@MOLECULE [2-oxo-3-(sulfanylmethyl)-2,3,4,5-tetrahydro-1h-1-benzazepin-1-yl]acetic acid 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1772 -1.2141 1.3554 S.3 1 UNL111111111 -0.1949 2 O -1.9088 0.0544 -1.3493 O.2 1 UNL111111111 -0.5373 3 O -0.7624 2.2930 1.0079 O.3 1 UNL111111111 -0.5406 4 O -1.1088 3.9398 -0.4539 O.2 1 UNL111111111 -0.4958 5 N 0.1945 0.5583 -0.7519 N.am 1 UNL111111111 -0.4751 6 C -0.7804 -1.6230 -0.0279 C.3 1 UNL111111111 -0.1895 7 C 0.0863 -2.6107 -0.8305 C.3 1 UNL111111111 -0.2625 8 C 1.3497 -1.9620 -1.4164 C.3 1 UNL111111111 -0.2821 9 C 2.0055 -1.0384 -0.4398 C.ar 1 UNL111111111 -0.0426 10 C -0.9068 -0.3016 -0.7640 C.2 1 UNL111111111 0.5981 11 C 1.4233 0.2074 -0.1309 C.ar 1 UNL111111111 0.1631 12 C -2.1687 -2.2187 0.1993 C.3 1 UNL111111111 -0.3101 13 C 0.0003 1.9233 -1.2239 C.3 1 UNL111111111 -0.1282 14 C 3.2077 -1.3910 0.1687 C.ar 1 UNL111111111 -0.1449 15 C 2.0516 1.0801 0.7639 C.ar 1 UNL111111111 -0.1954 16 C 3.8336 -0.5225 1.0609 C.ar 1 UNL111111111 -0.1643 17 C 3.2571 0.7108 1.3536 C.ar 1 UNL111111111 -0.1244 18 C -0.6859 2.8373 -0.2282 C.2 1 UNL111111111 0.6101 19 H -0.2800 -1.4377 0.9631 H 1 UNL111111111 0.1852 20 H -0.5061 -3.0568 -1.6544 H 1 UNL111111111 0.1528 21 H 0.3718 -3.4534 -0.1691 H 1 UNL111111111 0.1508 22 H 1.0914 -1.4037 -2.3445 H 1 UNL111111111 0.1641 23 H 2.0502 -2.7556 -1.7496 H 1 UNL111111111 0.1529 24 H -2.0913 -3.2300 0.6434 H 1 UNL111111111 0.1672 25 H -2.7080 -2.3318 -0.7627 H 1 UNL111111111 0.1753 26 H -0.6355 1.9007 -2.1556 H 1 UNL111111111 0.2084 27 H 0.9784 2.3768 -1.5209 H 1 UNL111111111 0.1820 28 H 3.6653 -2.3536 -0.0561 H 1 UNL111111111 0.1544 29 H 1.5907 2.0328 1.0205 H 1 UNL111111111 0.1747 30 H 4.7732 -0.8097 1.5283 H 1 UNL111111111 0.1530 31 H 3.7449 1.3886 2.0531 H 1 UNL111111111 0.1546 32 H -3.4561 -0.1684 0.5601 H 1 UNL111111111 0.1837 33 H -1.2521 2.8597 1.6580 H 1 UNL111111111 0.3574 @BOND 1 1 12 1 2 1 32 1 3 2 10 2 4 3 18 1 5 3 33 1 6 4 18 2 7 5 10 am 8 5 11 1 9 5 13 1 10 6 7 1 11 6 10 1 12 6 12 1 13 6 19 1 14 7 8 1 15 7 20 1 16 7 21 1 17 8 9 1 18 8 22 1 19 8 23 1 20 9 11 ar 21 9 14 ar 22 11 15 ar 23 12 24 1 24 12 25 1 25 13 18 1 26 13 26 1 27 13 27 1 28 14 16 ar 29 14 28 1 30 15 17 ar 31 15 29 1 32 16 17 ar 33 16 30 1 34 17 31 1