@MOLECULE {[(3s,4r,5r)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino}acetic acid 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4132 0.3049 -1.2086 O.3 1 UNL11111111 -0.3267 2 O 2.2715 -1.9047 -0.4964 O.3 1 UNL11111111 -0.3556 3 O 2.2055 2.1920 -0.6163 O.3 1 UNL11111111 -0.3993 4 O 4.5785 1.5033 0.7065 O.3 1 UNL11111111 -0.4101 5 O -0.1796 -2.9436 -0.7230 O.2 1 UNL11111111 -0.2401 6 O -4.8211 1.4059 0.4085 O.3 1 UNL11111111 -0.4624 7 O -3.0244 1.6354 -0.9032 O.2 1 UNL11111111 -0.3051 8 N -2.0094 -0.7452 0.1407 N.3 1 UNL11111111 -0.6132 9 C 1.1029 0.1559 0.0136 C.3 1 UNL11111111 -0.0613 10 C 1.2719 -1.3513 0.3095 C.3 1 UNL11111111 -0.2771 11 C 2.4595 0.8482 -0.2461 C.3 1 UNL11111111 -0.1980 12 C -0.0446 -2.0850 0.1042 C.2 1 UNL11111111 0.1766 13 C 3.3196 0.9515 1.0224 C.3 1 UNL11111111 -0.2804 14 C -1.2276 -1.6704 0.9864 C.3 1 UNL11111111 -0.3685 15 C -3.0700 -0.0486 0.8890 C.3 1 UNL11111111 -0.3019 16 C -3.5667 1.0750 0.0055 C.2 1 UNL11111111 0.3388 17 H 0.5407 0.6630 0.8283 H 1 UNL11111111 0.2168 18 H 1.6637 -1.5217 1.3416 H 1 UNL11111111 0.2627 19 H 3.0131 0.3609 -1.0810 H 1 UNL11111111 0.2039 20 H 3.5701 -0.0440 1.4358 H 1 UNL11111111 0.2588 21 H 2.8395 1.5832 1.7911 H 1 UNL11111111 0.1575 22 H -0.8866 -1.1534 1.9069 H 1 UNL11111111 0.2197 23 H -1.7880 -2.5734 1.3127 H 1 UNL11111111 0.2014 24 H -0.5625 0.3687 -1.0474 H 1 UNL11111111 0.2947 25 H 1.9536 -1.9985 -1.4305 H 1 UNL11111111 0.3542 26 H -2.3950 -1.2352 -0.6743 H 1 UNL11111111 0.4254 27 H 1.4836 2.2133 -1.2867 H 1 UNL11111111 0.2995 28 H -2.6526 0.3971 1.8266 H 1 UNL11111111 0.2600 29 H -3.9174 -0.7026 1.2022 H 1 UNL11111111 0.2326 30 H 4.4525 2.3457 0.2136 H 1 UNL11111111 0.3447 31 H -5.2247 2.1577 -0.0907 H 1 UNL11111111 0.3524 @BOND 1 1 9 1 2 1 24 1 3 2 10 1 4 2 25 1 5 3 11 1 6 3 27 1 7 4 13 1 8 4 30 1 9 5 12 2 10 6 16 1 11 6 31 1 12 7 16 2 13 8 14 1 14 8 15 1 15 8 26 1 16 9 10 1 17 9 11 1 18 9 17 1 19 10 12 1 20 10 18 1 21 11 13 1 22 11 19 1 23 12 14 1 24 13 20 1 25 13 21 1 26 14 22 1 27 14 23 1 28 15 16 1 29 15 28 1 30 15 29 1