@MOLECULE n-[(4-methoxyphenyl)sulfonyl]-d-alanine 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9338 -2.3719 -0.2249 O.2 1 UNL111 -0.8945 2 S 0.7317 -1.0731 0.3676 S.O2 1 UNL111 2.3694 3 O 1.1313 -0.7601 1.7217 O.2 1 UNL111 -0.9251 4 N 1.5963 0.0361 -0.6677 N.3 1 UNL111 -0.8757 5 C 2.3293 1.1558 -0.0813 C.3 1 UNL111 0.0649 6 C 1.9419 2.4578 -0.7993 C.3 1 UNL111 -0.4556 7 C 3.8301 0.9586 -0.2847 C.2 1 UNL111 0.5958 8 O 4.3839 0.2607 -1.0911 O.2 1 UNL111 -0.5088 9 O 4.5278 1.7283 0.5841 O.3 1 UNL111 -0.5598 10 C -0.9344 -0.5932 0.1584 C.ar 1 UNL111 -0.4581 11 C -1.6422 -1.0117 -0.9746 C.ar 1 UNL111 0.0069 12 C -2.9604 -0.6272 -1.1558 C.ar 1 UNL111 -0.2881 13 C -3.5720 0.1797 -0.1787 C.ar 1 UNL111 0.3007 14 C -2.8823 0.5961 0.9622 C.ar 1 UNL111 -0.3417 15 C -1.5560 0.2014 1.1198 C.ar 1 UNL111 0.0104 16 O -4.8550 0.4850 -0.4801 O.3 1 UNL111 -0.3177 17 C -5.5932 1.2540 0.4611 C.3 1 UNL111 -0.2041 18 H 2.0697 -0.3730 -1.4767 H 1 UNL111 0.3247 19 H 2.1208 1.2579 1.0253 H 1 UNL111 0.1950 20 H 2.4780 3.3174 -0.3802 H 1 UNL111 0.1561 21 H 2.1532 2.4116 -1.8748 H 1 UNL111 0.1591 22 H 0.8652 2.6477 -0.6975 H 1 UNL111 0.1637 23 H 5.5094 1.6367 0.5017 H 1 UNL111 0.3571 24 H -1.1672 -1.6546 -1.7269 H 1 UNL111 0.1727 25 H -3.5291 -0.9375 -2.0288 H 1 UNL111 0.1764 26 H -3.3587 1.2105 1.7168 H 1 UNL111 0.1648 27 H -1.0136 0.5214 2.0200 H 1 UNL111 0.1732 28 H -5.6730 0.7298 1.4187 H 1 UNL111 0.1391 29 H -5.1553 2.2496 0.5815 H 1 UNL111 0.1365 30 H -6.5793 1.3226 -0.0226 H 1 UNL111 0.1626 @BOND 1 2 1 2 2 2 4 1 3 3 2 2 4 4 18 1 5 5 4 1 6 5 6 1 7 5 19 1 8 6 20 1 9 6 21 1 10 6 22 1 11 7 5 1 12 7 9 1 13 8 7 2 14 9 23 1 15 10 2 1 16 10 11 ar 17 11 24 1 18 12 11 ar 19 12 25 1 20 13 12 ar 21 14 13 ar 22 14 15 ar 23 14 26 1 24 15 10 ar 25 15 27 1 26 16 13 1 27 17 16 1 28 17 28 1 29 17 29 1 30 17 30 1