@MOLECULE 4-nitrophenyl 1-thio-beta-d-glucopyranoside 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.6663 -1.0812 -0.9356 C.ar 1 UNL111 -0.1714 2 C 2.9024 -0.4943 -1.1842 C.ar 1 UNL111 -0.0861 3 C 3.7163 -0.1480 -0.1027 C.ar 1 UNL111 -0.0806 4 C 3.3218 -0.3907 1.2154 C.ar 1 UNL111 -0.0874 5 C 2.0798 -0.9723 1.4541 C.ar 1 UNL111 -0.1577 6 C 1.2544 -1.3039 0.3791 C.ar 1 UNL111 -0.0319 7 N 5.0014 0.4875 -0.3571 N.pl3 1 UNL111 0.6232 8 O 5.3489 0.6380 -1.5170 O.2 1 UNL111 -0.3942 9 O 5.6644 0.8454 0.6023 O.2 1 UNL111 -0.3942 10 S -0.3266 -2.0441 0.7196 S.3 1 UNL111 0.0637 11 C -1.4240 -0.9008 -0.2318 C.3 1 UNL111 0.0206 12 C -2.8993 -1.2962 -0.0720 C.3 1 UNL111 0.0855 13 C -3.8118 -0.1150 -0.4744 C.3 1 UNL111 0.0382 14 C -3.3641 1.1956 0.1939 C.3 1 UNL111 0.0425 15 C -1.8717 1.4356 -0.0858 C.3 1 UNL111 -0.0105 16 C -1.3236 2.6227 0.7180 C.3 1 UNL111 -0.0145 17 O -3.0884 -2.3420 -1.0015 O.3 1 UNL111 -0.5451 18 O -5.0874 -0.4910 0.0010 O.3 1 UNL111 -0.5593 19 O -4.1559 2.2547 -0.2772 O.3 1 UNL111 -0.5377 20 O -1.1444 0.3214 0.4101 O.3 1 UNL111 -0.4006 21 O -0.2105 3.1661 0.0503 O.3 1 UNL111 -0.5330 22 H 1.0377 -1.3679 -1.7821 H 1 UNL111 0.1718 23 H 3.2343 -0.3055 -2.2108 H 1 UNL111 0.1900 24 H 3.9787 -0.1163 2.0480 H 1 UNL111 0.1898 25 H 1.7629 -1.1500 2.4850 H 1 UNL111 0.1773 26 H -1.1391 -0.8525 -1.3056 H 1 UNL111 0.1548 27 H -3.1624 -1.6557 0.9496 H 1 UNL111 0.1604 28 H -3.8799 -0.0187 -1.5813 H 1 UNL111 0.1432 29 H -3.5891 1.1877 1.2875 H 1 UNL111 0.1750 30 H -1.6631 1.5670 -1.1701 H 1 UNL111 0.1451 31 H -1.0512 2.3298 1.7485 H 1 UNL111 0.1374 32 H -2.0464 3.4640 0.7419 H 1 UNL111 0.1663 33 H -4.0263 -2.6411 -0.9737 H 1 UNL111 0.3392 34 H -5.6851 0.2906 0.0185 H 1 UNL111 0.3403 35 H -3.9450 2.4857 -1.2066 H 1 UNL111 0.3208 36 H 0.5564 2.5590 0.1015 H 1 UNL111 0.3193 @BOND 1 23 2 1 2 22 1 1 3 28 13 1 4 8 7 2 5 26 11 1 6 35 19 1 7 2 1 ar 8 2 3 ar 9 30 15 1 10 17 33 1 11 17 12 1 12 1 6 ar 13 13 12 1 14 13 18 1 15 13 14 1 16 7 3 1 17 7 9 2 18 19 14 1 19 11 12 1 20 11 20 1 21 11 10 1 22 3 4 ar 23 15 14 1 24 15 20 1 25 15 16 1 26 12 27 1 27 18 34 1 28 21 36 1 29 21 16 1 30 14 29 1 31 6 10 1 32 6 5 ar 33 16 32 1 34 16 31 1 35 4 5 ar 36 4 24 1 37 5 25 1