@MOLECULE 5-[(2s)-4-methyl-2-{[(1h-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9763 -1.1199 2.3227 C.ar 1 UNL111111111 -0.2059 2 C -2.3142 -0.6933 2.4063 C.ar 1 UNL111111111 -0.1258 3 C -1.5424 3.3206 -0.0219 C.ar 1 UNL111111111 -0.2291 4 C -2.5199 2.4958 -0.5756 C.ar 1 UNL111111111 -0.1077 5 C -0.5378 1.8664 -1.4534 C.ar 1 UNL111111111 -0.1081 6 C -1.1390 -1.5268 -0.0756 C.ar 1 UNL111111111 -0.2173 7 C -0.3939 -1.5431 1.1293 C.ar 1 UNL111111111 0.0859 8 C -0.2901 2.9189 -0.5665 C.ar 1 UNL111111111 -0.0977 9 C -3.0333 -0.7176 1.2379 C.ar 1 UNL111111111 0.0875 10 C -2.4500 -1.1128 0.0122 C.ar 1 UNL111111111 0.1890 11 C -0.5691 -1.9414 -1.3607 C.2 1 UNL111111111 0.6702 12 C 1.9083 2.4272 0.5082 C.2 1 UNL111111111 0.5956 13 C -4.6008 -0.6006 -0.3561 C.3 1 UNL111111111 0.1539 14 C 5.8046 -1.0319 -0.0416 C.3 1 UNL111111111 -0.4566 15 C 4.0369 -0.8717 -1.8210 C.3 1 UNL111111111 -0.4501 16 C 1.0366 3.4497 -0.2035 C.3 1 UNL111111111 -0.3406 17 C 1.0198 -2.0322 1.1404 C.3 1 UNL111111111 -0.3182 18 C 3.4144 -1.5674 0.5303 C.3 1 UNL111111111 -0.3025 19 C 2.0479 0.2483 1.6488 C.3 1 UNL111111111 -0.0844 20 C 4.3397 -0.6826 -0.3300 C.3 1 UNL111111111 -0.0695 21 C 2.0118 -0.9515 0.6666 C.3 1 UNL111111111 -0.1164 22 N -1.9015 1.6197 -1.4594 N.ar 1 UNL111111111 -0.2856 23 N 1.2673 1.3730 1.1307 N.am 1 UNL111111111 -0.5956 24 O -0.9091 -1.0454 -2.3338 O.3 1 UNL111111111 -0.5780 25 O 0.1032 -2.9002 -1.6298 O.2 1 UNL111111111 -0.4733 26 O 3.1166 2.5510 0.5668 O.2 1 UNL111111111 -0.5609 27 O -4.3554 -0.3911 1.0501 O.3 1 UNL111111111 -0.3247 28 O -3.3665 -1.0115 -0.9994 O.3 1 UNL111111111 -0.3363 29 H -0.3820 -1.1243 3.2381 H 1 UNL111111111 0.1723 30 H -2.7496 -0.3698 3.3486 H 1 UNL111111111 0.1785 31 H -1.6945 4.1094 0.6810 H 1 UNL111111111 0.1606 32 H -3.5762 2.4878 -0.4084 H 1 UNL111111111 0.1577 33 H 0.1453 1.2999 -2.0549 H 1 UNL111111111 0.1735 34 H -5.3206 -1.4255 -0.4578 H 1 UNL111111111 0.1487 35 H -4.8989 0.3607 -0.7962 H 1 UNL111111111 0.1426 36 H 6.4797 -0.4450 -0.6750 H 1 UNL111111111 0.1458 37 H 6.0678 -0.8149 0.9993 H 1 UNL111111111 0.1406 38 H 6.0125 -2.0902 -0.2287 H 1 UNL111111111 0.1405 39 H 4.6751 -0.2265 -2.4347 H 1 UNL111111111 0.1433 40 H 4.2056 -1.9057 -2.1388 H 1 UNL111111111 0.1415 41 H 2.9972 -0.6190 -2.0534 H 1 UNL111111111 0.1403 42 H 1.5880 3.8029 -1.1069 H 1 UNL111111111 0.1866 43 H 0.9522 4.3497 0.4464 H 1 UNL111111111 0.1807 44 H 1.3095 -2.3914 2.1487 H 1 UNL111111111 0.1569 45 H 1.1163 -2.9321 0.4877 H 1 UNL111111111 0.1831 46 H 3.3496 -2.5748 0.0772 H 1 UNL111111111 0.1458 47 H 3.8579 -1.7218 1.5304 H 1 UNL111111111 0.1367 48 H 1.6444 -0.0349 2.6444 H 1 UNL111111111 0.1362 49 H 3.1005 0.5817 1.8238 H 1 UNL111111111 0.1746 50 H 4.1725 0.3953 -0.0661 H 1 UNL111111111 0.1616 51 H 1.6867 -0.5890 -0.3395 H 1 UNL111111111 0.1516 52 H 0.2853 1.2008 0.9626 H 1 UNL111111111 0.3188 53 H -0.5902 -1.3084 -3.2339 H 1 UNL111111111 0.3615 54 H -2.3240 0.8152 -1.8752 H 1 UNL111111111 0.3222 @BOND 1 1 2 ar 2 1 29 1 3 2 30 1 4 3 8 ar 5 3 31 1 6 4 3 ar 7 4 22 ar 8 4 32 1 9 5 8 ar 10 5 33 1 11 6 7 ar 12 6 10 ar 13 7 1 ar 14 8 16 1 15 9 2 ar 16 9 27 1 17 10 9 ar 18 11 6 1 19 12 26 2 20 12 23 am 21 13 27 1 22 13 34 1 23 13 35 1 24 14 36 1 25 14 37 1 26 14 38 1 27 15 20 1 28 15 39 1 29 15 40 1 30 15 41 1 31 16 12 1 32 16 42 1 33 16 43 1 34 17 7 1 35 17 21 1 36 17 44 1 37 17 45 1 38 18 21 1 39 18 46 1 40 18 47 1 41 19 48 1 42 19 49 1 43 20 14 1 44 20 18 1 45 20 50 1 46 21 19 1 47 21 51 1 48 22 5 ar 49 22 54 1 50 23 19 1 51 23 52 1 52 24 11 1 53 24 53 1 54 25 11 2 55 28 10 1 56 28 13 1