@MOLECULE 4-methyl-2-oxo-2h-chromen-7-yl alpha-l-idopyranoside 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.3644 1.4836 0.8270 O.3 1 UNL111111 -0.3689 2 C 4.7345 1.1630 0.9609 C.2 1 UNL111111 0.6062 3 O 5.3388 1.9784 1.5977 O.2 1 UNL111111 -0.4063 4 C 5.1922 -0.0544 0.3357 C.2 1 UNL111111 -0.4200 5 C 4.3594 -0.8648 -0.3595 C.2 1 UNL111111 0.2222 6 C 4.8526 -2.1163 -0.9943 C.3 1 UNL111111 -0.4726 7 C 2.9655 -0.5058 -0.4858 C.ar 1 UNL111111 -0.2775 8 C 2.0118 -1.2642 -1.1841 C.ar 1 UNL111111 0.0086 9 C 0.6922 -0.8574 -1.2691 C.ar 1 UNL111111 -0.3544 10 C 0.3093 0.3392 -0.6384 C.ar 1 UNL111111 0.3588 11 C 1.2096 1.1262 0.0734 C.ar 1 UNL111111 -0.3573 12 C 2.5365 0.6850 0.1352 C.ar 1 UNL111111 0.3586 13 C -1.9757 0.1767 -1.3650 C.3 1 UNL111111 0.2751 14 O -0.9477 0.8471 -0.6457 O.3 1 UNL111111 -0.4216 15 C -3.1937 1.1105 -1.1704 C.3 1 UNL111111 0.0312 16 O -2.9130 2.4091 -1.6128 O.3 1 UNL111111 -0.5285 17 C -3.6079 1.1277 0.3100 C.3 1 UNL111111 0.0469 18 O -4.8824 1.7200 0.4466 O.3 1 UNL111111 -0.5626 19 C -3.7959 -0.3135 0.8253 C.3 1 UNL111111 0.0754 20 O -3.9227 -0.3096 2.2294 O.3 1 UNL111111 -0.5424 21 C -2.5222 -1.1351 0.5523 C.3 1 UNL111111 0.0431 22 O -2.2165 -1.0876 -0.8431 O.3 1 UNL111111 -0.4474 23 C -2.7344 -2.6282 0.8223 C.3 1 UNL111111 -0.0193 24 O -1.4943 -3.2964 0.8787 O.3 1 UNL111111 -0.5320 25 H 6.2523 -0.2702 0.4657 H 1 UNL111111 0.1958 26 H 5.9299 -2.2785 -0.8383 H 1 UNL111111 0.1684 27 H 4.3374 -3.0020 -0.5882 H 1 UNL111111 0.1741 28 H 4.6883 -2.1093 -2.0833 H 1 UNL111111 0.1704 29 H 2.3174 -2.1947 -1.6681 H 1 UNL111111 0.1542 30 H -0.0339 -1.4615 -1.8043 H 1 UNL111111 0.1787 31 H 0.9058 2.0469 0.5661 H 1 UNL111111 0.2042 32 H -1.6832 -0.0010 -2.4199 H 1 UNL111111 0.1561 33 H -4.0396 0.7944 -1.8276 H 1 UNL111111 0.1755 34 H -2.0700 2.7417 -1.2233 H 1 UNL111111 0.3352 35 H -2.8891 1.6996 0.9398 H 1 UNL111111 0.1559 36 H -4.9124 2.5716 -0.0447 H 1 UNL111111 0.3398 37 H -4.7089 -0.7765 0.3892 H 1 UNL111111 0.1470 38 H -4.6165 0.3382 2.4952 H 1 UNL111111 0.3398 39 H -1.6530 -0.7427 1.1300 H 1 UNL111111 0.1713 40 H -3.1665 -2.7908 1.8321 H 1 UNL111111 0.1708 41 H -3.3677 -3.1054 0.0530 H 1 UNL111111 0.1306 42 H -0.9705 -3.1006 0.0735 H 1 UNL111111 0.3169 @BOND 1 32 13 1 2 28 6 1 3 33 15 1 4 30 9 1 5 29 8 1 6 16 34 1 7 16 15 1 8 13 15 1 9 13 22 1 10 13 14 1 11 9 8 ar 12 9 10 ar 13 8 7 ar 14 15 17 1 15 6 26 1 16 6 27 1 17 6 5 1 18 22 21 1 19 14 10 1 20 10 11 ar 21 7 5 1 22 7 12 ar 23 5 4 2 24 36 18 1 25 41 23 1 26 11 12 ar 27 11 31 1 28 42 24 1 29 12 1 1 30 17 18 1 31 17 19 1 32 17 35 1 33 4 25 1 34 4 2 1 35 37 19 1 36 21 23 1 37 21 19 1 38 21 39 1 39 23 24 1 40 23 40 1 41 19 20 1 42 1 2 1 43 2 3 2 44 20 38 1