@MOLECULE 1-deoxy-1-{[n-(3,5-diacetamido-2,4,6-triiodobenzoyl)-n-methylglycyl](methyl)amino}-d-glucitol 66 66 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.7575 0.2602 -2.3629 I 1 UNL111111 0.0916 2 I 1.0319 3.2199 1.4436 I 1 UNL111111 0.0836 3 I 2.9835 -1.5414 -1.7464 I 1 UNL111111 0.0635 4 O -0.5938 -2.0229 3.9377 O.3 1 UNL111111 -0.6037 5 O -2.1781 -3.8857 2.7644 O.3 1 UNL111111 -0.5630 6 O 0.4369 -4.3100 2.3480 O.3 1 UNL111111 -0.5903 7 O 1.9442 -2.9097 3.9735 O.3 1 UNL111111 -0.5828 8 O 3.5356 -0.7760 2.3191 O.3 1 UNL111111 -0.5830 9 O -4.6857 0.8266 0.6671 O.2 1 UNL111111 -0.5151 10 O -1.9101 3.5073 -0.8888 O.2 1 UNL111111 -0.4517 11 O 3.5000 2.4317 -1.7254 O.2 1 UNL111111 -0.4909 12 O -0.8017 -2.7321 -0.8030 O.2 1 UNL111111 -0.5478 13 N -3.7948 -1.0507 1.5338 N.am 1 UNL111111 -0.4871 14 N -2.4012 2.3746 1.0094 N.am 1 UNL111111 -0.4338 15 N 3.0165 1.1423 0.0741 N.am 1 UNL111111 -0.6383 16 N -0.1226 -1.5217 -2.5802 N.am 1 UNL111111 -0.6106 17 C -0.5855 -2.0839 2.5250 C.3 1 UNL111111 0.0497 18 C -1.9832 -2.6244 2.1522 C.3 1 UNL111111 0.1090 19 C 0.5684 -2.9518 1.9838 C.3 1 UNL111111 0.0437 20 C -3.0859 -1.6585 2.6575 C.3 1 UNL111111 -0.1237 21 C 1.9343 -2.5515 2.5941 C.3 1 UNL111111 0.0711 22 C 2.1739 -1.0393 2.5827 C.3 1 UNL111111 -0.0230 23 C -3.7671 0.3073 1.2649 C.2 1 UNL111111 0.5340 24 C -4.9458 -1.8123 1.0317 C.3 1 UNL111111 -0.2268 25 C -2.5075 1.0820 1.6727 C.3 1 UNL111111 -0.1509 26 C -1.7278 2.5317 -0.1951 C.2 1 UNL111111 0.5550 27 C -3.4970 3.3216 1.2680 C.3 1 UNL111111 -0.2325 28 C -0.6412 1.5424 -0.5231 C.ar 1 UNL111111 -0.1088 29 C -0.8757 0.5059 -1.4236 C.ar 1 UNL111111 -0.0827 30 C 0.6379 1.7151 0.0067 C.ar 1 UNL111111 -0.0769 31 C 1.6976 0.8851 -0.3910 C.ar 1 UNL111111 0.1826 32 C 0.1484 -0.3967 -1.7466 C.ar 1 UNL111111 0.1734 33 C 1.4355 -0.1983 -1.2383 C.ar 1 UNL111111 -0.1233 34 C 3.8810 1.9267 -0.6968 C.2 1 UNL111111 0.6220 35 C -0.6197 -2.6864 -2.0002 C.2 1 UNL111111 0.6534 36 C 5.2554 2.0835 -0.1183 C.3 1 UNL111111 -0.5262 37 C -0.8922 -3.8147 -2.9445 C.3 1 UNL111111 -0.5338 38 H -0.4735 -1.0348 2.1628 H 1 UNL111111 0.1299 39 H -2.0749 -2.8432 1.0607 H 1 UNL111111 0.1920 40 H 0.5992 -2.9131 0.8677 H 1 UNL111111 0.1710 41 H -2.6608 -0.8874 3.3366 H 1 UNL111111 0.1578 42 H -3.8008 -2.2391 3.2916 H 1 UNL111111 0.1588 43 H 2.7625 -3.1021 2.0917 H 1 UNL111111 0.1563 44 H 1.6510 -0.5380 1.7462 H 1 UNL111111 0.1469 45 H 1.8794 -0.5703 3.5422 H 1 UNL111111 0.1490 46 H 0.2907 -2.2870 4.2962 H 1 UNL111111 0.3625 47 H -2.0124 -3.8086 3.7356 H 1 UNL111111 0.3362 48 H -0.5261 -4.5446 2.3992 H 1 UNL111111 0.3631 49 H -5.8241 -1.7193 1.6912 H 1 UNL111111 0.1351 50 H -5.2379 -1.4381 0.0309 H 1 UNL111111 0.1691 51 H -4.6750 -2.8773 0.9317 H 1 UNL111111 0.1508 52 H -1.5996 0.4675 1.4627 H 1 UNL111111 0.1713 53 H -2.5265 1.2571 2.7781 H 1 UNL111111 0.1718 54 H 1.7100 -3.8690 4.0526 H 1 UNL111111 0.3516 55 H 4.0969 -1.0330 3.0785 H 1 UNL111111 0.3396 56 H -3.7963 3.2791 2.3251 H 1 UNL111111 0.1391 57 H -3.1554 4.3489 1.0371 H 1 UNL111111 0.1670 58 H -4.3846 3.1100 0.6401 H 1 UNL111111 0.1694 59 H 3.3422 0.6215 0.8867 H 1 UNL111111 0.3552 60 H 0.0528 -1.4288 -3.5695 H 1 UNL111111 0.3316 61 H 5.7626 1.1177 0.0112 H 1 UNL111111 0.1768 62 H 5.2311 2.5870 0.8586 H 1 UNL111111 0.1796 63 H 5.8797 2.6974 -0.7883 H 1 UNL111111 0.1895 64 H -0.0074 -4.0968 -3.5310 H 1 UNL111111 0.1776 65 H -1.7037 -3.5745 -3.6467 H 1 UNL111111 0.1822 66 H -1.2068 -4.7116 -2.3826 H 1 UNL111111 0.1931 @BOND 1 65 37 1 2 60 16 1 3 64 37 1 4 37 66 1 5 37 35 1 6 16 35 am 7 16 32 1 8 1 29 1 9 35 12 2 10 32 29 ar 11 32 33 ar 12 3 33 1 13 11 34 2 14 29 28 ar 15 33 31 ar 16 10 26 2 17 63 36 1 18 34 36 1 19 34 15 am 20 28 26 1 21 28 30 ar 22 31 30 ar 23 31 15 1 24 26 14 am 25 36 61 1 26 36 62 1 27 30 2 1 28 50 24 1 29 15 59 1 30 58 27 1 31 9 23 2 32 40 19 1 33 51 24 1 34 14 27 1 35 14 25 1 36 24 13 1 37 24 49 1 38 57 27 1 39 39 18 1 40 23 13 am 41 23 25 1 42 27 56 1 43 52 25 1 44 13 20 1 45 25 53 1 46 44 22 1 47 19 6 1 48 19 17 1 49 19 21 1 50 43 21 1 51 18 17 1 52 18 20 1 53 18 5 1 54 38 17 1 55 8 22 1 56 8 55 1 57 6 48 1 58 17 4 1 59 22 21 1 60 22 45 1 61 21 7 1 62 20 42 1 63 20 41 1 64 5 47 1 65 4 46 1 66 7 54 1