@MOLECULE (2s)-6-[(allyl{2-[(cyclohexylmethyl)carbamoyl]benzyl}amino)methyl]-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6268 2.5786 -1.4808 C.ar 1 UNL111111111 -0.1609 2 C -6.2251 1.3623 -1.8099 C.ar 1 UNL111111111 -0.1243 3 C -4.2541 2.6366 -1.2636 C.ar 1 UNL111111111 -0.0956 4 C -5.4549 0.2074 -1.8974 C.ar 1 UNL111111111 -0.1911 5 C -0.1685 -2.3905 -1.7862 C.ar 1 UNL111111111 -0.1826 6 C 1.1699 -2.0081 -1.8651 C.ar 1 UNL111111111 -0.1473 7 C -3.4829 1.4746 -1.3482 C.ar 1 UNL111111111 -0.1155 8 C -0.1325 -2.1614 0.6201 C.ar 1 UNL111111111 -0.1718 9 C -4.0793 0.2506 -1.6412 C.ar 1 UNL111111111 0.0114 10 C -0.8255 -2.4666 -0.5565 C.ar 1 UNL111111111 0.0512 11 C 1.8577 -1.7147 -0.6916 C.ar 1 UNL111111111 0.1017 12 C 1.2109 -1.7992 0.5506 C.ar 1 UNL111111111 0.1468 13 C -5.1682 -1.8324 2.6290 C.2 1 UNL111111111 -0.3373 14 C -4.2653 -2.2322 1.7348 C.2 1 UNL111111111 -0.1175 15 C -2.0072 1.6513 -1.1906 C.2 1 UNL111111111 0.5733 16 C -0.8110 -2.1937 1.9278 C.2 1 UNL111111111 0.6780 17 C 7.1726 -0.1669 -1.1802 C.2 1 UNL111111111 0.6452 18 C 1.7609 4.6210 2.2147 C.3 1 UNL111111111 -0.2664 19 C 2.3053 4.2505 0.8285 C.3 1 UNL111111111 -0.2581 20 C 0.2361 4.4491 2.2574 C.3 1 UNL111111111 -0.2701 21 C 1.9129 2.8129 0.4632 C.3 1 UNL111111111 -0.2813 22 C -0.1562 3.0125 1.8899 C.3 1 UNL111111111 -0.2691 23 C 3.0320 -0.7652 1.5556 C.3 1 UNL111111111 -0.1151 24 C 0.3827 2.6575 0.4964 C.3 1 UNL111111111 -0.1136 25 C 3.8891 -1.3192 0.4155 C.3 1 UNL111111111 0.0618 26 C -3.2849 -1.0262 -1.7145 C.3 1 UNL111111111 -0.1447 27 C -2.2781 -2.8694 -0.5017 C.3 1 UNL111111111 -0.1440 28 C -4.4195 -1.9421 0.2693 C.3 1 UNL111111111 -0.1438 29 C 5.9557 -1.0101 -0.9793 C.3 1 UNL111111111 -0.3417 30 C 0.0170 1.2041 0.1189 C.3 1 UNL111111111 -0.0833 31 C 5.0935 -0.4228 0.1375 C.3 1 UNL111111111 -0.2831 32 N -1.4218 1.0370 -0.1158 N.am 1 UNL111111111 -0.5699 33 N -3.1093 -1.6402 -0.3644 N.3 1 UNL111111111 -0.4062 34 O -1.0428 -0.9328 2.3697 O.3 1 UNL111111111 -0.5343 35 O 7.8859 -0.6212 -2.2443 O.3 1 UNL111111111 -0.5675 36 O -1.3801 2.3762 -1.9436 O.2 1 UNL111111111 -0.5491 37 O -1.1601 -3.1525 2.5665 O.2 1 UNL111111111 -0.5102 38 O 7.5514 0.7820 -0.5463 O.2 1 UNL111111111 -0.5073 39 O 1.8598 -1.5609 1.7245 O.3 1 UNL111111111 -0.2859 40 O 3.1495 -1.2998 -0.8154 O.3 1 UNL111111111 -0.3185 41 H -6.2297 3.4810 -1.4076 H 1 UNL111111111 0.1528 42 H -7.2957 1.3174 -2.0015 H 1 UNL111111111 0.1485 43 H -3.7695 3.5896 -1.0405 H 1 UNL111111111 0.1686 44 H -5.9271 -0.7351 -2.1667 H 1 UNL111111111 0.1500 45 H -0.7070 -2.6263 -2.7037 H 1 UNL111111111 0.1644 46 H 1.6773 -1.9324 -2.8260 H 1 UNL111111111 0.1745 47 H -3.7556 -1.7276 -2.4398 H 1 UNL111111111 0.1273 48 H -2.2606 -0.8095 -2.1111 H 1 UNL111111111 0.1708 49 H -2.5536 -3.4805 -1.3900 H 1 UNL111111111 0.1340 50 H -2.4485 -3.5408 0.3755 H 1 UNL111111111 0.1694 51 H -5.0943 -2.0524 3.6829 H 1 UNL111111111 0.1485 52 H -6.0473 -1.2567 2.3872 H 1 UNL111111111 0.1441 53 H -3.3829 -2.8036 2.0233 H 1 UNL111111111 0.1625 54 H -4.9505 -2.7883 -0.2231 H 1 UNL111111111 0.1283 55 H -5.0778 -1.0472 0.1464 H 1 UNL111111111 0.1653 56 H -1.8920 0.2969 0.3988 H 1 UNL111111111 0.3463 57 H -1.5374 -0.8998 3.2277 H 1 UNL111111111 0.3544 58 H 5.3746 -1.0807 -1.9297 H 1 UNL111111111 0.1991 59 H 6.2560 -2.0573 -0.7574 H 1 UNL111111111 0.1814 60 H 8.7036 -0.0970 -2.4287 H 1 UNL111111111 0.3579 61 H 2.2328 3.9874 2.9875 H 1 UNL111111111 0.1313 62 H 2.0326 5.6620 2.4644 H 1 UNL111111111 0.1255 63 H 1.9101 4.9514 0.0687 H 1 UNL111111111 0.1399 64 H 3.4040 4.3629 0.8072 H 1 UNL111111111 0.1279 65 H -0.1472 4.7037 3.2610 H 1 UNL111111111 0.1250 66 H -0.2419 5.1600 1.5573 H 1 UNL111111111 0.1383 67 H 2.2973 2.5619 -0.5428 H 1 UNL111111111 0.1353 68 H 2.3844 2.1075 1.1707 H 1 UNL111111111 0.1210 69 H 0.2330 2.3057 2.6442 H 1 UNL111111111 0.1325 70 H -1.2566 2.9002 1.9042 H 1 UNL111111111 0.1428 71 H -0.0665 3.3496 -0.2594 H 1 UNL111111111 0.1692 72 H 3.5213 -0.8455 2.5431 H 1 UNL111111111 0.1638 73 H 2.7184 0.2831 1.3768 H 1 UNL111111111 0.1587 74 H 4.1716 -2.3791 0.6010 H 1 UNL111111111 0.1448 75 H 0.5794 0.9091 -0.7982 H 1 UNL111111111 0.1413 76 H 0.3134 0.5152 0.9427 H 1 UNL111111111 0.1476 77 H 4.7555 0.5987 -0.1478 H 1 UNL111111111 0.1773 78 H 5.6930 -0.2871 1.0619 H 1 UNL111111111 0.1675 @BOND 1 1 2 ar 2 1 3 ar 3 1 41 1 4 2 4 ar 5 2 42 1 6 3 7 ar 7 3 43 1 8 4 9 ar 9 4 44 1 10 5 6 ar 11 5 10 ar 12 5 45 1 13 6 11 ar 14 6 46 1 15 7 9 ar 16 7 15 1 17 8 10 ar 18 8 12 ar 19 8 16 1 20 9 26 1 21 10 27 1 22 11 12 ar 23 11 40 1 24 12 39 1 25 13 14 2 26 13 51 1 27 13 52 1 28 14 28 1 29 14 53 1 30 15 32 am 31 15 36 2 32 16 34 1 33 16 37 2 34 17 29 1 35 17 35 1 36 17 38 2 37 18 19 1 38 18 20 1 39 18 61 1 40 18 62 1 41 19 21 1 42 19 63 1 43 19 64 1 44 20 22 1 45 20 65 1 46 20 66 1 47 21 24 1 48 21 67 1 49 21 68 1 50 22 24 1 51 22 69 1 52 22 70 1 53 23 25 1 54 23 39 1 55 23 72 1 56 23 73 1 57 24 30 1 58 24 71 1 59 25 31 1 60 25 40 1 61 25 74 1 62 26 33 1 63 26 47 1 64 26 48 1 65 27 33 1 66 27 49 1 67 27 50 1 68 28 33 1 69 28 54 1 70 28 55 1 71 29 31 1 72 29 58 1 73 29 59 1 74 30 32 1 75 30 75 1 76 30 76 1 77 31 77 1 78 31 78 1 79 32 56 1 80 34 57 1 81 35 60 1