@MOLECULE (2s)-3-methyl-2-{[(2s,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexyl]amino}butanoic acid 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4644 1.8556 -1.1160 O.3 0 UNK0 -0.5788 2 O 1.1335 2.4798 1.5289 O.3 0 UNK0 -0.5437 3 O 2.7425 0.6792 -1.7893 O.3 0 UNK0 -0.5752 4 O 4.4535 -0.2283 0.4101 O.3 0 UNK0 -0.5511 5 O 3.1389 -2.8448 0.1825 O.3 0 UNK0 -0.5501 6 O -2.5651 0.9813 -1.6908 O.3 1 VAL1 -0.6022 7 OXT -4.1337 1.0031 -0.1093 O.2 1 VAL1 -0.4843 8 N -1.6708 0.1342 1.4611 N.3 1 VAL1 -0.5362 9 C 0.9043 0.8409 -0.2240 C.3 0 UNK0 0.0292 10 C 0.5125 1.2597 1.2063 C.3 0 UNK0 0.1119 11 C 2.4346 0.8035 -0.4140 C.3 0 UNK0 0.0733 12 C -1.0153 1.4522 1.3714 C.3 0 UNK0 -0.1681 13 CA -2.1308 -0.4063 0.1766 C.3 1 VAL1 -0.0268 14 CB -2.8609 -1.7606 0.3938 C.3 1 VAL1 -0.0702 15 C 3.0697 -0.4378 0.2423 C.3 0 UNK0 0.0721 16 C 2.8552 -1.7045 -0.6009 C.3 0 UNK0 -0.0363 17 CG1 -1.8809 -2.7783 0.9801 C.3 1 VAL1 -0.4443 18 CG2 -3.4188 -2.2699 -0.9373 C.3 1 VAL1 -0.4647 19 C -3.0906 0.5641 -0.5044 C.2 1 VAL1 0.5819 20 H 0.4460 -0.1311 -0.5096 H 0 UNK0 0.1377 21 H 0.9062 0.5500 1.9699 H 0 UNK0 0.1645 22 H 2.9138 1.7404 -0.0437 H 0 UNK0 0.1605 23 H -1.1825 2.0096 2.3256 H 0 UNK0 0.1645 24 H -1.4161 2.1057 0.5708 H 0 UNK0 0.1330 25 HA -1.2361 -0.5808 -0.4846 H 1 VAL1 0.1766 26 HB -3.7059 -1.6067 1.1091 H 1 VAL1 0.1451 27 H 2.7184 -0.5801 1.2912 H 0 UNK0 0.1629 28 H -2.4187 0.1353 2.1550 H 1 VAL1 0.2775 29 H 1.8035 -1.8502 -0.9008 H 0 UNK0 0.1432 30 H 3.4950 -1.7111 -1.5021 H 0 UNK0 0.1375 31 HG11 -1.4043 -2.3975 1.8949 H 1 VAL1 0.1658 32 HG12 -1.0743 -3.0231 0.2795 H 1 VAL1 0.1527 33 HG13 -2.3873 -3.7144 1.2385 H 1 VAL1 0.1442 34 HG21 -2.6360 -2.3761 -1.6972 H 1 VAL1 0.1544 35 HG22 -3.8825 -3.2569 -0.8130 H 1 VAL1 0.1571 36 HG23 -4.1928 -1.6070 -1.3420 H 1 VAL1 0.1496 37 H -0.4617 1.6823 -1.3988 H 0 UNK0 0.3420 38 H 1.0113 3.1281 0.7971 H 0 UNK0 0.3303 39 H 2.1730 1.2883 -2.3128 H 0 UNK0 0.3457 40 H 4.8631 0.0491 -0.4393 H 0 UNK0 0.3287 41 H 4.0253 -2.7480 0.5957 H 0 UNK0 0.3252 42 H -3.1552 1.5816 -2.2095 H 1 VAL1 0.3648 @BOND 1 1 9 1 2 1 37 1 3 2 10 1 4 2 38 1 5 3 11 1 6 3 39 1 7 4 15 1 8 4 40 1 9 5 16 1 10 5 41 1 11 6 19 1 12 6 42 1 13 7 19 2 14 8 12 1 15 8 13 1 16 8 28 1 17 9 10 1 18 9 11 1 19 9 20 1 20 10 12 1 21 10 21 1 22 11 15 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 14 1 27 13 19 1 28 13 25 1 29 14 17 1 30 14 18 1 31 14 26 1 32 15 16 1 33 15 27 1 34 16 29 1 35 16 30 1 36 17 31 1 37 17 32 1 38 17 33 1 39 18 34 1 40 18 35 1 41 18 36 1