@MOLECULE 3-isopropoxy-2-(isopropoxycarbonyl)-3-oxo-1-sulfanyl-1-propen-1-yl 1-thio-beta-d-glucopyranosiduronic acid 52 52 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0239 -1.5671 2.1748 S.3 1 UNL1111111111 0.0888 2 S 0.6191 -3.5032 0.6949 S.3 1 UNL1111111111 -0.0370 3 O -1.3237 -1.0555 -0.3112 O.3 1 UNL1111111111 -0.3609 4 O -3.5950 2.3000 -0.1572 O.3 1 UNL1111111111 -0.5590 5 O -3.3745 0.7530 -2.6308 O.3 1 UNL1111111111 -0.5522 6 O -3.5603 0.4942 2.1209 O.3 1 UNL1111111111 -0.5283 7 O -0.6614 -1.9556 -3.0736 O.3 1 UNL1111111111 -0.5357 8 O 0.0240 0.1485 -2.7598 O.2 1 UNL1111111111 -0.4770 9 O 3.0893 0.3054 0.0062 O.3 1 UNL1111111111 -0.4173 10 O 0.5271 1.3770 0.7505 O.3 1 UNL1111111111 -0.4269 11 O 2.7322 -1.8009 -0.6873 O.2 1 UNL1111111111 -0.5595 12 O 1.4404 0.7943 2.7295 O.2 1 UNL1111111111 -0.4784 13 C -3.3988 0.9020 -0.2371 C.3 1 UNL1111111111 0.0376 14 C -2.5348 0.7088 -1.4973 C.3 1 UNL1111111111 0.0885 15 C -2.6777 0.4118 1.0336 C.3 1 UNL1111111111 0.0406 16 C -1.9320 -0.7071 -1.5440 C.3 1 UNL1111111111 0.0057 17 C -2.1694 -1.0162 0.8117 C.3 1 UNL1111111111 -0.0045 18 C -0.7462 -0.7338 -2.5022 C.2 1 UNL1111111111 0.6330 19 C 0.4666 -1.8428 1.1925 C.2 1 UNL1111111111 -0.0048 20 C 1.2885 -0.8096 0.9497 C.2 1 UNL1111111111 -0.2716 21 C 2.4211 -0.8595 0.0102 C.2 1 UNL1111111111 0.6454 22 C 1.1109 0.5142 1.6073 C.2 1 UNL1111111111 0.6374 23 C 4.0757 0.5097 -1.0352 C.3 1 UNL1111111111 0.1844 24 C 0.4923 2.7694 1.1340 C.3 1 UNL1111111111 0.1873 25 C 5.0806 1.4468 -0.3759 C.3 1 UNL1111111111 -0.4759 26 C 3.3432 1.1393 -2.2098 C.3 1 UNL1111111111 -0.4938 27 C -0.3422 3.3999 0.0251 C.3 1 UNL1111111111 -0.4864 28 C 1.9156 3.3119 1.1638 C.3 1 UNL1111111111 -0.4992 29 H -4.3991 0.4291 -0.3599 H 1 UNL1111111111 0.1398 30 H -1.7525 1.5038 -1.5743 H 1 UNL1111111111 0.1769 31 H -1.8589 1.1225 1.3240 H 1 UNL1111111111 0.2003 32 H -2.6956 -1.4724 -1.8224 H 1 UNL1111111111 0.1767 33 H -2.9933 -1.7529 0.7120 H 1 UNL1111111111 0.1466 34 H -3.9389 2.5407 0.7330 H 1 UNL1111111111 0.3381 35 H -3.7561 1.6545 -2.7272 H 1 UNL1111111111 0.3400 36 H -4.3052 -0.1373 2.0423 H 1 UNL1111111111 0.3129 37 H 0.1212 -2.0599 -3.6736 H 1 UNL1111111111 0.3573 38 H 1.7389 -3.4783 -0.0588 H 1 UNL1111111111 0.2069 39 H 4.5336 -0.4693 -1.3032 H 1 UNL1111111111 0.1450 40 H 0.0011 2.8346 2.1293 H 1 UNL1111111111 0.1324 41 H 4.5987 2.3652 -0.0165 H 1 UNL1111111111 0.1602 42 H 5.8714 1.7316 -1.0777 H 1 UNL1111111111 0.1560 43 H 5.5505 0.9725 0.4961 H 1 UNL1111111111 0.1620 44 H 2.8536 2.0800 -1.9280 H 1 UNL1111111111 0.1620 45 H 4.0193 1.3432 -3.0454 H 1 UNL1111111111 0.1541 46 H 2.5420 0.4795 -2.5797 H 1 UNL1111111111 0.1767 47 H 0.0481 3.1235 -0.9652 H 1 UNL1111111111 0.1697 48 H -0.3354 4.4921 0.0949 H 1 UNL1111111111 0.1549 49 H -1.3887 3.0691 0.0629 H 1 UNL1111111111 0.1645 50 H 2.4617 3.0249 0.2543 H 1 UNL1111111111 0.1646 51 H 1.9330 4.4023 1.2423 H 1 UNL1111111111 0.1500 52 H 2.4786 2.9063 2.0169 H 1 UNL1111111111 0.1716 @BOND 1 1 17 1 2 1 19 1 3 2 19 1 4 2 38 1 5 3 16 1 6 3 17 1 7 4 13 1 8 4 34 1 9 5 14 1 10 5 35 1 11 6 15 1 12 6 36 1 13 7 18 1 14 7 37 1 15 8 18 2 16 9 21 1 17 9 23 1 18 10 22 1 19 10 24 1 20 11 21 2 21 12 22 2 22 13 14 1 23 13 15 1 24 13 29 1 25 14 16 1 26 14 30 1 27 15 17 1 28 15 31 1 29 16 18 1 30 16 32 1 31 17 33 1 32 19 20 2 33 20 21 1 34 20 22 1 35 23 25 1 36 23 26 1 37 23 39 1 38 24 27 1 39 24 28 1 40 24 40 1 41 25 41 1 42 25 42 1 43 25 43 1 44 26 44 1 45 26 45 1 46 26 46 1 47 27 47 1 48 27 48 1 49 27 49 1 50 28 50 1 51 28 51 1 52 28 52 1