@MOLECULE 1-deoxy-1-{[4-(hydroxymethyl)benzyl](sulfanylcarbonothioyl)amino}-d-glucitol 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1034 3.6578 -1.3513 S.3 1 UNL1111111111 -0.1351 2 S 1.3837 3.5470 1.3415 S.2 1 UNL1111111111 -0.4740 3 O -2.3134 -0.3898 -2.4721 O.3 1 UNL1111111111 -0.5730 4 O -2.7834 1.9887 -0.6470 O.3 1 UNL1111111111 -0.5599 5 O -4.5691 -1.7636 -0.4891 O.3 1 UNL1111111111 -0.5546 6 O -2.5451 -3.5061 0.6559 O.3 1 UNL1111111111 -0.5712 7 O -2.0574 -1.1275 2.6953 O.3 1 UNL1111111111 -0.5597 8 O 4.7395 -3.1928 -1.7858 O.3 1 UNL1111111111 -0.5360 9 N 0.1276 1.4708 0.2285 N.am 1 UNL1111111111 -0.3273 10 C -2.9868 -0.2281 -1.2355 C.3 1 UNL1111111111 0.0973 11 C -2.1717 0.7496 -0.3584 C.3 1 UNL1111111111 0.0816 12 C -3.1764 -1.6735 -0.7363 C.3 1 UNL1111111111 0.0631 13 C -0.6873 0.7900 -0.7891 C.3 1 UNL1111111111 -0.1515 14 C -2.4229 -2.0972 0.5358 C.3 1 UNL1111111111 0.0476 15 C 0.5832 0.5793 1.3214 C.3 1 UNL1111111111 -0.1126 16 C -3.0759 -1.5698 1.8245 C.3 1 UNL1111111111 -0.0126 17 C 1.7690 -0.2262 0.8610 C.ar 1 UNL1111111111 -0.0427 18 C 0.5387 2.7434 0.1465 C.2 1 UNL1111111111 0.2243 19 C 3.0563 0.3045 0.9510 C.ar 1 UNL1111111111 -0.1273 20 C 1.5807 -1.5024 0.3263 C.ar 1 UNL1111111111 -0.1631 21 C 3.9510 -1.6800 -0.0904 C.ar 1 UNL1111111111 -0.0559 22 C 4.1462 -0.4204 0.4742 C.ar 1 UNL1111111111 -0.1596 23 C 2.6685 -2.2264 -0.1520 C.ar 1 UNL1111111111 -0.1451 24 C 5.1104 -2.4596 -0.6346 C.3 1 UNL1111111111 -0.0164 25 H -4.0028 0.2205 -1.4210 H 1 UNL1111111111 0.1785 26 H -2.2807 0.5456 0.7299 H 1 UNL1111111111 0.1516 27 H -2.9295 -2.3748 -1.5762 H 1 UNL1111111111 0.1545 28 H -0.3025 -0.2458 -0.9506 H 1 UNL1111111111 0.1744 29 H -0.5981 1.2614 -1.7951 H 1 UNL1111111111 0.1867 30 H -1.3447 -1.8282 0.4884 H 1 UNL1111111111 0.1376 31 H 0.8312 1.1662 2.2431 H 1 UNL1111111111 0.1968 32 H -0.2696 -0.0740 1.6347 H 1 UNL1111111111 0.1754 33 H -3.6965 -0.6678 1.6587 H 1 UNL1111111111 0.1639 34 H -3.6982 -2.3447 2.3095 H 1 UNL1111111111 0.1422 35 H -2.4591 0.3980 -3.0433 H 1 UNL1111111111 0.3379 36 H -2.4556 2.6989 -0.0581 H 1 UNL1111111111 0.3342 37 H -4.7899 -2.6582 -0.1486 H 1 UNL1111111111 0.3312 38 H -2.0409 -3.9723 -0.0388 H 1 UNL1111111111 0.3229 39 H 3.2173 1.2911 1.3906 H 1 UNL1111111111 0.1786 40 H 0.5873 -1.9428 0.2859 H 1 UNL1111111111 0.1427 41 H -1.6183 -1.8892 3.1284 H 1 UNL1111111111 0.3264 42 H 5.1472 0.0040 0.5426 H 1 UNL1111111111 0.1589 43 H 2.5268 -3.2218 -0.5756 H 1 UNL1111111111 0.1659 44 H 0.7603 4.8075 -1.1013 H 1 UNL1111111111 0.2023 45 H 5.9788 -1.8231 -0.8912 H 1 UNL1111111111 0.1303 46 H 5.4381 -3.2539 0.0694 H 1 UNL1111111111 0.1565 47 H 4.3282 -2.6005 -2.4484 H 1 UNL1111111111 0.3144 @BOND 1 1 18 1 2 1 44 1 3 2 18 2 4 3 10 1 5 3 35 1 6 4 11 1 7 4 36 1 8 5 12 1 9 5 37 1 10 6 14 1 11 6 38 1 12 7 16 1 13 7 41 1 14 8 24 1 15 8 47 1 16 9 13 1 17 9 15 1 18 9 18 1 19 10 11 1 20 10 12 1 21 10 25 1 22 11 13 1 23 11 26 1 24 12 14 1 25 12 27 1 26 13 28 1 27 13 29 1 28 14 16 1 29 14 30 1 30 15 17 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 17 19 ar 36 17 20 ar 37 19 22 ar 38 19 39 1 39 20 23 ar 40 20 40 1 41 21 22 ar 42 21 23 ar 43 21 24 1 44 22 42 1 45 23 43 1 46 24 45 1 47 24 46 1