@MOLECULE (2s)-2-amino-3-(4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2h-pyran-2-yl]oxy}phenyl)propanoic acid 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4814 -0.2515 -0.0695 O.3 1 UNL1111111111 -0.4545 2 O -1.2005 1.9497 -0.3334 O.3 1 UNL1111111111 -0.3596 3 O -5.4194 0.2150 -0.7541 O.3 1 UNL1111111111 -0.5564 4 O -4.3863 -2.4159 0.0406 O.3 1 UNL1111111111 -0.5401 5 O -3.8972 2.2529 0.7534 O.3 1 UNL1111111111 -0.5451 6 O -0.2709 -2.7161 0.7986 O.3 1 UNL1111111111 -0.5461 7 O 2.8505 -1.7263 0.2047 O.3 1 UNL1111111111 -0.5629 8 OXT 4.4420 -1.6760 -1.3578 O.2 1 UNL1111111111 -0.5097 9 N 6.0796 -0.4086 0.7249 N.3 1 UNL1111111111 -0.6338 10 C -4.3087 -0.0070 0.0917 C.3 1 UNL1111111111 0.0403 11 C -3.5917 -1.3105 -0.3004 C.3 1 UNL1111111111 0.0398 12 C -3.4230 1.2409 -0.1083 C.3 1 UNL1111111111 0.0681 13 C -2.2178 -1.3647 0.3915 C.3 1 UNL1111111111 0.0176 14 C -1.9744 1.0041 0.3748 C.3 1 UNL1111111111 0.2940 15 C -1.3730 -2.5630 -0.0659 C.3 1 UNL1111111111 -0.0090 16 C 0.1586 1.7791 -0.1955 C.ar 1 UNL1111111111 0.2353 17 C 0.8716 1.6275 -1.3858 C.ar 1 UNL1111111111 -0.2006 18 C 0.7857 1.8278 1.0488 C.ar 1 UNL1111111111 -0.2358 19 C 2.8963 1.4587 -0.0753 C.ar 1 UNL1111111111 -0.0445 20 C 4.3654 1.1880 0.0006 C.3 1 UNL1111111111 -0.2879 21 C 2.2509 1.4691 -1.3156 C.ar 1 UNL1111111111 -0.1287 22 C 2.1672 1.6692 1.0978 C.ar 1 UNL1111111111 -0.1197 23 CA 4.6306 -0.2120 0.6038 C.3 1 UNL1111111111 0.0127 24 C 4.0064 -1.2570 -0.3192 C.2 1 UNL1111111111 0.5854 25 H -4.6958 -0.0493 1.1366 H 1 UNL1111111111 0.1426 26 H -3.5016 -1.4055 -1.4085 H 1 UNL1111111111 0.1769 27 H -3.4506 1.5952 -1.1649 H 1 UNL1111111111 0.1688 28 H -2.2994 -1.3433 1.4999 H 1 UNL1111111111 0.1403 29 H -1.8379 1.1070 1.4692 H 1 UNL1111111111 0.1360 30 H -1.0168 -2.4406 -1.1051 H 1 UNL1111111111 0.1365 31 H -1.9277 -3.5158 0.0347 H 1 UNL1111111111 0.1588 32 H -5.8971 -0.6298 -0.9124 H 1 UNL1111111111 0.3361 33 H -4.4878 -2.5100 1.0106 H 1 UNL1111111111 0.3185 34 H -4.7725 2.5749 0.4424 H 1 UNL1111111111 0.3360 35 H 0.3092 -1.9219 0.7594 H 1 UNL1111111111 0.3313 36 H 0.3448 1.6184 -2.3374 H 1 UNL1111111111 0.1738 37 H 0.2103 1.9855 1.9560 H 1 UNL1111111111 0.1640 38 H 4.8488 1.2744 -0.9936 H 1 UNL1111111111 0.1621 39 H 4.8788 1.9497 0.6311 H 1 UNL1111111111 0.1770 40 H 2.8243 1.3318 -2.2321 H 1 UNL1111111111 0.1595 41 H 2.6791 1.6982 2.0589 H 1 UNL1111111111 0.1550 42 HA 4.1691 -0.2813 1.6270 H 1 UNL1111111111 0.1794 43 H1 6.5480 -0.4007 -0.1698 H 1 UNL1111111111 0.2674 44 H2 6.3179 -1.2523 1.2210 H 1 UNL1111111111 0.2607 45 H 2.4061 -2.4245 -0.3394 H 1 UNL1111111111 0.3604 @BOND 1 1 13 1 2 1 14 1 3 2 14 1 4 2 16 1 5 3 10 1 6 3 32 1 7 4 11 1 8 4 33 1 9 5 12 1 10 5 34 1 11 6 15 1 12 6 35 1 13 7 24 1 14 7 45 1 15 8 24 2 16 9 23 1 17 9 43 1 18 9 44 1 19 10 11 1 20 10 12 1 21 10 25 1 22 11 13 1 23 11 26 1 24 12 14 1 25 12 27 1 26 13 15 1 27 13 28 1 28 14 29 1 29 15 30 1 30 15 31 1 31 16 17 ar 32 16 18 ar 33 17 21 ar 34 17 36 1 35 18 22 ar 36 18 37 1 37 19 20 1 38 19 21 ar 39 19 22 ar 40 20 23 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 24 1 46 23 42 1