@MOLECULE 5-[(2s)-2-{[(4-aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6186 -1.4568 1.2419 C.ar 1 UNL111111111 0.0072 2 C -3.6431 -0.5418 -0.7782 C.ar 1 UNL111111111 -0.0300 3 C 3.1676 -0.1199 2.1181 C.ar 1 UNL111111111 -0.2012 4 C -5.6111 -2.0751 0.4983 C.ar 1 UNL111111111 -0.3224 5 C -4.6324 -1.1420 -1.5417 C.ar 1 UNL111111111 -0.3161 6 C 3.9498 -1.2874 2.0148 C.ar 1 UNL111111111 -0.1393 7 C -3.6256 -0.7038 0.6081 C.ar 1 UNL111111111 -0.2411 8 C 3.1384 0.1941 -0.3011 C.ar 1 UNL111111111 -0.2054 9 C 2.7644 0.6058 1.0021 C.ar 1 UNL111111111 0.0746 10 C -5.6203 -1.9236 -0.9048 C.ar 1 UNL111111111 0.3049 11 C 4.2942 -1.6788 0.7467 C.ar 1 UNL111111111 0.0938 12 C 3.8912 -0.9515 -0.4009 C.ar 1 UNL111111111 0.1918 13 C -2.6109 -0.0350 1.4554 C.2 1 UNL111111111 0.5948 14 C 2.7627 0.9737 -1.4885 C.2 1 UNL111111111 0.6657 15 C 5.1037 -2.7106 -1.0694 C.3 1 UNL111111111 0.1553 16 C -2.2802 4.1180 -0.3541 C.3 1 UNL111111111 -0.4578 17 C -1.0970 2.4926 -1.8582 C.3 1 UNL111111111 -0.4593 18 C 1.9140 1.8266 1.1661 C.3 1 UNL111111111 -0.3154 19 C -0.2620 2.9013 0.5068 C.3 1 UNL111111111 -0.2999 20 C -0.2437 0.6310 1.6968 C.3 1 UNL111111111 -0.0794 21 C -1.4969 2.8000 -0.4099 C.3 1 UNL111111111 -0.0576 22 C 0.4700 1.5616 0.6852 C.3 1 UNL111111111 -0.1216 23 N -6.5791 -2.5743 -1.6607 N.pl3 1 UNL111111111 -0.6354 24 N -1.2985 -0.1432 1.0371 N.am 1 UNL111111111 -0.6008 25 O 1.8381 0.3029 -2.2287 O.3 1 UNL111111111 -0.5481 26 O -2.8889 0.5616 2.4792 O.2 1 UNL111111111 -0.5427 27 O 3.1519 2.0587 -1.8295 O.2 1 UNL111111111 -0.4832 28 O 5.0454 -2.7666 0.3724 O.3 1 UNL111111111 -0.3344 29 O 4.3713 -1.5476 -1.5315 O.3 1 UNL111111111 -0.3197 30 H -4.6082 -1.5470 2.3320 H 1 UNL111111111 0.1644 31 H -6.3741 -2.6691 0.9892 H 1 UNL111111111 0.1609 32 H -2.8846 0.0726 -1.2684 H 1 UNL111111111 0.1509 33 H -4.6472 -1.0141 -2.6181 H 1 UNL111111111 0.1597 34 H 2.8761 0.2167 3.1137 H 1 UNL111111111 0.1694 35 H 4.2570 -1.8424 2.8968 H 1 UNL111111111 0.1750 36 H 1.9031 2.1822 2.2151 H 1 UNL111111111 0.1589 37 H 2.3570 2.6699 0.5876 H 1 UNL111111111 0.1759 38 H -7.3517 -3.0189 -1.2179 H 1 UNL111111111 0.3001 39 H -6.6751 -2.3757 -2.6306 H 1 UNL111111111 0.2988 40 H -1.0443 -0.6144 0.1858 H 1 UNL111111111 0.3118 41 H 1.5860 0.7787 -3.0597 H 1 UNL111111111 0.3511 42 H 6.1547 -2.5778 -1.3614 H 1 UNL111111111 0.1464 43 H 4.5933 -3.6009 -1.4636 H 1 UNL111111111 0.1460 44 H -3.1700 4.0769 -0.9915 H 1 UNL111111111 0.1437 45 H -2.6226 4.3307 0.6652 H 1 UNL111111111 0.1474 46 H -1.6725 4.9648 -0.6873 H 1 UNL111111111 0.1423 47 H -2.1614 1.9853 -0.0345 H 1 UNL111111111 0.1392 48 H -0.6049 1.5178 -1.9426 H 1 UNL111111111 0.1385 49 H -1.9734 2.4796 -2.5146 H 1 UNL111111111 0.1418 50 H -0.4059 3.2484 -2.2476 H 1 UNL111111111 0.1471 51 H 0.5144 1.0446 -0.3058 H 1 UNL111111111 0.1530 52 H 0.4299 3.6578 0.0885 H 1 UNL111111111 0.1429 53 H -0.5708 3.2940 1.4943 H 1 UNL111111111 0.1452 54 H 0.4834 -0.0851 2.1465 H 1 UNL111111111 0.1418 55 H -0.6742 1.2197 2.5407 H 1 UNL111111111 0.1704 @BOND 1 1 4 ar 2 1 7 ar 3 1 30 1 4 2 5 ar 5 2 7 ar 6 2 32 1 7 3 6 ar 8 3 9 ar 9 3 34 1 10 4 10 ar 11 4 31 1 12 5 10 ar 13 5 33 1 14 6 11 ar 15 6 35 1 16 7 13 1 17 8 9 ar 18 8 12 ar 19 8 14 1 20 9 18 1 21 10 23 1 22 11 12 ar 23 11 28 1 24 12 29 1 25 13 24 am 26 13 26 2 27 14 25 1 28 14 27 2 29 15 28 1 30 15 29 1 31 15 42 1 32 15 43 1 33 16 21 1 34 16 44 1 35 16 45 1 36 16 46 1 37 17 21 1 38 17 48 1 39 17 49 1 40 17 50 1 41 18 22 1 42 18 36 1 43 18 37 1 44 19 21 1 45 19 22 1 46 19 52 1 47 19 53 1 48 20 22 1 49 20 24 1 50 20 54 1 51 20 55 1 52 21 47 1 53 22 51 1 54 23 38 1 55 23 39 1 56 24 40 1 57 25 41 1