@MOLECULE (2s)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7467 -4.5606 1.0993 C.ar 1 UNL111111111 -0.1480 2 C 4.8465 2.5974 2.4518 C.ar 1 UNL111111111 -0.1607 3 C 5.4831 -4.0224 1.3416 C.ar 1 UNL111111111 -0.1471 4 C 7.4881 -4.1311 0.0004 C.ar 1 UNL111111111 -0.1488 5 C 4.1196 3.7182 2.0501 C.ar 1 UNL111111111 -0.1155 6 C 4.7842 1.4259 1.7028 C.ar 1 UNL111111111 -0.1167 7 C 4.9600 -3.0589 0.4839 C.ar 1 UNL111111111 -0.1421 8 C 6.9701 -3.1608 -0.8560 C.ar 1 UNL111111111 -0.1660 9 C 3.3291 3.6683 0.9051 C.ar 1 UNL111111111 -0.1596 10 C -1.2538 -0.4499 -1.6926 C.ar 1 UNL111111111 -0.1851 11 C -2.4505 -1.0379 -1.2848 C.ar 1 UNL111111111 -0.1523 12 C 4.0004 1.3821 0.5498 C.ar 1 UNL111111111 -0.1614 13 C -1.9308 1.6770 -0.7504 C.ar 1 UNL111111111 -0.1625 14 C 5.7059 -2.6257 -0.6139 C.ar 1 UNL111111111 -0.0441 15 C 3.2653 2.4985 0.1446 C.ar 1 UNL111111111 0.0469 16 C -0.9971 0.8995 -1.4474 C.ar 1 UNL111111111 0.0516 17 C -3.3905 -0.2556 -0.6229 C.ar 1 UNL111111111 0.0957 18 C -3.1302 1.0960 -0.3444 C.ar 1 UNL111111111 0.1521 19 C 3.9183 0.1056 -0.2104 C.2 1 UNL111111111 0.5881 20 C -1.6397 3.0874 -0.4341 C.2 1 UNL111111111 0.6894 21 C -8.1614 -2.7446 0.6573 C.2 1 UNL111111111 0.6465 22 C -5.0321 1.1593 0.9905 C.3 1 UNL111111111 -0.1127 23 C -5.5958 0.0440 0.1056 C.3 1 UNL111111111 0.0595 24 C 5.1331 -1.5783 -1.5345 C.3 1 UNL111111111 -0.0771 25 C 2.3913 2.4533 -1.0815 C.3 1 UNL111111111 -0.1346 26 C 0.2959 1.5133 -1.9183 C.3 1 UNL111111111 -0.1307 27 C -7.1725 -1.9006 -0.0779 C.3 1 UNL111111111 -0.3390 28 C -6.6175 -0.8159 0.8460 C.3 1 UNL111111111 -0.2854 29 N 5.0723 -0.2720 -0.8677 N.am 1 UNL111111111 -0.5842 30 N 1.1297 1.7614 -0.7170 N.3 1 UNL111111111 -0.5197 31 O -1.6853 3.2994 0.9049 O.3 1 UNL111111111 -0.5208 32 O -8.5782 -2.6272 1.7789 O.2 1 UNL111111111 -0.5090 33 O 2.9051 -0.5639 -0.2951 O.2 1 UNL111111111 -0.5440 34 O -1.4059 3.9904 -1.1974 O.2 1 UNL111111111 -0.5226 35 O -8.5940 -3.7582 -0.1400 O.3 1 UNL111111111 -0.5692 36 O -4.0451 1.8970 0.2700 O.3 1 UNL111111111 -0.2794 37 O -4.5437 -0.8725 -0.2309 O.3 1 UNL111111111 -0.3263 38 H 7.1528 -5.3169 1.7677 H 1 UNL111111111 0.1491 39 H 4.9032 -4.3581 2.1996 H 1 UNL111111111 0.1533 40 H 8.4728 -4.5526 -0.1899 H 1 UNL111111111 0.1480 41 H 5.4563 2.6364 3.3522 H 1 UNL111111111 0.1547 42 H 4.1640 4.6333 2.6389 H 1 UNL111111111 0.1499 43 H 5.3363 0.5424 2.0238 H 1 UNL111111111 0.1577 44 H 3.9660 -2.6407 0.6642 H 1 UNL111111111 0.1767 45 H 7.5544 -2.8277 -1.7107 H 1 UNL111111111 0.1479 46 H 2.7428 4.5376 0.6076 H 1 UNL111111111 0.1638 47 H -0.5069 -1.0587 -2.2021 H 1 UNL111111111 0.1679 48 H -2.6546 -2.0898 -1.4760 H 1 UNL111111111 0.1713 49 H 5.7366 -1.4715 -2.4649 H 1 UNL111111111 0.1451 50 H 4.1032 -1.8784 -1.8607 H 1 UNL111111111 0.1799 51 H 2.1259 3.4809 -1.4261 H 1 UNL111111111 0.1577 52 H 2.9311 1.9674 -1.9260 H 1 UNL111111111 0.1270 53 H 0.7970 0.8657 -2.6709 H 1 UNL111111111 0.1257 54 H 0.0949 2.4917 -2.4228 H 1 UNL111111111 0.1714 55 H 5.9469 0.2005 -0.7083 H 1 UNL111111111 0.3140 56 H -1.4284 4.2216 1.1550 H 1 UNL111111111 0.3435 57 H -6.3456 -2.5384 -0.4738 H 1 UNL111111111 0.1998 58 H -7.6461 -1.4628 -0.9836 H 1 UNL111111111 0.1824 59 H -9.2480 -4.3566 0.2965 H 1 UNL111111111 0.3568 60 H -5.7767 1.9347 1.2421 H 1 UNL111111111 0.1600 61 H -4.5686 0.7681 1.9151 H 1 UNL111111111 0.1564 62 H -5.9914 0.4511 -0.8519 H 1 UNL111111111 0.1456 63 H -6.1481 -1.2867 1.7380 H 1 UNL111111111 0.1746 64 H -7.4385 -0.1846 1.2432 H 1 UNL111111111 0.1657 65 H 1.3434 0.8746 -0.2430 H 1 UNL111111111 0.2889 @BOND 1 1 3 ar 2 1 4 ar 3 1 38 1 4 2 5 ar 5 2 6 ar 6 2 41 1 7 3 7 ar 8 3 39 1 9 4 8 ar 10 4 40 1 11 5 9 ar 12 5 42 1 13 6 12 ar 14 6 43 1 15 7 14 ar 16 7 44 1 17 8 14 ar 18 8 45 1 19 9 15 ar 20 9 46 1 21 10 11 ar 22 10 16 ar 23 10 47 1 24 11 17 ar 25 11 48 1 26 12 15 ar 27 12 19 1 28 13 16 ar 29 13 18 ar 30 13 20 1 31 14 24 1 32 15 25 1 33 16 26 1 34 17 18 ar 35 17 37 1 36 18 36 1 37 19 29 am 38 19 33 2 39 20 31 1 40 20 34 2 41 21 27 1 42 21 32 2 43 21 35 1 44 22 23 1 45 22 36 1 46 22 60 1 47 22 61 1 48 23 28 1 49 23 37 1 50 23 62 1 51 24 29 1 52 24 49 1 53 24 50 1 54 25 30 1 55 25 51 1 56 25 52 1 57 26 30 1 58 26 53 1 59 26 54 1 60 27 28 1 61 27 57 1 62 27 58 1 63 28 63 1 64 28 64 1 65 29 55 1 66 30 65 1 67 31 56 1 68 35 59 1