@MOLECULE 4-methyl-2-oxo-2h-chromen-7-yl 2-acetamido-2-deoxy-beta-d-altropyranoside 48 50 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -1.2952 0.6882 0.6615 O.3 1 UNL1 -0.4761 2 O -0.4960 -1.1280 -0.3689 O.3 1 UNL1 -0.3597 3 O -3.1754 1.4722 -2.0167 O.3 1 UNL1 -0.5558 4 O -4.1639 2.7808 0.1679 O.3 1 UNL1 -0.5508 5 O -0.5811 3.0518 2.1640 O.3 1 UNL1 -0.5287 6 O -4.4951 -2.5680 -1.2253 O.2 1 UNL1 -0.5237 7 O 3.6761 0.9922 -1.0607 O.2 1 UNL1 -0.3700 8 O 5.5399 2.0475 -1.4434 O.2 1 UNL1 -0.4095 9 N -3.1289 -1.4377 0.1700 N.am 1 UNL1 -0.6196 10 C -2.7080 -0.5241 -0.8872 C.3 1 UNL1 0.0092 11 C -3.6485 0.7111 -0.9253 C.3 1 UNL1 0.0743 12 C -3.5343 1.5317 0.3784 C.3 1 UNL1 0.0310 13 C -2.0580 1.8870 0.6557 C.3 1 UNL1 0.0661 14 C -1.2887 0.0210 -0.5919 C.3 1 UNL1 0.2944 15 C -1.8502 2.4496 2.0675 C.3 1 UNL1 -0.0222 16 C -3.9805 -2.4909 -0.1306 C.2 1 UNL1 0.6111 17 C 0.8314 -0.9506 -0.1329 C.ar 1 UNL1 0.3491 18 C 1.5943 0.0619 -0.6903 C.ar 1 UNL1 -0.3829 19 C 1.4016 -1.9824 0.6461 C.ar 1 UNL1 -0.3067 20 C -4.2345 -3.4565 0.9910 C.3 1 UNL1 -0.5284 21 C 2.9795 0.0099 -0.4670 C.ar 1 UNL1 0.3612 22 C 3.5908 -0.9914 0.3080 C.ar 1 UNL1 -0.2790 23 C 2.7637 -1.9889 0.8600 C.ar 1 UNL1 -0.0025 24 C 5.0228 -0.9331 0.4871 C.ar 1 UNL1 0.2230 25 C 5.7159 0.0790 -0.0872 C.ar 1 UNL1 -0.4229 26 C 5.7061 -1.9764 1.2971 C.3 1 UNL1 -0.4726 27 C 5.0738 1.0963 -0.8831 C.ar 1 UNL1 0.6072 28 H -2.7316 -1.0363 -1.8907 H 1 UNL1 0.1991 29 H -4.6956 0.4094 -1.1428 H 1 UNL1 0.1491 30 H -4.0018 1.0023 1.2328 H 1 UNL1 0.1370 31 H -1.6585 2.5839 -0.1176 H 1 UNL1 0.1641 32 H -0.8847 0.6722 -1.3938 H 1 UNL1 0.1552 33 H -1.9446 1.6690 2.8431 H 1 UNL1 0.1273 34 H -2.5517 3.2834 2.2721 H 1 UNL1 0.1614 35 H -2.6052 -1.3895 1.0321 H 1 UNL1 0.3265 36 H -3.4668 2.4096 -1.9218 H 1 UNL1 0.3427 37 H -5.1378 2.6931 0.2155 H 1 UNL1 0.3255 38 H 0.1185 2.4117 1.9069 H 1 UNL1 0.3237 39 H 1.1775 0.8655 -1.2904 H 1 UNL1 0.1995 40 H 0.7558 -2.7523 1.0590 H 1 UNL1 0.1764 41 H -5.0277 -4.1672 0.7041 H 1 UNL1 0.1886 42 H -3.3385 -4.0492 1.2221 H 1 UNL1 0.1767 43 H -4.5609 -2.9561 1.9110 H 1 UNL1 0.1714 44 H 3.2103 -2.7791 1.4666 H 1 UNL1 0.1538 45 H 6.7953 0.1853 0.0143 H 1 UNL1 0.1950 46 H 6.7947 -1.8263 1.3554 H 1 UNL1 0.1682 47 H 5.5469 -2.9816 0.8751 H 1 UNL1 0.1717 48 H 5.3324 -1.9911 2.3333 H 1 UNL1 0.1715 @BOND 1 3 36 1 2 3 11 1 3 28 10 1 4 8 27 2 5 32 14 1 6 39 18 1 7 6 16 2 8 29 11 1 9 7 27 ar 10 7 21 ar 11 11 10 1 12 11 12 1 13 10 14 1 14 10 9 1 15 27 25 ar 16 18 21 ar 17 18 17 ar 18 14 2 1 19 14 1 1 20 21 22 ar 21 2 17 1 22 17 19 ar 23 16 9 am 24 16 20 1 25 31 13 1 26 25 45 1 27 25 24 ar 28 4 37 1 29 4 12 1 30 9 35 1 31 22 24 ar 32 22 23 ar 33 12 13 1 34 12 30 1 35 24 26 1 36 19 23 ar 37 19 40 1 38 13 1 1 39 13 15 1 40 41 20 1 41 23 44 1 42 47 26 1 43 20 42 1 44 20 43 1 45 26 46 1 46 26 48 1 47 38 5 1 48 15 5 1 49 15 34 1 50 15 33 1