@MOLECULE captopril 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 S -3.5489 0.8549 -0.8211 S.3 1 UNL11111111 -0.1877 2 O -0.4691 -1.1971 -1.0968 O.2 1 UNL11111111 -0.5332 3 O 3.4444 -0.9368 -1.2293 O.3 1 UNL11111111 -0.5666 4 O 2.4566 -1.3958 0.7166 O.2 1 UNL11111111 -0.4944 5 N 0.3975 0.4815 0.0927 N.am 1 UNL11111111 -0.5161 6 C 1.6321 0.4600 -0.6916 C.3 1 UNL11111111 0.0447 7 C 2.3567 1.7725 -0.3282 C.3 1 UNL11111111 -0.2762 8 C 1.8516 2.1263 1.0826 C.3 1 UNL11111111 -0.2826 9 C 0.5040 1.3857 1.2486 C.3 1 UNL11111111 -0.0531 10 C -0.5841 -0.4628 -0.1352 C.2 1 UNL11111111 0.5870 11 C -1.7670 -0.5425 0.8215 C.3 1 UNL11111111 -0.1614 12 C 2.4999 -0.7245 -0.2766 C.2 1 UNL11111111 0.6086 13 C -3.0488 -0.7032 0.0054 C.3 1 UNL11111111 -0.3095 14 C -1.5301 -1.7754 1.7004 C.3 1 UNL11111111 -0.4453 15 H 1.3915 0.3774 -1.7873 H 1 UNL11111111 0.1971 16 H 2.0942 2.5649 -1.0530 H 1 UNL11111111 0.1585 17 H 3.4534 1.6694 -0.3673 H 1 UNL11111111 0.1594 18 H 2.5729 1.7985 1.8516 H 1 UNL11111111 0.1508 19 H 1.7323 3.2135 1.2081 H 1 UNL11111111 0.1471 20 H 0.4730 0.8163 2.2016 H 1 UNL11111111 0.1383 21 H -0.3495 2.0969 1.2382 H 1 UNL11111111 0.1388 22 H -1.8317 0.3594 1.4739 H 1 UNL11111111 0.1507 23 H -2.8981 -1.4543 -0.8056 H 1 UNL11111111 0.1981 24 H -3.8714 -1.0904 0.6309 H 1 UNL11111111 0.1589 25 H -0.5852 -1.6999 2.2555 H 1 UNL11111111 0.1602 26 H -2.3347 -1.9121 2.4301 H 1 UNL11111111 0.1512 27 H -1.4657 -2.6920 1.0947 H 1 UNL11111111 0.1717 28 H 4.0238 -1.7170 -1.0499 H 1 UNL11111111 0.3571 29 H -4.0769 1.5072 0.2201 H 1 UNL11111111 0.1477 @BOND 1 15 6 1 2 3 28 1 3 3 12 1 4 2 10 2 5 16 7 1 6 1 13 1 7 1 29 1 8 23 13 1 9 6 7 1 10 6 12 1 11 6 5 1 12 17 7 1 13 7 8 1 14 12 4 2 15 10 5 am 16 10 11 1 17 13 24 1 18 13 11 1 19 5 9 1 20 11 22 1 21 11 14 1 22 8 19 1 23 8 9 1 24 8 18 1 25 27 14 1 26 21 9 1 27 9 20 1 28 14 25 1 29 14 26 1