@MOLECULE 5-s-methyl-1-o-phosphono-5-thio-d-xylulose 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6519 -1.6318 -0.3794 S.3 1 UNL111111111 0.0140 2 P 2.8404 -0.8296 -0.1583 P.3 1 UNL111111111 0.3826 3 O -1.2482 0.6274 -1.5802 O.3 1 UNL111111111 -0.5519 4 O -2.0859 2.5068 0.5600 O.3 1 UNL111111111 -0.5233 5 O 1.7833 0.3619 -0.2260 O.3 1 UNL111111111 -0.2530 6 O 0.3946 2.9318 -0.3240 O.2 1 UNL111111111 -0.3813 7 O 2.2570 -1.8343 0.9277 O.3 1 UNL111111111 -0.3233 8 O 4.1225 -0.2849 0.6267 O.3 1 UNL111111111 -0.4368 9 O 2.9819 -1.3326 -1.5074 O.2 1 UNL111111111 -0.2033 10 C -1.5908 0.2686 -0.2570 C.3 1 UNL111111111 0.1258 11 C -1.1794 1.4426 0.6751 C.3 1 UNL111111111 -0.0207 12 C -3.1091 0.1080 -0.2564 C.3 1 UNL111111111 -0.3605 13 C 0.2186 1.9414 0.3335 C.2 1 UNL111111111 0.3872 14 C 1.3944 1.1491 0.9104 C.3 1 UNL111111111 -0.1339 15 C -3.3482 -2.2516 1.3054 C.3 1 UNL111111111 -0.5101 16 H -1.0458 -0.6592 0.0293 H 1 UNL111111111 0.1419 17 H -1.2668 1.1542 1.7470 H 1 UNL111111111 0.1562 18 H -3.5730 0.6016 0.6196 H 1 UNL111111111 0.1761 19 H -3.5324 0.6332 -1.1419 H 1 UNL111111111 0.1960 20 H 1.0918 0.5562 1.7935 H 1 UNL111111111 0.1380 21 H 2.2025 1.8518 1.2059 H 1 UNL111111111 0.1550 22 H -0.3042 0.4124 -1.7556 H 1 UNL111111111 0.3366 23 H -2.0291 2.9014 -0.3461 H 1 UNL111111111 0.3423 24 H -4.0558 -1.8339 2.0283 H 1 UNL111111111 0.1606 25 H -2.3313 -2.0400 1.6473 H 1 UNL111111111 0.1580 26 H -3.4778 -3.3409 1.2965 H 1 UNL111111111 0.1704 27 H 2.9258 -1.9220 1.7046 H 1 UNL111111111 0.3206 28 H 4.7638 0.1673 -0.0246 H 1 UNL111111111 0.3372 @BOND 1 1 12 1 2 1 15 1 3 2 5 1 4 2 7 1 5 2 8 1 6 2 9 2 7 3 10 1 8 3 22 1 9 4 11 1 10 4 23 1 11 5 14 1 12 6 13 2 13 7 27 1 14 8 28 1 15 10 11 1 16 10 12 1 17 10 16 1 18 11 13 1 19 11 17 1 20 12 18 1 21 12 19 1 22 13 14 1 23 14 20 1 24 14 21 1 25 15 24 1 26 15 25 1 27 15 26 1