@MOLECULE 4-[(2s,3r)-2-carboxy-3-hydroxy-1-azetidinyl]-n-[(3s)-3-carboxy-3-hydroxypropyl]-l-allothreonine 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1426 -2.1327 1.3575 O.3 1 UNL1111111111 -0.5431 2 O -1.8497 2.1450 -0.3657 O.3 1 UNL1111111111 -0.5665 3 O -5.7878 -1.3281 -1.1373 O.3 1 UNL1111111111 -0.6027 4 O -4.6715 0.5849 -1.3948 O.2 1 UNL1111111111 -0.4556 5 O 0.8457 3.9381 -0.5444 O.3 1 UNL1111111111 -0.5338 6 OXT 0.8503 3.3383 1.6071 O.2 1 UNL1111111111 -0.5209 7 O 4.6106 -0.6304 -1.8473 O.3 1 UNL1111111111 -0.5172 8 O 6.4345 -1.5109 0.9803 O.3 1 UNL1111111111 -0.5515 9 O 5.4580 -2.9128 -0.4625 O.2 1 UNL1111111111 -0.4970 10 N -2.6985 -0.4615 0.3949 N.3 1 UNL1111111111 -0.4093 11 N 1.3606 0.6638 0.4525 N.3 1 UNL1111111111 -0.5528 12 C -3.5461 -1.3688 -0.4449 C.3 1 UNL1111111111 -0.1333 13 C -3.8661 -2.2447 0.8281 C.3 1 UNL1111111111 0.1460 14 C -2.8787 -1.3246 1.6122 C.3 1 UNL1111111111 -0.1534 15 C -1.3318 -0.2140 -0.0694 C.3 1 UNL1111111111 -0.1786 16 C -1.0233 1.2491 0.3373 C.3 1 UNL1111111111 0.1631 17 CA 0.4181 1.6462 -0.0982 C.3 1 UNL1111111111 -0.0655 18 C -4.6665 -0.5528 -1.0226 C.2 1 UNL1111111111 0.6422 19 C 2.6938 0.7293 -0.1903 C.3 1 UNL1111111111 -0.0893 20 C 0.6987 3.0384 0.4510 C.2 1 UNL1111111111 0.6056 21 C 3.5140 -0.4705 0.3119 C.3 1 UNL1111111111 -0.3366 22 C 4.8286 -0.5515 -0.4659 C.3 1 UNL1111111111 0.0894 23 C 5.5804 -1.8004 -0.0271 C.2 1 UNL1111111111 0.5807 24 H -3.0330 -1.9309 -1.2506 H 1 UNL1111111111 0.1675 25 H -3.6111 -3.3091 0.7462 H 1 UNL1111111111 0.1354 26 H -1.9824 -1.8196 1.9989 H 1 UNL1111111111 0.1390 27 H -3.3560 -0.7416 2.4206 H 1 UNL1111111111 0.1806 28 H -1.2590 -0.3094 -1.1743 H 1 UNL1111111111 0.1553 29 H -0.5721 -0.9029 0.3583 H 1 UNL1111111111 0.1583 30 H -1.1889 1.4151 1.4251 H 1 UNL1111111111 0.1443 31 HA 0.4661 1.6541 -1.2213 H 1 UNL1111111111 0.1943 32 H -5.8114 -2.0318 0.6418 H 1 UNL1111111111 0.3491 33 H 1.4336 0.7529 1.4699 H 1 UNL1111111111 0.2753 34 H 2.5668 0.6637 -1.2965 H 1 UNL1111111111 0.1622 35 H 3.2272 1.6821 0.0158 H 1 UNL1111111111 0.1267 36 H -2.7547 1.7562 -0.4803 H 1 UNL1111111111 0.3622 37 H 2.9215 -1.4007 0.1871 H 1 UNL1111111111 0.1699 38 H 3.7137 -0.3815 1.3978 H 1 UNL1111111111 0.1625 39 H -6.5669 -0.8539 -1.5190 H 1 UNL1111111111 0.3690 40 H 5.4538 0.3700 -0.3612 H 1 UNL1111111111 0.1834 41 H 0.9667 4.8692 -0.2269 H 1 UNL1111111111 0.3541 42 H 4.1411 -1.4633 -2.0903 H 1 UNL1111111111 0.3315 43 H 6.9567 -2.2885 1.3026 H 1 UNL1111111111 0.3596 @BOND 1 1 13 1 2 1 32 1 3 2 16 1 4 2 36 1 5 3 18 1 6 3 39 1 7 4 18 2 8 5 20 1 9 5 41 1 10 6 20 2 11 7 22 1 12 7 42 1 13 8 23 1 14 8 43 1 15 9 23 2 16 10 12 1 17 10 14 1 18 10 15 1 19 11 17 1 20 11 19 1 21 11 33 1 22 12 13 1 23 12 18 1 24 12 24 1 25 13 14 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 16 1 30 15 28 1 31 15 29 1 32 16 17 1 33 16 30 1 34 17 20 1 35 17 31 1 36 19 21 1 37 19 34 1 38 19 35 1 39 21 22 1 40 21 37 1 41 21 38 1 42 22 23 1 43 22 40 1