@MOLECULE 3-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 P 6.3311 2.2630 -0.1871 P.3 1 UNL1111111111 0.3395 2 O 5.2561 3.1049 -0.9962 O.3 1 UNL1111111111 -0.2792 3 O 6.4756 3.1596 1.1327 O.3 1 UNL1111111111 -0.3508 4 O 5.5164 1.0579 0.4932 O.3 1 UNL1111111111 -0.3344 5 C 5.2715 -0.1761 -0.2145 C.3 1 UNL1111111111 -0.0247 6 C 4.8059 -1.1148 0.9297 C.3 1 UNL1111111111 0.0357 7 C 5.9965 -1.4679 1.8250 C.3 1 UNL1111111111 -0.4501 8 C 3.7079 -0.4337 1.7506 C.3 1 UNL1111111111 -0.4636 9 C 4.2642 -2.4364 0.3160 C.3 1 UNL1111111111 0.0336 10 O 5.2023 -3.0035 -0.5589 O.3 1 UNL1111111111 -0.5220 11 C 2.9665 -2.1971 -0.4645 C.2 1 UNL1111111111 0.5337 12 O 2.9846 -1.7697 -1.6011 O.2 1 UNL1111111111 -0.5297 13 N 1.7878 -2.5045 0.1784 N.am 1 UNL1111111111 -0.6000 14 C 0.5004 -2.1773 -0.4394 C.3 1 UNL1111111111 -0.0461 15 C -0.2952 -1.2373 0.4873 C.3 1 UNL1111111111 -0.3999 16 C -1.4951 -0.6995 -0.2590 C.2 1 UNL1111111111 0.5826 17 O -1.4271 0.2307 -1.0338 O.2 1 UNL1111111111 -0.5193 18 N -2.7015 -1.3316 -0.0234 N.am 1 UNL1111111111 -0.6132 19 C -3.9112 -0.8413 -0.6947 C.3 1 UNL1111111111 -0.0461 20 C -4.3621 0.4877 -0.0704 C.3 1 UNL1111111111 -0.3530 21 S -5.8945 1.1197 -0.8245 S.3 1 UNL1111111111 -0.0319 22 C -7.1555 0.0156 -0.1692 C.2 1 UNL1111111111 0.4308 23 O -6.8960 -0.9374 0.5083 O.2 1 UNL1111111111 -0.4191 24 C -8.5617 0.3711 -0.5795 C.3 1 UNL1111111111 -0.4525 25 C -9.3073 0.9381 0.5887 C.2 1 UNL1111111111 0.6571 26 O -8.8934 1.5814 1.5124 O.2 1 UNL1111111111 -0.4725 27 O -10.6253 0.6349 0.4665 O.3 1 UNL1111111111 -0.5587 28 H 4.4651 -0.0230 -0.9629 H 1 UNL1111111111 0.1472 29 H 6.1698 -0.5906 -0.7143 H 1 UNL1111111111 0.1409 30 H 6.4863 -0.5640 2.2085 H 1 UNL1111111111 0.1604 31 H 5.6973 -2.0716 2.6863 H 1 UNL1111111111 0.1361 32 H 6.7535 -2.0370 1.2673 H 1 UNL1111111111 0.1626 33 H 4.1193 0.4287 2.2981 H 1 UNL1111111111 0.1734 34 H 2.9082 -0.0376 1.1133 H 1 UNL1111111111 0.1545 35 H 3.2676 -1.1032 2.4929 H 1 UNL1111111111 0.1310 36 H 4.1535 -3.2189 1.1005 H 1 UNL1111111111 0.1536 37 H 5.1940 -2.5347 -1.4305 H 1 UNL1111111111 0.3371 38 H 1.7685 -2.8533 1.1197 H 1 UNL1111111111 0.3077 39 H 0.6700 -1.6868 -1.4348 H 1 UNL1111111111 0.1935 40 H -0.0667 -3.1139 -0.6380 H 1 UNL1111111111 0.1416 41 H -0.5714 -1.7437 1.4278 H 1 UNL1111111111 0.1558 42 H 0.3435 -0.3729 0.7810 H 1 UNL1111111111 0.1895 43 H -2.8119 -2.0478 0.6698 H 1 UNL1111111111 0.3124 44 H -3.6895 -0.7062 -1.7830 H 1 UNL1111111111 0.1664 45 H -4.7027 -1.6209 -0.6063 H 1 UNL1111111111 0.1518 46 H -4.4828 0.3832 1.0249 H 1 UNL1111111111 0.1766 47 H -3.5790 1.2647 -0.2298 H 1 UNL1111111111 0.1970 48 H -8.6145 1.0877 -1.4329 H 1 UNL1111111111 0.2106 49 H -9.0808 -0.5473 -0.9613 H 1 UNL1111111111 0.2179 50 H 4.4390 3.2646 -0.3906 H 1 UNL1111111111 0.3092 51 H 7.1418 2.7086 1.7642 H 1 UNL1111111111 0.3165 52 H -11.1829 0.9727 1.2121 H 1 UNL1111111111 0.3608 53 O 7.5163 1.9652 -0.9678 O.2 1 UNL1111111111 -0.2501 @BOND 1 1 4 1 2 1 3 1 3 1 53 2 4 2 1 1 5 2 50 1 6 3 51 1 7 5 4 1 8 5 28 1 9 5 6 1 10 6 8 1 11 7 6 1 12 7 30 1 13 7 31 1 14 8 34 1 15 8 35 1 16 8 33 1 17 9 6 1 18 9 11 1 19 9 36 1 20 10 9 1 21 11 12 2 22 13 11 am 23 14 13 1 24 14 40 1 25 14 39 1 26 15 14 1 27 16 15 1 28 16 17 2 29 18 16 am 30 19 18 1 31 19 44 1 32 20 19 1 33 20 46 1 34 21 20 1 35 21 22 1 36 22 23 2 37 24 22 1 38 24 25 1 39 24 48 1 40 25 27 1 41 26 25 2 42 27 52 1 43 29 5 1 44 32 7 1 45 37 10 1 46 38 13 1 47 41 15 1 48 42 15 1 49 43 18 1 50 45 19 1 51 47 20 1 52 49 24 1