@MOLECULE trans-styrylacetic acid 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5590 0.2057 0.3963 O.3 1 UNL1111111111 -0.5755 2 O -3.1810 -1.3020 -0.4926 O.2 1 UNL1111111111 -0.4907 3 C 1.4417 0.3501 -0.1729 C.ar 1 UNL1111111111 -0.0038 4 C 0.0846 0.8616 -0.3657 C.2 1 UNL1111111111 -0.1686 5 C -0.9737 0.3749 0.2919 C.2 1 UNL1111111111 -0.1243 6 C -2.3515 0.9186 0.1117 C.3 1 UNL1111111111 -0.3494 7 C 1.6824 -1.0183 -0.0172 C.ar 1 UNL1111111111 -0.1528 8 C 2.5147 1.2482 -0.1501 C.ar 1 UNL1111111111 -0.1629 9 C 2.9826 -1.4823 0.1684 C.ar 1 UNL1111111111 -0.1437 10 C 3.8116 0.7809 0.0408 C.ar 1 UNL1111111111 -0.1444 11 C 4.0476 -0.5842 0.2008 C.ar 1 UNL1111111111 -0.1510 12 C -3.3366 -0.1979 -0.0478 C.2 1 UNL1111111111 0.6482 13 H -0.0046 1.6801 -1.0820 H 1 UNL1111111111 0.1564 14 H -2.6273 1.5625 0.9830 H 1 UNL1111111111 0.1951 15 H -2.4281 1.5934 -0.7727 H 1 UNL1111111111 0.1867 16 H -0.8869 -0.4437 1.0079 H 1 UNL1111111111 0.1623 17 H 0.8522 -1.7234 -0.0520 H 1 UNL1111111111 0.1608 18 H 2.3337 2.3137 -0.2755 H 1 UNL1111111111 0.1506 19 H 3.1659 -2.5488 0.2869 H 1 UNL1111111111 0.1517 20 H 4.6434 1.4820 0.0640 H 1 UNL1111111111 0.1492 21 H 5.0624 -0.9473 0.3485 H 1 UNL1111111111 0.1494 22 H -5.2634 -0.4807 0.3067 H 1 UNL1111111111 0.3567 @BOND 1 1 12 1 2 1 22 1 3 2 12 2 4 3 4 1 5 3 7 ar 6 3 8 ar 7 4 5 2 8 4 13 1 9 5 6 1 10 5 16 1 11 6 12 1 12 6 14 1 13 6 15 1 14 7 9 ar 15 7 17 1 16 8 10 ar 17 8 18 1 18 9 11 ar 19 9 19 1 20 10 11 ar 21 10 20 1 22 11 21 1