@MOLECULE hexopyranosyl 1-thiohexopyranoside 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5965 -0.7161 0.4222 C.3 1 UNL1111111111 0.0555 2 C 2.2739 -1.3603 -0.0299 C.3 1 UNL1111111111 -0.0003 3 C 1.7031 -2.2743 1.0676 C.3 1 UNL1111111111 -0.0014 4 O 2.6599 2.0316 0.5974 O.3 1 UNL1111111111 -0.5688 5 C 2.7983 1.4436 -0.6788 C.3 1 UNL1111111111 0.0550 6 C 3.9707 0.4365 -0.5352 C.3 1 UNL1111111111 0.0685 7 O 5.1170 1.0966 -0.0845 O.3 1 UNL1111111111 -0.5188 8 O 3.4763 -0.2503 1.7402 O.3 1 UNL1111111111 -0.5468 9 O 1.0911 -3.4016 0.4967 O.3 1 UNL1111111111 -0.5572 10 O 1.2596 -0.3696 -0.1802 O.3 1 UNL1111111111 -0.4121 11 C 1.5465 0.6539 -1.0951 C.3 1 UNL1111111111 -0.0067 12 S 0.0197 1.7120 -1.0824 S.3 1 UNL1111111111 0.0055 13 C -1.0417 0.8241 0.1319 C.3 1 UNL1111111111 -0.0010 14 O -1.4623 -0.2920 -0.6158 O.3 1 UNL1111111111 -0.3829 15 C -2.2167 -1.2353 0.1342 C.3 1 UNL1111111111 0.0042 16 C -2.4793 -2.3361 -0.9078 C.3 1 UNL1111111111 0.0001 17 O -1.2384 -2.8542 -1.3417 O.3 1 UNL1111111111 -0.5566 18 C -3.5104 -0.5933 0.6564 C.3 1 UNL1111111111 0.0543 19 O -4.2994 -0.3340 -0.4902 O.3 1 UNL1111111111 -0.5493 20 C -3.2022 0.7390 1.3849 C.3 1 UNL1111111111 0.0404 21 O -4.4302 1.3893 1.6073 O.3 1 UNL1111111111 -0.5439 22 C -2.2770 1.6450 0.5304 C.3 1 UNL1111111111 0.0562 23 O -3.0079 2.0687 -0.5881 O.3 1 UNL1111111111 -0.5416 24 H 4.4201 -1.4645 0.4934 H 1 UNL1111111111 0.1653 25 H 2.3874 -1.9080 -0.9902 H 1 UNL1111111111 0.1460 26 H 2.5059 -2.7085 1.6973 H 1 UNL1111111111 0.1634 27 H 0.9906 -1.7316 1.7149 H 1 UNL1111111111 0.1286 28 H 1.9493 2.7080 0.6057 H 1 UNL1111111111 0.3410 29 H 3.0578 2.2477 -1.4037 H 1 UNL1111111111 0.1474 30 H 4.2769 0.0522 -1.5360 H 1 UNL1111111111 0.1531 31 H 4.9924 1.3843 0.8541 H 1 UNL1111111111 0.3398 32 H 2.9008 0.5549 1.7526 H 1 UNL1111111111 0.3453 33 H 0.2765 -3.1597 -0.0023 H 1 UNL1111111111 0.3387 34 H 1.6651 0.2273 -2.1167 H 1 UNL1111111111 0.1483 35 H -0.4537 0.5064 1.0227 H 1 UNL1111111111 0.1586 36 H -1.5928 -1.6168 0.9734 H 1 UNL1111111111 0.1405 37 H -3.0029 -3.2076 -0.4773 H 1 UNL1111111111 0.1526 38 H -3.0360 -1.9475 -1.7823 H 1 UNL1111111111 0.1530 39 H -0.6770 -2.1209 -1.6837 H 1 UNL1111111111 0.3333 40 H -4.0775 -1.2851 1.3182 H 1 UNL1111111111 0.1437 41 H -5.1347 0.1114 -0.2153 H 1 UNL1111111111 0.3329 42 H -2.7951 0.5621 2.4036 H 1 UNL1111111111 0.1529 43 H -4.5984 2.0511 0.8907 H 1 UNL1111111111 0.3407 44 H -2.0259 2.5929 1.0573 H 1 UNL1111111111 0.1654 45 H -3.2551 1.2758 -1.1405 H 1 UNL1111111111 0.3568 @BOND 1 1 2 1 2 1 8 1 3 1 24 1 4 2 3 1 5 2 25 1 6 3 9 1 7 3 26 1 8 3 27 1 9 4 28 1 10 5 4 1 11 5 6 1 12 5 11 1 13 5 29 1 14 6 1 1 15 6 30 1 16 7 6 1 17 7 31 1 18 8 32 1 19 9 33 1 20 10 2 1 21 11 10 1 22 11 34 1 23 12 13 1 24 12 11 1 25 13 35 1 26 14 15 1 27 14 13 1 28 15 36 1 29 16 17 1 30 16 15 1 31 16 37 1 32 16 38 1 33 17 39 1 34 18 15 1 35 18 20 1 36 18 40 1 37 19 18 1 38 19 41 1 39 20 42 1 40 21 20 1 41 21 43 1 42 22 13 1 43 22 20 1 44 22 44 1 45 23 22 1 46 23 45 1