@MOLECULE 5-{[methyl({(1r)-2-[(2-methyl-2-propanyl)amino]-2-oxo-1-phenylethyl}carbamoyl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3776 -3.3555 -0.5161 C.ar 1 UNL111111111 -0.1371 2 C 0.7766 -2.8543 -1.7536 C.ar 1 UNL111111111 -0.1582 3 C 0.5602 -2.5943 0.6378 C.ar 1 UNL111111111 -0.1490 4 C 1.3619 -1.5924 -1.8402 C.ar 1 UNL111111111 -0.1245 5 C 1.1520 -1.3371 0.5559 C.ar 1 UNL111111111 -0.1411 6 C -2.2147 -0.3418 -1.8037 C.ar 1 UNL111111111 -0.1582 7 C -2.4662 -1.6622 -1.3839 C.ar 1 UNL111111111 -0.1453 8 C -3.3046 0.6071 0.1622 C.ar 1 UNL111111111 -0.1944 9 C 1.5597 -0.8405 -0.6831 C.ar 1 UNL111111111 -0.0660 10 C -2.6080 0.7642 -1.0594 C.ar 1 UNL111111111 -0.0073 11 C -3.1206 -1.8018 -0.1874 C.ar 1 UNL111111111 0.1048 12 C -3.5357 -0.6844 0.5788 C.ar 1 UNL111111111 0.1835 13 C -3.7776 1.7513 0.9488 C.2 1 UNL111111111 0.6645 14 C 3.3134 0.6297 0.2574 C.2 1 UNL111111111 0.5727 15 C 0.1500 1.7477 -1.3619 C.2 1 UNL111111111 0.7137 16 C -4.1435 -2.5472 1.6597 C.3 1 UNL111111111 0.1517 17 C 5.3323 -0.8650 1.9714 C.3 1 UNL111111111 -0.4939 18 C 6.0719 1.4390 1.2467 C.3 1 UNL111111111 -0.4896 19 C 6.8475 -0.5927 -0.0245 C.3 1 UNL111111111 -0.4965 20 C -1.0047 3.0816 0.3907 C.3 1 UNL111111111 -0.2652 21 C -2.2189 2.1383 -1.5545 C.3 1 UNL111111111 -0.0873 22 C 2.1770 0.5372 -0.7850 C.3 1 UNL111111111 0.0001 23 C 5.6843 0.0307 0.7728 C.3 1 UNL111111111 0.3412 24 N 4.5181 0.1151 -0.1434 N.am 1 UNL111111111 -0.6172 25 N 1.1987 1.5785 -0.4620 N.am 1 UNL111111111 -0.6078 26 N -0.9299 2.5827 -0.9877 N.am 1 UNL111111111 -0.4584 27 O -3.4144 1.6176 2.2517 O.3 1 UNL111111111 -0.5395 28 O -4.3934 2.7198 0.5831 O.2 1 UNL111111111 -0.5033 29 O 3.1144 1.1091 1.3567 O.2 1 UNL111111111 -0.5514 30 O 0.2014 1.2595 -2.4784 O.2 1 UNL111111111 -0.5720 31 O -3.4748 -2.9658 0.4497 O.3 1 UNL111111111 -0.3327 32 O -4.1790 -1.0993 1.7101 O.3 1 UNL111111111 -0.3080 33 H -0.0820 -4.3395 -0.4490 H 1 UNL111111111 0.1478 34 H 0.6267 -3.4444 -2.6548 H 1 UNL111111111 0.1483 35 H 0.2378 -2.9811 1.6023 H 1 UNL111111111 0.1517 36 H 1.6386 -1.1844 -2.8128 H 1 UNL111111111 0.1625 37 H 1.2955 -0.7400 1.4583 H 1 UNL111111111 0.1676 38 H -1.6615 -0.1908 -2.7391 H 1 UNL111111111 0.1944 39 H -2.1394 -2.5146 -1.9738 H 1 UNL111111111 0.1788 40 H 2.5637 0.7320 -1.8250 H 1 UNL111111111 0.1823 41 H -2.1145 2.1406 -2.6706 H 1 UNL111111111 0.1798 42 H -3.0017 2.9002 -1.3250 H 1 UNL111111111 0.1780 43 H -3.7653 2.3385 2.8324 H 1 UNL111111111 0.3509 44 H 4.6190 -0.3178 -1.0481 H 1 UNL111111111 0.3133 45 H 1.1442 1.8474 0.5130 H 1 UNL111111111 0.3353 46 H -5.1814 -2.9041 1.6133 H 1 UNL111111111 0.1426 47 H -3.5456 -2.8948 2.5140 H 1 UNL111111111 0.1449 48 H 4.5121 -0.4268 2.5606 H 1 UNL111111111 0.1789 49 H 5.0071 -1.8602 1.6530 H 1 UNL111111111 0.1519 50 H 6.1878 -0.9854 2.6415 H 1 UNL111111111 0.1502 51 H 6.9683 1.4149 1.8720 H 1 UNL111111111 0.1474 52 H 6.2611 2.1118 0.4041 H 1 UNL111111111 0.1531 53 H 5.2643 1.8901 1.8447 H 1 UNL111111111 0.1824 54 H 6.6117 -1.6051 -0.3688 H 1 UNL111111111 0.1525 55 H 7.1128 0.0147 -0.8967 H 1 UNL111111111 0.1538 56 H 7.7440 -0.6665 0.6016 H 1 UNL111111111 0.1591 57 H -0.1027 3.6799 0.6158 H 1 UNL111111111 0.1570 58 H -1.8668 3.7689 0.4857 H 1 UNL111111111 0.1645 59 H -1.1146 2.2866 1.1488 H 1 UNL111111111 0.1424 @BOND 1 1 2 ar 2 1 3 ar 3 1 33 1 4 2 4 ar 5 2 34 1 6 3 5 ar 7 3 35 1 8 4 9 ar 9 4 36 1 10 5 9 ar 11 5 37 1 12 6 7 ar 13 6 10 ar 14 6 38 1 15 7 11 ar 16 7 39 1 17 8 10 ar 18 8 12 ar 19 8 13 1 20 9 22 1 21 10 21 1 22 11 12 ar 23 11 31 1 24 12 32 1 25 13 27 1 26 13 28 2 27 14 22 1 28 14 24 am 29 14 29 2 30 15 25 am 31 15 26 am 32 15 30 2 33 16 31 1 34 16 32 1 35 16 46 1 36 16 47 1 37 17 23 1 38 17 48 1 39 17 49 1 40 17 50 1 41 18 23 1 42 18 51 1 43 18 52 1 44 18 53 1 45 19 23 1 46 19 54 1 47 19 55 1 48 19 56 1 49 20 26 1 50 20 57 1 51 20 58 1 52 20 59 1 53 21 26 1 54 21 41 1 55 21 42 1 56 22 25 1 57 22 40 1 58 23 24 1 59 24 44 1 60 25 45 1 61 27 43 1