@MOLECULE 2,2',2''-[(8z)-2-(4-isothiocyanatobenzyl)-2,3,5,6-tetrahydro-1h-1,4,7-triazonine-1,4,7-triyl]triacetic acid 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.0198 -0.2919 -0.2104 S.2 1 UNL1111111111 -0.2108 2 O 6.0014 -0.1985 -0.8518 O.3 1 UNL1111111111 -0.6042 3 O 4.5407 1.8974 -0.0032 O.3 1 UNL1111111111 -0.5986 4 O 5.1529 -2.2602 -0.9283 O.2 1 UNL1111111111 -0.4727 5 O 4.1185 0.6803 1.8259 O.2 1 UNL1111111111 -0.5121 6 O -2.5584 -1.9290 1.0620 O.3 1 UNL1111111111 -0.5699 7 O -1.3932 -1.9961 -0.8427 O.2 1 UNL1111111111 -0.5146 8 N 2.7951 -0.2987 -1.0206 N.3 1 UNL1111111111 -0.4294 9 N 1.2967 1.5320 1.0321 N.pl3 1 UNL1111111111 -0.4138 10 N 0.6937 -1.4725 1.1574 N.pl3 1 UNL1111111111 -0.4328 11 N -5.2967 0.0645 -0.1198 N.2 1 UNL1111111111 -0.4181 12 C 0.8387 1.0990 -0.2949 C.3 1 UNL1111111111 0.0662 13 C 1.9188 0.8376 -1.3800 C.3 1 UNL1111111111 -0.1548 14 C -0.1221 2.2162 -0.8225 C.3 1 UNL1111111111 -0.3213 15 C 2.0770 -1.5876 -0.8742 C.3 1 UNL1111111111 -0.1377 16 C 2.0092 -1.9033 0.6427 C.3 1 UNL1111111111 -0.0922 17 C 3.9278 -0.4032 -1.9668 C.3 1 UNL1111111111 -0.1889 18 C 2.5028 2.3609 1.0830 C.3 1 UNL1111111111 -0.1507 19 C -1.5285 1.7351 -0.6619 C.ar 1 UNL1111111111 0.0136 20 C 1.1235 0.7105 2.1618 C.2 1 UNL1111111111 0.0151 21 C 0.7767 -0.5917 2.2703 C.2 1 UNL1111111111 -0.1137 22 C -0.3010 -2.5418 1.2917 C.3 1 UNL1111111111 -0.1548 23 C -2.2634 1.3104 -1.7705 C.ar 1 UNL1111111111 -0.1373 24 C -2.0826 1.6506 0.6204 C.ar 1 UNL1111111111 -0.1328 25 C 5.0346 -1.1014 -1.2041 C.2 1 UNL1111111111 0.6535 26 C 3.7734 1.5265 1.0458 C.2 1 UNL1111111111 0.6378 27 C -3.5371 0.7759 -1.6079 C.ar 1 UNL1111111111 -0.1711 28 C -3.3510 1.1187 0.8063 C.ar 1 UNL1111111111 -0.1762 29 C -1.4252 -2.1330 0.3498 C.2 1 UNL1111111111 0.6454 30 C -4.0693 0.6733 -0.3151 C.ar 1 UNL1111111111 0.1876 31 C -6.4900 -0.0007 -0.2132 C.1 1 UNL1111111111 0.3358 32 H 0.2343 0.1499 -0.1778 H 1 UNL1111111111 0.2049 33 H 2.5575 1.7429 -1.4980 H 1 UNL1111111111 0.1559 34 H 1.3998 0.6697 -2.3510 H 1 UNL1111111111 0.1290 35 H 0.0359 3.1553 -0.2518 H 1 UNL1111111111 0.1712 36 H 0.1028 2.4756 -1.8717 H 1 UNL1111111111 0.1469 37 H 1.0512 -1.5619 -1.3083 H 1 UNL1111111111 0.1656 38 H 2.6142 -2.4121 -1.3902 H 1 UNL1111111111 0.1477 39 H 2.8308 -1.3541 1.1697 H 1 UNL1111111111 0.1822 40 H 2.1973 -2.9817 0.8168 H 1 UNL1111111111 0.1314 41 H 4.2616 0.6141 -2.2869 H 1 UNL1111111111 0.1809 42 H 3.7005 -0.9760 -2.8947 H 1 UNL1111111111 0.1587 43 H 2.4886 3.0970 0.2452 H 1 UNL1111111111 0.1737 44 H 2.4968 2.9582 2.0279 H 1 UNL1111111111 0.1687 45 H 1.2501 1.2888 3.0939 H 1 UNL1111111111 0.1563 46 H 0.5066 -0.9974 3.2488 H 1 UNL1111111111 0.1502 47 H 0.0865 -3.5370 0.9758 H 1 UNL1111111111 0.1665 48 H -0.6883 -2.6579 2.3312 H 1 UNL1111111111 0.1707 49 H -1.8334 1.3759 -2.7695 H 1 UNL1111111111 0.1604 50 H -1.4957 1.9807 1.4809 H 1 UNL1111111111 0.1750 51 H -4.1035 0.4252 -2.4686 H 1 UNL1111111111 0.1695 52 H -3.7781 1.0339 1.8046 H 1 UNL1111111111 0.1740 53 H 6.7164 -0.5775 -0.2810 H 1 UNL1111111111 0.3711 54 H 5.2510 1.2394 -0.2325 H 1 UNL1111111111 0.3812 55 H -3.3173 -1.5638 0.5421 H 1 UNL1111111111 0.3616 @BOND 1 1 31 2 2 2 25 1 3 2 53 1 4 3 26 1 5 3 54 1 6 4 25 2 7 5 26 2 8 6 29 1 9 6 55 1 10 7 29 2 11 8 13 1 12 8 15 1 13 8 17 1 14 9 12 1 15 9 18 1 16 9 20 1 17 10 16 1 18 10 21 1 19 10 22 1 20 11 30 1 21 11 31 2 22 12 13 1 23 12 14 1 24 12 32 1 25 13 33 1 26 13 34 1 27 14 19 1 28 14 35 1 29 14 36 1 30 15 16 1 31 15 37 1 32 15 38 1 33 16 39 1 34 16 40 1 35 17 25 1 36 17 41 1 37 17 42 1 38 18 26 1 39 18 43 1 40 18 44 1 41 19 23 ar 42 19 24 ar 43 20 21 2 44 20 45 1 45 21 46 1 46 22 29 1 47 22 47 1 48 22 48 1 49 23 27 ar 50 23 49 1 51 24 28 ar 52 24 50 1 53 27 30 ar 54 27 51 1 55 28 30 ar 56 28 52 1