@MOLECULE 3-(1-benzofuran-3-yl)-l-alanine 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8255 -1.9900 -0.5327 O.2 1 UNL111111111 -0.2034 2 O 1.4728 0.8109 -1.6939 O.3 1 UNL111111111 -0.5681 3 OXT 2.4042 1.9344 -0.0100 O.2 1 UNL111111111 -0.4715 4 N 3.7732 -0.5783 0.5694 N.3 1 UNL111111111 -0.6468 5 C 1.4041 -0.9677 1.0153 C.3 1 UNL111111111 -0.2586 6 C 0.0520 -1.1201 0.4460 C.ar 1 UNL111111111 -0.1140 7 CA 2.4366 -0.5447 -0.0585 C.3 1 UNL111111111 0.0043 8 C -0.9679 -0.0865 0.4294 C.ar 1 UNL111111111 -0.0905 9 C -2.0990 -0.6805 -0.1827 C.ar 1 UNL111111111 0.1413 10 C -0.5134 -2.2180 -0.1368 C.ar 1 UNL111111111 0.0060 11 C -1.0450 1.2373 0.8492 C.ar 1 UNL111111111 -0.1085 12 C -3.2993 -0.0192 -0.3938 C.ar 1 UNL111111111 -0.2062 13 C 2.1383 0.8779 -0.5090 C.2 1 UNL111111111 0.6140 14 C -2.2398 1.9198 0.6446 C.ar 1 UNL111111111 -0.1856 15 C -3.3449 1.3041 0.0358 C.ar 1 UNL111111111 -0.1106 16 H 1.7371 -1.9103 1.5013 H 1 UNL111111111 0.1638 17 H 1.4134 -0.2243 1.8478 H 1 UNL111111111 0.1828 18 HA 2.3603 -1.2283 -0.9483 H 1 UNL111111111 0.1529 19 H -0.1944 -3.2111 -0.3550 H 1 UNL111111111 0.1730 20 H -0.1904 1.7224 1.3184 H 1 UNL111111111 0.1664 21 H -4.1453 -0.5072 -0.8621 H 1 UNL111111111 0.1700 22 H1 4.4614 -0.0443 0.0631 H 1 UNL111111111 0.2637 23 H2 4.1019 -1.5203 0.7009 H 1 UNL111111111 0.2582 24 H -2.3256 2.9577 0.9625 H 1 UNL111111111 0.1571 25 H -4.2602 1.8797 -0.1006 H 1 UNL111111111 0.1538 26 H 1.1579 1.6820 -2.0342 H 1 UNL111111111 0.3566 @BOND 1 1 9 ar 2 1 10 ar 3 2 13 1 4 2 26 1 5 3 13 2 6 4 7 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 16 1 12 5 17 1 13 6 8 ar 14 6 10 ar 15 7 13 1 16 7 18 1 17 8 9 ar 18 8 11 ar 19 9 12 ar 20 10 19 1 21 11 14 ar 22 11 20 1 23 12 15 ar 24 12 21 1 25 14 15 ar 26 14 24 1 27 15 25 1