@MOLECULE diethyl 3,3'-[(1,6-dioxo-1,6-hexanediyl)diimino]bis(2,4,6-triiodobenzoate) 60 61 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.4287 -0.1238 2.4601 I 1 UNL111111 0.0966 2 I 1.3244 0.8681 -2.0557 I 1 UNL111111 0.0749 3 I -3.6011 2.7460 -2.4468 I 1 UNL111111 0.0536 4 I 6.1380 1.7738 1.5327 I 1 UNL111111 0.0539 5 I -6.6581 -1.9066 -0.2072 I 1 UNL111111 0.0562 6 I 5.1548 -3.7312 -0.6703 I 1 UNL111111 0.0744 7 O -3.0286 3.7330 0.9734 O.2 1 UNL111111 -0.4885 8 O 2.4043 1.9482 1.8411 O.2 1 UNL111111 -0.4758 9 O -4.6293 -1.8697 2.8362 O.3 1 UNL111111 -0.3837 10 O 1.6767 -2.7911 -1.4411 O.3 1 UNL111111 -0.3774 11 O -3.4309 -3.1405 1.4134 O.2 1 UNL111111 -0.4672 12 O 2.8347 -2.2999 -3.3030 O.2 1 UNL111111 -0.4632 13 N -1.7434 2.0631 0.1349 N.am 1 UNL111111 -0.6140 14 N 3.4218 2.3325 -0.1476 N.am 1 UNL111111 -0.6395 15 C 0.0900 3.8311 1.9699 C.3 1 UNL111111 -0.2608 16 C 1.4088 4.5991 2.0854 C.3 1 UNL111111 -0.2417 17 C -0.6743 4.1873 0.6925 C.3 1 UNL111111 -0.3602 18 C 2.4432 4.2291 1.0170 C.3 1 UNL111111 -0.3622 19 C -1.9328 3.3570 0.6363 C.2 1 UNL111111 0.6002 20 C 2.7180 2.7460 0.9925 C.2 1 UNL111111 0.6040 21 C -2.8214 1.1419 0.0591 C.ar 1 UNL111111 0.1793 22 C 3.8005 0.9695 -0.2877 C.ar 1 UNL111111 0.1608 23 C -2.9129 0.0654 0.9576 C.ar 1 UNL111111 -0.0857 24 C 3.0395 0.0964 -1.0805 C.ar 1 UNL111111 -0.0671 25 C -3.7959 1.2733 -0.9405 C.ar 1 UNL111111 -0.0601 26 C 4.9335 0.4795 0.3711 C.ar 1 UNL111111 -0.0681 27 C -3.9528 -0.8581 0.8536 C.ar 1 UNL111111 -0.1142 28 C 3.4085 -1.2409 -1.2229 C.ar 1 UNL111111 -0.1092 29 C -4.8921 0.4196 -0.9848 C.ar 1 UNL111111 -0.1614 30 C 5.2922 -0.8591 0.2632 C.ar 1 UNL111111 -0.1583 31 C -4.9628 -0.6415 -0.0848 C.ar 1 UNL111111 -0.0435 32 C 4.5316 -1.7094 -0.5390 C.ar 1 UNL111111 -0.0407 33 C -3.9504 -2.0910 1.6922 C.2 1 UNL111111 0.5835 34 C 2.6381 -2.1437 -2.1259 C.2 1 UNL111111 0.5763 35 C -4.7193 -2.9982 3.7288 C.3 1 UNL111111 -0.0005 36 C 0.8853 -3.7176 -2.2185 C.3 1 UNL111111 0.0011 37 C -5.5272 -2.4740 4.9018 C.3 1 UNL111111 -0.4626 38 C -0.0551 -4.3210 -1.1937 C.3 1 UNL111111 -0.4625 39 H 0.2916 2.7392 2.0243 H 1 UNL111111 0.1740 40 H -0.5440 4.0489 2.8564 H 1 UNL111111 0.1555 41 H 1.2131 5.6876 2.0389 H 1 UNL111111 0.1395 42 H 1.8386 4.4052 3.0899 H 1 UNL111111 0.1552 43 H -0.9490 5.2643 0.6865 H 1 UNL111111 0.1757 44 H -0.0500 4.0335 -0.2092 H 1 UNL111111 0.1635 45 H 3.3957 4.7674 1.2188 H 1 UNL111111 0.1698 46 H 2.1042 4.5872 0.0245 H 1 UNL111111 0.1644 47 H -0.8071 1.7016 -0.0115 H 1 UNL111111 0.3333 48 H 3.7028 2.9712 -0.8781 H 1 UNL111111 0.3295 49 H -5.6781 0.5735 -1.7305 H 1 UNL111111 0.1876 50 H 6.1622 -1.2403 0.8087 H 1 UNL111111 0.1901 51 H -3.6952 -3.2991 4.0096 H 1 UNL111111 0.1378 52 H -5.2183 -3.8262 3.1960 H 1 UNL111111 0.1350 53 H 1.5637 -4.4574 -2.6781 H 1 UNL111111 0.1343 54 H 0.3635 -3.1494 -3.0081 H 1 UNL111111 0.1376 55 H -5.0357 -1.6076 5.3708 H 1 UNL111111 0.1648 56 H -6.5242 -2.1401 4.5837 H 1 UNL111111 0.1626 57 H -5.6536 -3.2468 5.6687 H 1 UNL111111 0.1524 58 H 0.4971 -4.8239 -0.3882 H 1 UNL111111 0.1615 59 H -0.6790 -3.5506 -0.7140 H 1 UNL111111 0.1739 60 H -0.7320 -5.0502 -1.6520 H 1 UNL111111 0.1555 @BOND 1 12 34 2 2 54 36 1 3 53 36 1 4 3 25 1 5 36 10 1 6 36 38 1 7 34 10 1 8 34 28 1 9 2 24 1 10 49 29 1 11 60 38 1 12 38 59 1 13 38 58 1 14 28 24 ar 15 28 32 ar 16 24 22 ar 17 29 25 ar 18 29 31 ar 19 25 21 ar 20 48 14 1 21 6 32 1 22 32 30 ar 23 5 31 1 24 22 14 1 25 22 26 ar 26 44 17 1 27 14 20 am 28 31 27 ar 29 46 18 1 30 47 13 1 31 21 13 1 32 21 23 ar 33 13 19 am 34 30 26 ar 35 30 50 1 36 26 4 1 37 43 17 1 38 19 17 1 39 19 7 2 40 17 15 1 41 27 23 ar 42 27 33 1 43 23 1 1 44 18 20 1 45 18 45 1 46 18 16 1 47 20 8 2 48 11 33 2 49 33 9 1 50 15 39 1 51 15 16 1 52 15 40 1 53 41 16 1 54 16 42 1 55 9 35 1 56 52 35 1 57 35 51 1 58 35 37 1 59 56 37 1 60 37 55 1 61 37 57 1