@MOLECULE iomapidol 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 I 0.1309 -3.3530 -0.2332 I 1 UNL111111 0.0932 2 I 2.9228 1.9910 0.6888 I 1 UNL111111 0.0918 3 I -3.0678 1.8444 -0.1621 I 1 UNL111111 0.0752 4 O -3.6522 -4.2937 1.5851 O.3 1 UNL111111 -0.5538 5 O -6.0850 -1.1059 0.7771 O.3 1 UNL111111 -0.5475 6 O 6.1403 -0.9241 1.0586 O.3 1 UNL111111 -0.5506 7 O 4.7646 -2.4538 -2.5673 O.3 1 UNL111111 -0.5592 8 O -2.7523 -1.4455 -1.8027 O.2 1 UNL111111 -0.4736 9 O 2.7973 -1.5017 1.7926 O.2 1 UNL111111 -0.5006 10 O 0.2810 6.1113 -1.2545 O.3 1 UNL111111 -0.5176 11 O -0.1219 3.5001 -1.7685 O.2 1 UNL111111 -0.4684 12 N -3.1651 -1.8033 0.3955 N.am 1 UNL111111 -0.5869 13 N 3.2636 -1.5611 -0.4281 N.am 1 UNL111111 -0.5802 14 N -0.1007 2.9400 0.4461 N.am 1 UNL111111 -0.6182 15 CA -4.3393 -2.6353 0.0869 C.3 1 UNL111111 0.0313 16 CA 4.5659 -2.2110 -0.2467 C.3 1 UNL111111 0.0234 17 C -1.1668 -0.5745 -0.2304 C.ar 1 UNL111111 -0.1386 18 C 1.2000 -0.5346 0.3065 C.ar 1 UNL111111 -0.1387 19 C 0.0435 -1.2412 -0.0294 C.ar 1 UNL111111 -0.0291 20 C -0.0593 1.5339 0.2407 C.ar 1 UNL111111 0.1583 21 C 1.1591 0.8546 0.3849 C.ar 1 UNL111111 -0.0666 22 C -1.2223 0.8083 -0.0539 C.ar 1 UNL111111 -0.0462 23 C -2.4018 -1.3253 -0.6497 C.2 0 ACE0 0.5680 24 C 2.4799 -1.2448 0.6495 C.2 0 ACE0 0.5730 25 CB -4.7543 -3.4386 1.3339 C.3 1 UNL1 -0.0272 26 C -5.5211 -1.7402 -0.3488 C.3 1 UNL1 -0.0301 27 CB 5.6943 -1.1499 -0.2589 C.3 1 UNL1 -0.0185 28 C 4.7491 -3.2371 -1.3846 C.3 1 UNL1 -0.0323 29 C -0.1069 3.8461 -0.6130 C.2 1 UNL1 0.5356 30 C -0.1165 5.3176 -0.1735 C.3 1 UNL1 0.0962 31 C -1.5172 5.6854 0.3030 C.3 1 UNL1 -0.4939 32 HA -4.0792 -3.3449 -0.7470 H 1 UNL1 0.1731 33 HA 4.5879 -2.7522 0.7439 H 1 UNL1 0.1832 34 H -2.8086 -1.8450 1.3394 H 1 UNL1 0.3252 35 H 3.0225 -1.3101 -1.3790 H 1 UNL1 0.3378 36 HB1 -4.9146 -2.7941 2.2176 H 1 UNL1 0.1357 37 HB2 -5.6697 -4.0240 1.1410 H 1 UNL1 0.1272 38 H1 -5.2082 -0.9902 -1.0987 H 1 UNL1 0.1508 39 H2 -6.3561 -2.3393 -0.7543 H 1 UNL1 0.1428 40 HB1 5.3723 -0.1941 -0.7098 H 1 UNL1 0.1374 41 HB2 6.5995 -1.5030 -0.7829 H 1 UNL1 0.1500 42 H1 5.7109 -3.7698 -1.2907 H 1 UNL1 0.1270 43 H2 3.9211 -3.9668 -1.4270 H 1 UNL1 0.1309 44 H -0.0676 3.2535 1.4103 H 1 UNL1 0.3294 45 H 0.6631 5.5431 0.5915 H 1 UNL1 0.1619 46 H -3.9017 -5.0110 2.1980 H 1 UNL1 0.3178 47 H -5.4711 -0.4243 1.1231 H 1 UNL1 0.3201 48 H 5.3817 -0.6808 1.6374 H 1 UNL1 0.3285 49 H 4.7314 -3.0186 -3.3648 H 1 UNL1 0.3222 50 H -2.2886 5.3949 -0.4221 H 1 UNL1 0.1673 51 H -1.6038 6.7736 0.4413 H 1 UNL1 0.1720 52 H -1.7622 5.2078 1.2595 H 1 UNL1 0.1553 53 H -0.1712 5.8309 -2.0864 H 1 UNL1 0.3362 @BOND 1 49 7 1 2 7 28 1 3 53 10 1 4 8 23 2 5 11 29 2 6 43 28 1 7 28 42 1 8 28 16 1 9 35 13 1 10 10 30 1 11 38 26 1 12 41 27 1 13 39 26 1 14 32 15 1 15 40 27 1 16 23 17 1 17 23 12 am 18 29 30 1 19 29 14 am 20 13 16 1 21 13 24 am 22 50 31 1 23 26 15 1 24 26 5 1 25 27 16 1 26 27 6 1 27 16 33 1 28 1 19 1 29 17 22 ar 30 17 19 ar 31 30 31 1 32 30 45 1 33 3 22 1 34 22 20 ar 35 19 18 ar 36 15 12 1 37 15 25 1 38 20 21 ar 39 20 14 1 40 18 21 ar 41 18 24 1 42 31 51 1 43 31 52 1 44 21 2 1 45 12 34 1 46 14 44 1 47 24 9 2 48 5 47 1 49 6 48 1 50 37 25 1 51 25 4 1 52 25 36 1 53 4 46 1