@MOLECULE (2s)-6-[(allyl{2-[(cyclobutylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.1516 2.4759 -0.5709 C.ar 1 UNL111111111 -0.1651 2 C -6.5493 1.3591 -1.3057 C.ar 1 UNL111111111 -0.1209 3 C -4.8032 2.6755 -0.2989 C.ar 1 UNL111111111 -0.0915 4 C -5.5996 0.4466 -1.7511 C.ar 1 UNL111111111 -0.1940 5 C 0.0610 -0.9834 -2.2715 C.ar 1 UNL111111111 -0.1891 6 C 1.3461 -0.4522 -2.1733 C.ar 1 UNL111111111 -0.1370 7 C -3.8460 1.7543 -0.7401 C.ar 1 UNL111111111 -0.1197 8 C 0.2923 -2.0625 -0.1174 C.ar 1 UNL111111111 -0.1924 9 C -4.2414 0.6285 -1.4602 C.ar 1 UNL111111111 0.0110 10 C -0.4726 -1.7819 -1.2581 C.ar 1 UNL111111111 0.0668 11 C 2.1094 -0.7469 -1.0496 C.ar 1 UNL111111111 0.0857 12 C 1.5883 -1.5534 -0.0248 C.ar 1 UNL111111111 0.1663 13 C -3.5120 -1.2072 2.1842 C.2 1 UNL111111111 -0.3004 14 C -3.4790 -2.1802 1.2752 C.2 1 UNL111111111 -0.1328 15 C -2.4350 2.1301 -0.4141 C.2 1 UNL111111111 0.5747 16 C -0.2447 -2.8772 0.9832 C.2 1 UNL111111111 0.6777 17 C 7.2690 1.2916 -0.9402 C.2 1 UNL111111111 0.6455 18 C 0.4427 2.5841 3.6896 C.3 1 UNL111111111 -0.2772 19 C 1.2041 1.6328 2.7279 C.3 1 UNL111111111 -0.2919 20 C -0.9068 2.1305 3.0756 C.3 1 UNL111111111 -0.2728 21 C 3.4398 -1.0448 1.2859 C.3 1 UNL111111111 -0.1150 22 C -0.1485 1.1775 2.1074 C.3 1 UNL111111111 -0.1276 23 C 4.2102 -0.8160 -0.0163 C.3 1 UNL111111111 0.0604 24 C -3.2708 -0.4060 -1.9683 C.3 1 UNL111111111 -0.1376 25 C -1.8718 -2.3279 -1.4139 C.3 1 UNL111111111 -0.1378 26 C -3.9412 -1.9617 -0.1435 C.3 1 UNL111111111 -0.1328 27 C 6.1101 0.3721 -1.1472 C.3 1 UNL111111111 -0.3416 28 C -0.2941 1.5312 0.6279 C.3 1 UNL111111111 -0.0810 29 C 5.3531 0.1794 0.1668 C.3 1 UNL111111111 -0.2844 30 N -1.6415 1.1830 0.1680 N.am 1 UNL111111111 -0.5785 31 N -2.8247 -1.3195 -0.8813 N.3 1 UNL111111111 -0.4238 32 O -0.1067 -2.2408 2.1732 O.3 1 UNL111111111 -0.5282 33 O 7.9140 1.5015 -2.1182 O.3 1 UNL111111111 -0.5670 34 O -2.0431 3.2731 -0.5923 O.2 1 UNL111111111 -0.5622 35 O -0.7662 -3.9632 0.9286 O.2 1 UNL111111111 -0.5223 36 O 7.6549 1.8102 0.0736 O.2 1 UNL111111111 -0.5075 37 O 2.3314 -1.9152 1.0556 O.3 1 UNL111111111 -0.2743 38 O 3.3511 -0.1869 -0.9790 O.3 1 UNL111111111 -0.3191 39 H -6.8916 3.1931 -0.2225 H 1 UNL111111111 0.1544 40 H -7.6023 1.2039 -1.5337 H 1 UNL111111111 0.1490 41 H -4.4764 3.5643 0.2489 H 1 UNL111111111 0.1740 42 H -5.9174 -0.4173 -2.3320 H 1 UNL111111111 0.1509 43 H -0.5328 -0.7648 -3.1590 H 1 UNL111111111 0.1655 44 H 1.7546 0.1822 -2.9590 H 1 UNL111111111 0.1745 45 H -3.7106 -0.9579 -2.8292 H 1 UNL111111111 0.1270 46 H -2.3536 0.1062 -2.3563 H 1 UNL111111111 0.1670 47 H -2.0683 -2.5918 -2.4773 H 1 UNL111111111 0.1357 48 H -1.9775 -3.2918 -0.8582 H 1 UNL111111111 0.1777 49 H -3.1833 -1.3295 3.2040 H 1 UNL111111111 0.1428 50 H -3.8614 -0.2057 1.9760 H 1 UNL111111111 0.1517 51 H -3.1098 -3.1803 1.4940 H 1 UNL111111111 0.1520 52 H -4.2762 -2.9133 -0.6080 H 1 UNL111111111 0.1245 53 H -4.8366 -1.2980 -0.1425 H 1 UNL111111111 0.1568 54 H -1.9237 0.2048 0.2344 H 1 UNL111111111 0.3535 55 H -0.4661 -2.7614 2.9357 H 1 UNL111111111 0.3490 56 H 5.4327 0.7814 -1.9346 H 1 UNL111111111 0.1993 57 H 6.4649 -0.5971 -1.5609 H 1 UNL111111111 0.1824 58 H 8.6912 2.1082 -2.0442 H 1 UNL111111111 0.3578 59 H 0.5624 2.3479 4.7479 H 1 UNL111111111 0.1313 60 H 0.6682 3.6433 3.5485 H 1 UNL111111111 0.1379 61 H 1.8801 2.1372 2.0354 H 1 UNL111111111 0.1351 62 H 1.7522 0.8348 3.2326 H 1 UNL111111111 0.1328 63 H -1.5795 1.6254 3.7698 H 1 UNL111111111 0.1335 64 H -1.4688 2.9241 2.5744 H 1 UNL111111111 0.1519 65 H -0.3714 0.1105 2.2820 H 1 UNL111111111 0.1552 66 H 4.0230 -1.5946 2.0458 H 1 UNL111111111 0.1616 67 H 3.0550 -0.1010 1.7173 H 1 UNL111111111 0.1590 68 H 4.5464 -1.7786 -0.4617 H 1 UNL111111111 0.1437 69 H -0.1009 2.6188 0.4596 H 1 UNL111111111 0.1739 70 H 0.4577 0.9769 0.0212 H 1 UNL111111111 0.1334 71 H 4.9595 1.1584 0.5200 H 1 UNL111111111 0.1765 72 H 6.0407 -0.1670 0.9658 H 1 UNL111111111 0.1665 @BOND 1 1 2 ar 2 1 3 ar 3 1 39 1 4 2 4 ar 5 2 40 1 6 3 7 ar 7 3 41 1 8 4 9 ar 9 4 42 1 10 5 6 ar 11 5 10 ar 12 5 43 1 13 6 11 ar 14 6 44 1 15 7 9 ar 16 7 15 1 17 8 10 ar 18 8 12 ar 19 8 16 1 20 9 24 1 21 10 25 1 22 11 12 ar 23 11 38 1 24 12 37 1 25 13 14 2 26 13 49 1 27 13 50 1 28 14 26 1 29 14 51 1 30 15 30 am 31 15 34 2 32 16 32 1 33 16 35 2 34 17 27 1 35 17 33 1 36 17 36 2 37 18 19 1 38 18 20 1 39 18 59 1 40 18 60 1 41 19 22 1 42 19 61 1 43 19 62 1 44 20 22 1 45 20 63 1 46 20 64 1 47 21 23 1 48 21 37 1 49 21 66 1 50 21 67 1 51 22 28 1 52 22 65 1 53 23 29 1 54 23 38 1 55 23 68 1 56 24 31 1 57 24 45 1 58 24 46 1 59 25 31 1 60 25 47 1 61 25 48 1 62 26 31 1 63 26 52 1 64 26 53 1 65 27 29 1 66 27 56 1 67 27 57 1 68 28 30 1 69 28 69 1 70 28 70 1 71 29 71 1 72 29 72 1 73 30 54 1 74 32 55 1 75 33 58 1