0 0 0 SMALL GASTEIGER @ATOM 1 O1 3.9017 0.6460 1.8242 O.3 1 <1> -0.5428 2 O2 4.5053 1.3565 -0.9364 O.3 1 <1> -0.5573 3 O3 6.2701 -0.0018 0.5555 O.3 1 <1> -0.5640 4 O4 2.1497 2.4752 -0.4729 O.2 1 <1> -0.4354 5 O5 6.4611 -2.7445 -0.4319 O.3 1 <1> -0.5336 6 O6 -6.8050 0.9544 1.0250 O.3 1 <1> -0.5718 7 O7 -6.7835 -1.2034 1.5820 O.2 1 <1> -0.4827 8 N1 -0.2091 0.8905 -0.5350 N.3 1 <1> -0.5284 9 N2 -6.0935 -1.9297 -1.0431 N.3 1 <1> -0.6509 10 C1 3.8802 -0.2645 0.7516 C.3 1 <1> 0.0511 11 C2 3.4644 0.4986 -0.5296 C.3 1 <1> -0.0072 12 C3 -2.6350 0.6699 -0.8056 C.3 1 <1> -0.2860 13 C4 -3.8799 -0.0669 -0.3052 C.3 1 <1> -0.2688 14 C5 -1.4309 0.3296 0.0890 C.3 1 <1> -0.1101 15 C6 5.2494 -0.9658 0.6446 C.3 1 <1> 0.0559 16 C7 -5.1133 0.3348 -1.1226 C.3 1 <1> -0.2625 17 C8 0.9895 0.5136 0.2414 C.3 1 <1> -0.2195 18 C9 2.1817 1.2873 -0.2762 C.2 1 <1> 0.4348 19 C10 -6.3541 -0.5071 -0.7498 C.3 1 <1> -0.0087 20 C11 5.3304 -1.9128 -0.5618 C.3 1 <1> -0.0569 21 C12 -6.6438 -0.3664 0.7343 C.2 1 <1> 0.6191 22 H1 3.0917 -0.9975 1.0469 H 1 <1> 0.1505 23 H2 3.3224 -0.1901 -1.4006 H 1 <1> 0.1695 24 H3 -2.4100 0.3824 -1.8528 H 1 <1> 0.1557 25 H4 -2.8069 1.7612 -0.8209 H 1 <1> 0.1398 26 H5 -3.7331 -1.1661 -0.3722 H 1 <1> 0.1665 27 H6 -4.0487 0.1464 0.7677 H 1 <1> 0.1402 28 H7 5.4951 -1.5024 1.5948 H 1 <1> 0.1689 29 H8 -1.5994 0.7009 1.1219 H 1 <1> 0.1154 30 H9 -1.3133 -0.7735 0.1531 H 1 <1> 0.1419 31 H10 -5.3423 1.4083 -0.9629 H 1 <1> 0.1568 32 H11 -4.9025 0.2172 -2.2032 H 1 <1> 0.1458 33 H12 0.9014 0.7088 1.3392 H 1 <1> 0.1601 34 H13 1.1278 -0.5858 0.1246 H 1 <1> 0.1605 35 H14 -0.2709 1.9062 -0.6363 H 1 <1> 0.2715 36 H15 -7.2460 -0.1048 -1.3085 H 1 <1> 0.1419 37 H16 4.4851 -2.6222 -0.6059 H 1 <1> 0.1435 38 H17 5.4075 -1.3581 -1.5159 H 1 <1> 0.1347 39 H18 4.7790 1.1011 1.8672 H 1 <1> 0.3446 40 H19 4.2890 2.3017 -0.7197 H 1 <1> 0.3566 41 H20 6.0503 0.6463 -0.1598 H 1 <1> 0.3467 42 H21 -6.7786 -2.5485 -0.6350 H 1 <1> 0.2696 43 H22 -6.0146 -2.1015 -2.0294 H 1 <1> 0.2604 44 H23 7.2574 -2.1919 -0.2457 H 1 <1> 0.3281 45 H24 -6.9980 1.1326 1.9760 H 1 <1> 0.3566 @BOND 1 1 10 1 2 1 39 1 3 2 11 1 4 2 40 1 5 3 15 1 6 3 41 1 7 4 18 2 8 5 20 1 9 5 44 1 10 6 21 1 11 6 45 1 12 7 21 2 13 8 14 1 14 8 17 1 15 8 35 1 16 9 19 1 17 9 42 1 18 9 43 1 19 10 11 1 20 10 15 1 21 10 22 1 22 11 18 1 23 11 23 1 24 12 13 1 25 12 14 1 26 12 24 1 27 12 25 1 28 13 16 1 29 13 26 1 30 13 27 1 31 14 29 1 32 14 30 1 33 15 20 1 34 15 28 1 35 16 19 1 36 16 31 1 37 16 32 1 38 17 18 1 39 17 33 1 40 17 34 1 41 19 21 1 42 19 36 1 43 20 37 1 44 20 38 1