@MOLECULE (2r)-2-amino-6-{4-[(2s)-2-amino-2-carboxyethyl]-3-[(3s)-3-amino-3-carboxypropyl]-5-hydroxy-1-pyridiniumyl}hexanoate 57 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 1.5274 3.1010 -1.4974 O.2 1 UNL1 -0.3708 2 OXT 2.0992 -4.9789 0.8526 O.3 1 UNL1 -0.5242 3 O 2.2020 -3.7609 -0.9756 O.2 1 UNL1 -0.4350 4 O -3.9888 -1.4258 -1.9352 O.co2 1 UNL1 -0.6867 5 OXT -2.9420 -0.9336 0.0103 O.co2 1 UNL1 -0.6449 6 O 5.2079 1.0131 -1.7493 O.co2 1 UNL1 -0.7039 7 OXT 6.0534 1.3469 0.3100 O.co2 1 UNL1 -0.7117 8 NZ -0.8290 2.0819 1.0654 N.pl3 1 UNL1 -0.0684 9 N -0.1835 -3.9032 1.6938 N.3 1 UNL1 -0.6542 10 N -6.1167 -0.2686 -1.5433 N.4 1 UNL1 -0.2947 11 N 3.4306 2.2090 0.8925 N.3 1 UNL1 -0.6788 12 C 0.6116 0.2445 0.4876 C.2 1 UNL1 -0.0356 13 CE -1.8792 2.6823 1.9123 C.3 1 UNL1 -0.1218 14 CD -3.1941 2.8620 1.1352 C.3 1 UNL1 -0.2918 15 C 0.9629 -1.1885 0.7358 C.3 1 UNL1 -0.2622 16 C 1.3616 1.0503 -0.3679 C.3 1 UNL1 0.1552 17 CG -3.9890 1.5539 1.1071 C.3 1 UNL1 -0.2775 18 C 0.0343 -2.0960 -0.0775 C.3 1 UNL1 -0.3231 19 C -0.4870 0.7811 1.1871 C.2 1 UNL1 -0.0043 20 CB -4.8146 1.3992 -0.1792 C.3 1 UNL1 -0.2867 21 C 2.6707 0.6864 -0.9407 C.3 1 UNL1 -0.3140 22 CA 0.1522 -3.5808 0.2913 C.3 1 UNL1 -0.0679 23 C 0.8780 2.3824 -0.5671 C.2 1 UNL1 0.2463 24 C -0.1862 2.8929 0.1640 C.2 1 UNL1 -0.2136 25 CA -5.1621 -0.0657 -0.3784 C.3 1 UNL1 -0.2235 26 CA 3.7314 0.9547 0.1536 C.3 1 UNL1 -0.1171 27 C 1.5714 -4.0820 -0.0084 C.2 1 UNL1 0.6075 28 C -3.8308 -0.9118 -0.8168 C.2 1 UNL1 0.7259 29 C 5.1890 1.1064 -0.5281 C.2 1 UNL1 0.7016 30 HE1 -1.5118 3.6662 2.2936 H 1 UNL1 0.1716 31 HE2 -2.0439 2.0493 2.8163 H 1 UNL1 0.1699 32 HD1 -2.9857 3.2203 0.1082 H 1 UNL1 0.1584 33 HD2 -3.7963 3.6644 1.6056 H 1 UNL1 0.1548 34 H 0.9143 -1.4166 1.8197 H 1 UNL1 0.1433 35 H 2.0281 -1.3949 0.4564 H 1 UNL1 0.2055 36 HG1 -4.6451 1.4787 1.9933 H 1 UNL1 0.1411 37 HG2 -3.2869 0.6891 1.1948 H 1 UNL1 0.1946 38 H 0.2549 -1.9738 -1.1626 H 1 UNL1 0.1832 39 H -1.0246 -1.7746 0.0279 H 1 UNL1 0.1817 40 H -1.0774 0.1455 1.8596 H 1 UNL1 0.1898 41 HB1 -4.2301 1.7740 -1.0464 H 1 UNL1 0.1574 42 HB2 -5.7215 2.0300 -0.1155 H 1 UNL1 0.1344 43 H 2.9436 1.2754 -1.8539 H 1 UNL1 0.2160 44 H 2.7546 -0.3666 -1.2808 H 1 UNL1 0.1903 45 HA -0.5355 -4.1673 -0.3828 H 1 UNL1 0.1670 46 H -0.5126 3.9278 0.0701 H 1 UNL1 0.1836 47 HA -5.5689 -0.5334 0.5378 H 1 UNL1 0.1674 48 HA 3.7777 0.1186 0.8781 H 1 UNL1 0.1363 49 H1 0.0592 -3.1535 2.3254 H 1 UNL1 0.2558 50 HXT 1.5068 -5.1719 1.6306 H 1 UNL1 0.3649 51 H2 -1.1658 -4.1043 1.8060 H 1 UNL1 0.2590 52 H1 -6.3625 0.6123 -1.9996 H 1 UNL1 0.2743 53 H2 -6.9661 -0.7560 -1.2592 H 1 UNL1 0.2745 54 H3 -5.5369 -0.9026 -2.2510 H 1 UNL1 0.3696 55 H 1.2525 4.0569 -1.5163 H 1 UNL1 0.3231 56 H1 3.4712 2.9928 0.2529 H 1 UNL1 0.2365 57 H2 4.1727 2.3603 1.5751 H 1 UNL1 0.2722 @BOND 1 54 10 1 2 52 10 1 3 4 28 ar 4 43 21 1 5 6 29 ar 6 10 53 1 7 10 25 1 8 55 1 1 9 1 23 1 10 44 21 1 11 38 18 1 12 41 20 1 13 3 27 2 14 21 16 1 15 21 26 1 16 28 25 1 17 28 5 ar 18 23 16 1 19 23 24 2 20 29 26 1 21 29 7 ar 22 45 22 1 23 25 20 1 24 25 47 1 25 16 12 1 26 20 42 1 27 20 17 1 28 18 39 1 29 18 22 1 30 18 15 1 31 27 22 1 32 27 2 1 33 46 24 1 34 32 14 1 35 26 48 1 36 26 11 1 37 24 8 1 38 56 11 1 39 22 9 1 40 35 15 1 41 12 15 1 42 12 19 2 43 15 34 1 44 2 50 1 45 11 57 1 46 8 19 1 47 8 13 1 48 17 14 1 49 17 37 1 50 17 36 1 51 14 33 1 52 14 13 1 53 19 40 1 54 9 51 1 55 9 49 1 56 13 30 1 57 13 31 1