@MOLECULE 5-[acetyl(2-hydroxyethyl)amino]-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.2905 -2.9401 -0.2975 I 1 UNL111111 0.0941 2 I 3.4429 -0.9397 0.1314 I 1 UNL111111 0.0932 3 I -1.2002 2.9463 0.7877 I 1 UNL111111 0.0924 4 O 4.5979 2.7616 -2.1540 O.3 1 UNL111111 -0.5719 5 O -4.6000 2.6581 -1.8905 O.3 1 UNL111111 -0.5790 6 O 2.3059 2.1719 1.7168 O.2 1 UNL111111 -0.4522 7 O -3.4634 0.0515 1.5193 O.2 1 UNL111111 -0.4636 8 O 1.0927 -5.6313 2.3267 O.3 1 UNL111111 -0.5518 9 O 1.7464 -4.5117 -1.5355 O.2 1 UNL111111 -0.5015 10 O 6.7074 4.0087 -0.1461 O.3 1 UNL111111 -0.5348 11 O -6.9052 3.6134 0.0201 O.3 1 UNL111111 -0.5517 12 N 0.9197 -2.9558 -0.1433 N.am 1 UNL111111 -0.5314 13 N 2.1829 2.5127 -0.5306 N.am 1 UNL111111 -0.5901 14 N -3.5020 0.4249 -0.7255 N.am 1 UNL111111 -0.5676 15 C 0.4548 -1.6302 0.0710 C.ar 1 UNL111111 0.1503 16 C 0.8886 0.7268 0.4421 C.ar 1 UNL111111 -0.1412 17 C -1.3919 -0.0776 0.3392 C.ar 1 UNL111111 -0.1372 18 C -0.9244 -1.3682 0.0979 C.ar 1 UNL111111 -0.0594 19 C 1.3575 -0.5674 0.2363 C.ar 1 UNL111111 -0.0855 20 C 1.3562 -3.7118 1.0444 C.3 1 UNL111111 -0.0660 21 C -0.4846 0.9684 0.4972 C.ar 1 UNL111111 -0.0373 22 C 3.0912 3.6575 -0.5121 C.3 1 UNL111111 -0.1109 23 C -4.9459 0.6529 -0.7608 C.3 1 UNL111111 -0.0928 24 C 4.5402 3.2141 -0.8117 C.3 1 UNL111111 0.0827 25 C -5.2345 2.1659 -0.7213 C.3 1 UNL111111 0.1067 26 C 1.8614 1.8565 0.6378 C.2 1 UNL111111 0.5651 27 C -2.8719 0.1602 0.4692 C.2 1 UNL111111 0.5645 28 C 1.2571 -3.4114 -1.4219 C.2 1 UNL111111 0.6159 29 C 0.5732 -5.0369 1.1462 C.3 1 UNL111111 -0.0185 30 C 5.5022 4.4112 -0.7527 C.3 1 UNL111111 -0.0349 31 C -6.7384 2.4663 -0.7952 C.3 1 UNL111111 -0.0613 32 C 0.9462 -2.5236 -2.5896 C.3 1 UNL111111 -0.5241 33 H 2.4452 -3.9501 0.9781 H 1 UNL111111 0.1669 34 H 1.1995 -3.1061 1.9653 H 1 UNL111111 0.1633 35 H 3.0544 4.1509 0.4902 H 1 UNL111111 0.1760 36 H 2.7543 4.4005 -1.2687 H 1 UNL111111 0.1517 37 H -5.3488 0.2056 -1.6989 H 1 UNL111111 0.1533 38 H -5.4342 0.1408 0.1029 H 1 UNL111111 0.1765 39 H 4.8658 2.4072 -0.1171 H 1 UNL111111 0.1537 40 H -4.7850 2.6454 0.1809 H 1 UNL111111 0.1610 41 H 1.8186 2.2294 -1.4234 H 1 UNL111111 0.3161 42 H -2.9918 0.6960 -1.5531 H 1 UNL111111 0.3237 43 H 0.7626 -5.6927 0.2754 H 1 UNL111111 0.1425 44 H -0.5052 -4.8753 1.2858 H 1 UNL111111 0.1234 45 H 5.6934 4.8265 -1.7598 H 1 UNL111111 0.1386 46 H 5.1441 5.2104 -0.0758 H 1 UNL111111 0.1485 47 H -7.0588 2.6684 -1.8319 H 1 UNL111111 0.1313 48 H -7.3585 1.6606 -0.3635 H 1 UNL111111 0.1320 49 H -0.1177 -2.5777 -2.8605 H 1 UNL111111 0.1825 50 H 1.5131 -2.8631 -3.4743 H 1 UNL111111 0.1889 51 H 1.1978 -1.4685 -2.4253 H 1 UNL111111 0.1689 52 H 4.4414 1.8010 -2.2069 H 1 UNL111111 0.3214 53 H -4.4877 3.6296 -1.8388 H 1 UNL111111 0.3294 54 H 0.7597 -6.5441 2.4157 H 1 UNL111111 0.3165 55 H 7.2534 3.4847 -0.7681 H 1 UNL111111 0.3163 56 H -7.6739 4.1411 -0.2588 H 1 UNL111111 0.3174 @BOND 1 50 32 1 2 49 32 1 3 32 51 1 4 32 28 1 5 52 4 1 6 4 24 1 7 5 53 1 8 5 25 1 9 47 31 1 10 45 30 1 11 37 23 1 12 42 14 1 13 9 28 2 14 41 13 1 15 28 12 am 16 36 22 1 17 24 30 1 18 24 22 1 19 24 39 1 20 31 25 1 21 31 48 1 22 31 11 1 23 23 14 1 24 23 25 1 25 23 38 1 26 30 46 1 27 30 10 1 28 14 27 am 29 25 40 1 30 55 10 1 31 13 22 1 32 13 26 am 33 22 35 1 34 1 18 1 35 56 11 1 36 12 15 1 37 12 20 1 38 15 18 ar 39 15 19 ar 40 18 17 ar 41 2 19 1 42 19 16 ar 43 43 29 1 44 17 27 1 45 17 21 ar 46 16 21 ar 47 16 26 1 48 27 7 2 49 21 3 1 50 26 6 2 51 33 20 1 52 20 29 1 53 20 34 1 54 29 44 1 55 29 8 1 56 8 54 1