@MOLECULE methyl n-[(4-methylphenyl)sulfonyl]threonylglycinate 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9251 1.8047 -0.2479 S.O2 1 UNL1111111111 2.3513 2 O 3.4297 -2.2890 1.0177 O.3 1 UNL1111111111 -0.5458 3 O 2.1593 1.7952 -1.6739 O.2 1 UNL1111111111 -0.9047 4 O 2.5667 2.7383 0.6410 O.2 1 UNL1111111111 -0.8751 5 O 0.3997 -0.8796 1.7320 O.2 1 UNL1111111111 -0.5285 6 O -2.5319 -1.8279 -1.2451 O.3 1 UNL1111111111 -0.4174 7 O -3.7103 -1.4879 0.6402 O.2 1 UNL1111111111 -0.4975 8 N 2.4463 0.2341 0.3347 N.3 1 UNL1111111111 -0.8418 9 N -0.2811 -2.2515 0.0697 N.am 1 UNL1111111111 -0.5866 10 C 1.8192 -0.9521 -0.2246 C.3 1 UNL1111111111 -0.0512 11 C 2.8361 -2.1432 -0.2441 C.3 1 UNL1111111111 0.1798 12 C 0.5989 -1.3428 0.6293 C.2 1 UNL1111111111 0.5410 13 C 3.8857 -1.9299 -1.3274 C.3 1 UNL1111111111 -0.5047 14 C 0.1882 1.8339 -0.0107 C.ar 1 UNL1111111111 -0.4578 15 C -0.3544 1.7460 1.2724 C.ar 1 UNL1111111111 -0.0143 16 C -0.6581 1.9530 -1.1133 C.ar 1 UNL1111111111 -0.0438 17 C -1.5256 -2.5566 0.7599 C.3 1 UNL1111111111 -0.1375 18 C -2.5854 1.8588 0.3431 C.ar 1 UNL1111111111 0.1166 19 C -1.7347 1.7547 1.4479 C.ar 1 UNL1111111111 -0.2244 20 C -2.0385 1.9686 -0.9395 C.ar 1 UNL1111111111 -0.2469 21 C -4.0595 1.8310 0.5400 C.3 1 UNL1111111111 -0.4837 22 C -2.7165 -1.8873 0.0964 C.2 1 UNL1111111111 0.5715 23 C -3.5647 -1.1925 -1.9927 C.3 1 UNL1111111111 -0.1704 24 H 1.5005 -0.7618 -1.2873 H 1 UNL1111111111 0.1734 25 H 2.2991 -3.1120 -0.3670 H 1 UNL1111111111 0.1350 26 H 2.6153 0.1584 1.3406 H 1 UNL1111111111 0.3196 27 H 4.3361 -0.9269 -1.2595 H 1 UNL1111111111 0.1813 28 H 3.4658 -2.0227 -2.3341 H 1 UNL1111111111 0.1548 29 H 4.6963 -2.6628 -1.2342 H 1 UNL1111111111 0.1579 30 H -0.2053 -2.5666 -0.8839 H 1 UNL1111111111 0.3194 31 H 0.2876 1.6573 2.1566 H 1 UNL1111111111 0.1701 32 H -0.2488 2.0387 -2.1277 H 1 UNL1111111111 0.1721 33 H 4.0809 -1.5741 1.1875 H 1 UNL1111111111 0.3281 34 H -1.6934 -3.6615 0.7853 H 1 UNL1111111111 0.1765 35 H -1.4729 -2.2163 1.8332 H 1 UNL1111111111 0.2145 36 H -2.1536 1.6677 2.4490 H 1 UNL1111111111 0.1648 37 H -2.6906 2.0730 -1.8023 H 1 UNL1111111111 0.1525 38 H -4.3762 2.4537 1.3897 H 1 UNL1111111111 0.1685 39 H -4.6216 2.1727 -0.3376 H 1 UNL1111111111 0.1565 40 H -4.3998 0.8010 0.7633 H 1 UNL1111111111 0.1897 41 H -4.5169 -1.7134 -1.8436 H 1 UNL1111111111 0.1459 42 H -3.6498 -0.1418 -1.6917 H 1 UNL1111111111 0.1422 43 H -3.2132 -1.2849 -3.0269 H 1 UNL1111111111 0.1490 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 14 1 5 2 11 1 6 2 33 1 7 5 12 2 8 6 22 1 9 6 23 1 10 7 22 2 11 8 10 1 12 8 26 1 13 9 12 am 14 9 17 1 15 9 30 1 16 10 11 1 17 10 12 1 18 10 24 1 19 11 13 1 20 11 25 1 21 13 27 1 22 13 28 1 23 13 29 1 24 14 15 ar 25 14 16 ar 26 15 19 ar 27 15 31 1 28 16 20 ar 29 16 32 1 30 17 22 1 31 17 34 1 32 17 35 1 33 18 19 ar 34 18 20 ar 35 18 21 1 36 19 36 1 37 20 37 1 38 21 38 1 39 21 39 1 40 21 40 1 41 23 41 1 42 23 42 1 43 23 43 1