@MOLECULE (2s,3s,4s,5r,6s)-6-(4-{4-[(2s)-2-amino-2-carboxyethyl]-2,6-diiodophenoxy}-2-iodophenoxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acid 55 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.2496 0.8791 0.9151 C.3 1 UNL1 0.2605 2 C 5.7840 0.7238 0.9386 C.3 1 UNL1 0.0354 3 C 6.4954 1.9720 1.5002 C.3 1 UNL1 0.1072 4 C 5.8721 3.3019 1.0325 C.3 1 UNL1 0.1008 5 C 4.3263 3.2312 0.9917 C.3 1 UNL1 -0.0175 6 CA -7.0677 1.0394 0.8254 C.3 1 UNL1 0.0107 7 C 0.7918 -1.9645 -0.7412 C.ar 1 UNL1 -0.1845 8 C 0.1809 0.3057 -0.0611 C.ar 1 UNL1 -0.2139 9 C 1.5245 0.6006 0.1382 C.ar 1 UNL1 -0.1721 10 C -4.0447 1.2119 -0.8685 C.ar 1 UNL1 -0.1711 11 C -4.0882 0.0897 1.2797 C.ar 1 UNL1 -0.1659 12 C -5.7674 1.8821 0.8232 C.3 1 UNL1 -0.3435 13 H 5.8596 -1.1757 1.5000 H 1 UNL1 0.3360 14 H 8.3551 1.3094 1.3758 H 1 UNL1 0.3278 15 H 5.9924 5.1353 1.7550 H 1 UNL1 0.3385 16 H1 -7.7822 1.4351 -1.0851 H 1 UNL1 0.2668 17 H2 -6.9083 0.0389 -0.9759 H 1 UNL1 0.2675 18 C 2.4915 -0.3806 -0.0859 C.ar 1 UNL1 0.1773 19 C 2.1300 -1.6647 -0.5197 C.ar 1 UNL1 -0.0990 20 C -0.1607 -0.9677 -0.5070 C.ar 1 UNL1 0.1872 21 C -2.4420 -0.5209 -0.3745 C.ar 1 UNL1 0.1496 22 C -2.9576 0.4338 -1.2553 C.ar 1 UNL1 -0.1119 23 C -4.6071 1.0418 0.3976 C.ar 1 UNL1 0.0144 24 C -3.0026 -0.6887 0.8958 C.ar 1 UNL1 -0.1055 25 O 2.7661 4.4040 -0.5049 O.2 1 UNL1 -0.4325 26 O -8.7025 2.8620 1.0040 O.2 1 UNL1 -0.4949 27 O 6.1031 -0.2948 1.8612 O.3 1 UNL1 -0.5542 28 O 7.7958 1.9925 0.9474 O.3 1 UNL1 -0.5387 29 O 6.2184 4.2212 2.0436 O.3 1 UNL1 -0.5400 30 O 4.3920 5.5340 0.5206 O.3 1 UNL1 -0.6026 31 OXT -8.4217 1.4475 2.7104 O.3 1 UNL1 -0.5572 32 C 3.7116 4.3872 0.2259 C.2 1 UNL1 0.6152 33 C -8.1548 1.8963 1.4602 C.2 1 UNL1 0.6239 34 O 3.8368 -0.1419 0.0365 O.3 1 UNL1 -0.3473 35 O -1.4437 -1.3777 -0.7962 O.3 1 UNL1 -0.2771 36 H 4.0582 6.3334 0.0453 H 1 UNL1 0.3690 37 HXT -9.1413 1.9464 3.1709 H 1 UNL1 0.3569 38 O 3.9036 2.0982 0.2653 O.3 1 UNL1 -0.4048 39 N -7.5568 0.6454 -0.4988 N.3 1 UNL1 -0.6287 40 I 3.5503 -3.1940 -0.8638 I 1 UNL1 0.0255 41 I -2.2327 -2.0907 2.2791 I 1 UNL1 0.0579 42 I -2.1203 0.7536 -3.1701 I 1 UNL1 0.0778 43 H 3.7506 0.8024 1.9007 H 1 UNL1 0.1382 44 H 6.1761 0.4638 -0.0735 H 1 UNL1 0.1705 45 H 6.5613 1.9329 2.6145 H 1 UNL1 0.1627 46 H 6.3083 3.6173 0.0573 H 1 UNL1 0.1625 47 H 3.9100 3.2162 2.0312 H 1 UNL1 0.1709 48 H 0.4534 -2.9429 -1.0890 H 1 UNL1 0.1919 49 H -0.5750 1.0693 0.1151 H 1 UNL1 0.1770 50 H 1.8084 1.6133 0.4366 H 1 UNL1 0.1954 51 H -4.4629 1.9677 -1.5375 H 1 UNL1 0.1767 52 H -4.5459 -0.0218 2.2660 H 1 UNL1 0.1792 53 H -5.8925 2.7716 0.1698 H 1 UNL1 0.1724 54 H -5.5856 2.3017 1.8372 H 1 UNL1 0.1749 55 HA -6.9161 0.1011 1.4311 H 1 UNL1 0.1849 @BOND 1 42 22 1 2 51 10 1 3 22 10 ar 4 22 21 ar 5 48 7 1 6 16 39 1 7 17 39 1 8 10 23 ar 9 40 19 1 10 35 20 1 11 35 21 1 12 7 19 ar 13 7 20 ar 14 19 18 ar 15 20 8 ar 16 25 32 2 17 39 6 1 18 21 24 ar 19 18 34 1 20 18 9 ar 21 44 2 1 22 8 49 1 23 8 9 ar 24 34 1 1 25 36 30 1 26 46 4 1 27 9 50 1 28 53 12 1 29 32 30 1 30 32 5 1 31 38 1 1 32 38 5 1 33 23 12 1 34 23 11 ar 35 12 6 1 36 12 54 1 37 6 55 1 38 6 33 1 39 24 11 ar 40 24 41 1 41 1 2 1 42 1 43 1 43 2 3 1 44 2 27 1 45 28 14 1 46 28 3 1 47 5 4 1 48 5 47 1 49 26 33 2 50 4 3 1 51 4 29 1 52 11 52 1 53 33 31 1 54 13 27 1 55 3 45 1 56 15 29 1 57 31 37 1