@MOLECULE (2s)-[(2s,3s,4s,5s)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)-2-piperidinyl](l-tyrosylamino)acetic acid 54 55 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.8424 -1.1776 1.2494 O.3 2 UNK2 -0.5202 2 O -1.9866 -1.4912 1.1214 O.3 2 UNK2 -0.5710 3 O -5.0485 1.4547 0.6495 O.3 2 UNK2 -0.5136 4 O -1.8740 2.1798 -1.8655 O.3 2 UNK2 -0.3594 5 O -5.2751 -2.1745 -1.3026 O.3 2 UNK2 -0.5344 6 O -0.7049 1.3776 2.2163 O.3 2 UNK2 -0.5714 7 O -0.2601 3.0427 0.7941 O.2 2 UNK2 -0.4916 8 O 1.6657 -0.4987 -1.4396 O.2 1 TYR1 -0.5171 9 OH 6.9789 1.6166 -0.9767 O.3 1 TYR1 -0.4705 10 N -2.5964 1.5514 -0.8260 N.4 2 UNK2 -0.2375 11 N 0.4025 -0.3523 0.4390 N.am 2 UNK2 -0.5972 12 N 2.7105 -2.9739 -0.8184 N.3 1 TYR1 -0.6188 13 C -4.0449 -0.7212 0.1805 C.3 2 UNK2 0.1213 14 C -2.6501 -0.3109 0.7080 C.3 2 UNK2 0.0812 15 C -1.8303 0.3231 -0.4457 C.3 2 UNK2 -0.0684 16 C -4.7759 0.5325 -0.3695 C.3 2 UNK2 0.1317 17 C -3.9014 1.2050 -1.4463 C.3 2 UNK2 -0.2113 18 C -0.3889 0.7579 -0.0604 C.3 2 UNK2 0.0097 19 C -3.9755 -1.8539 -0.8637 C.3 2 UNK2 -0.0544 20 C -0.4284 1.8691 0.9807 C.2 2 UNK2 0.6290 21 C 1.3628 -0.9552 -0.3601 C.2 1 TYR1 0.5257 22 CA 2.0463 -2.2019 0.2408 C.3 1 TYR1 -0.0062 23 CB 3.0712 -1.7259 1.2933 C.3 1 TYR1 -0.2846 24 CG 4.1080 -0.8100 0.7121 C.ar 1 TYR1 -0.0767 25 CD1 5.3186 -1.3353 0.2449 C.ar 1 TYR1 -0.1018 26 CD2 3.8655 0.5606 0.6247 C.ar 1 TYR1 -0.0820 27 CE1 6.2761 -0.5054 -0.3222 C.ar 1 TYR1 -0.2452 28 CE2 4.8082 1.4161 0.0624 C.ar 1 TYR1 -0.2963 29 CZ 5.9999 0.8624 -0.4087 C.ar 1 TYR1 0.2893 30 H -2.7434 0.3849 1.5737 H 2 UNK2 0.1576 31 H -1.7275 -0.4114 -1.2857 H 2 UNK2 0.1671 32 H -5.7886 0.2643 -0.7513 H 2 UNK2 0.1749 33 H -3.8122 0.5751 -2.3551 H 2 UNK2 0.1571 34 H -4.3765 2.1601 -1.7792 H 2 UNK2 0.1840 35 H 0.1145 1.1804 -0.9960 H 2 UNK2 0.2224 36 H -3.4993 -2.7601 -0.4441 H 2 UNK2 0.1388 37 H -3.4484 -1.5682 -1.7908 H 2 UNK2 0.1511 38 H -4.4439 -1.9778 1.6541 H 2 UNK2 0.3107 39 H -2.0847 -1.6131 2.0883 H 2 UNK2 0.3304 40 H 0.0061 -0.8389 1.2353 H 2 UNK2 0.3296 41 H -4.2249 1.9063 0.9385 H 2 UNK2 0.3220 42 H -1.4795 2.9788 -1.3974 H 2 UNK2 0.3203 43 H -5.8797 -2.2546 -0.5287 H 2 UNK2 0.3282 44 HA 1.2851 -2.8679 0.7227 H 1 TYR1 0.1567 45 HB1 2.5432 -1.2362 2.1349 H 1 TYR1 0.1513 46 HB2 3.5587 -2.6260 1.7325 H 1 TYR1 0.1699 47 H -0.6969 2.0667 2.9270 H 2 UNK2 0.3598 48 H1 2.0687 -3.2127 -1.5612 H 1 TYR1 0.2577 49 H2 3.4827 -2.4585 -1.2249 H 1 TYR1 0.2704 50 HD1 5.5088 -2.4070 0.3217 H 1 TYR1 0.1592 51 HD2 2.9231 0.9705 0.9905 H 1 TYR1 0.1549 52 HE1 7.2201 -0.8947 -0.6942 H 1 TYR1 0.1764 53 HE2 4.6120 2.4800 -0.0139 H 1 TYR1 0.1647 54 HH 6.7336 2.5729 -1.0142 H 1 TYR1 0.3268 @BOND 1 33 17 1 2 4 42 1 3 4 10 1 4 37 19 1 5 34 17 1 6 48 12 1 7 17 10 1 8 17 16 1 9 8 21 2 10 5 19 1 11 5 43 1 12 31 15 1 13 49 12 1 14 54 9 1 15 35 18 1 16 9 29 1 17 19 36 1 18 19 13 1 19 10 15 1 20 12 22 1 21 32 16 1 22 52 27 1 23 15 18 1 24 15 14 1 25 29 27 ar 26 29 28 ar 27 16 13 1 28 16 3 1 29 21 22 1 30 21 11 am 31 27 25 ar 32 18 11 1 33 18 20 1 34 53 28 1 35 28 26 ar 36 13 14 1 37 13 1 1 38 22 44 1 39 22 23 1 40 25 50 1 41 25 24 ar 42 11 40 1 43 26 24 ar 44 26 51 1 45 3 41 1 46 14 2 1 47 14 30 1 48 24 23 1 49 7 20 2 50 20 6 1 51 2 39 1 52 1 38 1 53 23 46 1 54 23 45 1 55 6 47 1