@MOLECULE 5-{[{[(1s)-2-(butylamino)-2-oxo-1-phenylethyl]carbamoyl}(methyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2134 -2.9920 -1.2787 C.ar 1 UNL111111111 -0.1392 2 C -1.1829 -2.1241 -2.3686 C.ar 1 UNL111111111 -0.1577 3 C -1.5536 -0.7906 -2.2091 C.ar 1 UNL111111111 -0.1231 4 C 2.0480 -0.4242 -1.1470 C.ar 1 UNL111111111 -0.1768 5 C -7.6168 -0.4858 1.5385 C.3 1 UNL111111111 -0.2480 6 C 2.3071 -1.7733 -0.8416 C.ar 1 UNL111111111 -0.1459 7 C -8.0099 -1.9290 1.8523 C.3 1 UNL111111111 -0.4380 8 C 1.2093 2.5044 1.1590 C.3 1 UNL111111111 -0.2602 9 C -2.3008 1.1361 -0.7892 C.3 1 UNL111111111 0.0056 10 C 3.8962 0.3626 0.2334 C.ar 1 UNL111111111 -0.1931 11 C -6.3489 -0.4446 0.6787 C.3 1 UNL111111111 -0.3046 12 C -1.9625 -0.3296 -0.9578 C.ar 1 UNL111111111 -0.0725 13 C 2.7958 0.6219 -0.6174 C.ar 1 UNL111111111 0.0030 14 C 3.3612 -2.0102 0.0028 C.ar 1 UNL111111111 0.1048 15 C 4.1542 -0.9588 0.5250 C.ar 1 UNL111111111 0.1856 16 C -3.5165 1.2698 0.1459 C.2 1 UNL111111111 0.5581 17 C 4.7419 1.4257 0.7892 C.2 1 UNL111111111 0.6650 18 C 4.9442 -2.8990 1.3137 C.3 1 UNL111111111 0.1518 19 C -0.0193 1.9576 -0.9283 C.2 1 UNL111111111 0.7130 20 C -5.9498 1.0137 0.3894 C.3 1 UNL111111111 -0.0660 21 C -1.9865 -1.1954 0.1360 C.ar 1 UNL111111111 -0.1456 22 C 2.3975 2.0396 -0.9631 C.3 1 UNL111111111 -0.0826 23 N -4.7417 1.0683 -0.4425 N.am 1 UNL111111111 -0.5819 24 O 4.4160 2.4298 1.3708 O.2 1 UNL111111111 -0.5125 25 O -3.3940 1.5418 1.3235 O.2 1 UNL111111111 -0.5361 26 O 6.0523 1.1547 0.5669 O.3 1 UNL111111111 -0.5291 27 O 3.8193 -3.2190 0.4660 O.3 1 UNL111111111 -0.3321 28 O 5.1308 -1.4619 1.3363 O.3 1 UNL111111111 -0.3123 29 O -0.0409 1.7164 -2.1270 O.2 1 UNL111111111 -0.5948 30 C -1.6136 -2.5270 -0.0266 C.ar 1 UNL111111111 -0.1486 31 N -1.1788 1.8454 -0.1690 N.am 1 UNL111111111 -0.6099 32 N 1.1434 2.4516 -0.3065 N.am 1 UNL111111111 -0.4504 33 H -0.9223 -4.0329 -1.4034 H 1 UNL111111111 0.1469 34 H -0.8637 -2.4837 -3.3446 H 1 UNL111111111 0.1508 35 H -1.6290 -3.2026 0.8263 H 1 UNL111111111 0.1524 36 H -1.4938 -0.1002 -3.0538 H 1 UNL111111111 0.1729 37 H 1.2156 -0.2019 -1.8278 H 1 UNL111111111 0.1974 38 H 1.6941 -2.5713 -1.2534 H 1 UNL111111111 0.1792 39 H -8.4483 0.0278 1.0199 H 1 UNL111111111 0.1329 40 H -7.4549 0.0719 2.4818 H 1 UNL111111111 0.1397 41 H -8.9274 -1.9707 2.4499 H 1 UNL111111111 0.1421 42 H -8.1872 -2.5061 0.9384 H 1 UNL111111111 0.1425 43 H -7.2254 -2.4427 2.4198 H 1 UNL111111111 0.1459 44 H -5.5201 -0.9643 1.1984 H 1 UNL111111111 0.1540 45 H -6.5069 -0.9984 -0.2641 H 1 UNL111111111 0.1399 46 H 1.0792 1.5222 1.6411 H 1 UNL111111111 0.1358 47 H 2.1964 2.9015 1.4753 H 1 UNL111111111 0.1863 48 H 0.4504 3.2107 1.5389 H 1 UNL111111111 0.1516 49 H -2.5126 1.6168 -1.7881 H 1 UNL111111111 0.1864 50 H -1.2099 1.9472 0.8370 H 1 UNL111111111 0.3383 51 H -6.7677 1.5509 -0.1396 H 1 UNL111111111 0.1369 52 H -5.7672 1.5607 1.3464 H 1 UNL111111111 0.1710 53 H -2.2870 -0.8299 1.1194 H 1 UNL111111111 0.1656 54 H 3.1817 2.7821 -0.6815 H 1 UNL111111111 0.1686 55 H 2.2692 2.1407 -2.0737 H 1 UNL111111111 0.1854 56 H -4.8256 0.7349 -1.3884 H 1 UNL111111111 0.3111 57 H 6.6626 1.8357 0.9495 H 1 UNL111111111 0.3514 58 H 4.6995 -3.2189 2.3359 H 1 UNL111111111 0.1442 59 H 5.8437 -3.3437 0.8660 H 1 UNL111111111 0.1450 @BOND 1 1 2 ar 2 1 30 ar 3 1 33 1 4 2 3 ar 5 2 34 1 6 3 12 ar 7 3 36 1 8 4 6 ar 9 4 13 ar 10 4 37 1 11 5 7 1 12 5 11 1 13 5 39 1 14 5 40 1 15 6 14 ar 16 6 38 1 17 7 41 1 18 7 42 1 19 7 43 1 20 8 32 1 21 8 46 1 22 8 47 1 23 8 48 1 24 9 12 1 25 9 16 1 26 9 31 1 27 9 49 1 28 10 13 ar 29 10 15 ar 30 10 17 1 31 11 20 1 32 11 44 1 33 11 45 1 34 12 21 ar 35 13 22 1 36 14 15 ar 37 14 27 1 38 15 28 1 39 16 23 am 40 16 25 2 41 17 24 2 42 17 26 1 43 18 27 1 44 18 28 1 45 18 58 1 46 18 59 1 47 19 29 2 48 19 31 am 49 19 32 am 50 20 23 1 51 20 51 1 52 20 52 1 53 21 30 ar 54 21 53 1 55 22 32 1 56 22 54 1 57 22 55 1 58 23 56 1 59 26 57 1 60 30 35 1 61 31 50 1