@MOLECULE (6s)-5-acetamido-6-[(1r,2r)-1-acetamido-2-hydroxypropyl]-3,5-dideoxy-alpha-l-threo-hex-2-ulopyranosonate 23 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0002 0.0184 -1.7791 O.3 1 UNL1 -0.2824 2 C -0.8738 0.1858 -0.7722 C.3 1 UNL1 0.0162 3 C -0.2756 0.9843 0.4551 C.3 1 UNL1 0.3944 4 C 2.1117 0.6573 1.1489 C.1 1 UNL1 0.6318 5 C 1.1572 0.6070 0.2250 C.2 1 UNL1 -0.5609 6 C 1.2929 0.1947 -1.1689 C.2 1 UNL1 0.6622 7 O 2.2406 -0.0204 -1.8641 O.2 1 UNL1 -0.4533 8 C 0.7097 -3.2536 -0.1103 C.1 1 UNL1 0.6592 9 O 0.1041 -3.9303 -0.8432 O.2 1 UNL1 -0.3162 10 O 1.3182 -2.5838 0.6301 O.2 1 UNL1 -0.3432 11 O 2.8604 0.6973 2.0191 O.2 1 UNL1 -0.1518 12 N -0.4897 2.3624 0.5608 N.1 1 UNL1 -0.5813 13 C -1.7453 -0.5119 0.0127 C.3 1 UNL1 0.2621 14 C -1.6076 0.0906 2.5369 C.1 1 UNL1 0.5336 15 C -1.2826 0.1401 1.2699 C.2 1 UNL1 -0.4688 16 O -1.8633 0.0340 3.6629 O.2 1 UNL1 -0.2018 17 N -2.7155 -1.4275 -0.1753 N.1 1 UNL1 -0.5274 18 C 4.5672 0.6782 -1.3071 C.2 2 UNL2 0.5406 19 O 4.1092 0.8951 -0.2783 O.2 2 UNL2 -0.5401 20 C -0.6946 3.5273 0.6045 C.1 1 UNL1 0.3489 21 C -3.5844 -2.2154 -0.3675 C.1 1 UNL1 0.3781 22 C -3.0443 2.0824 -2.7120 C.2 3 UNL3 0.4496 23 O -3.5089 1.6940 -1.7460 O.2 3 UNL3 -0.4496 @BOND 1 22 23 2 2 7 6 2 3 1 6 1 4 1 2 1 5 18 19 2 6 6 5 1 7 9 8 2 8 2 13 1 9 2 3 1 10 21 17 3 11 17 13 1 12 8 10 2 13 13 15 1 14 5 3 1 15 5 4 2 16 3 12 1 17 3 15 1 18 12 20 3 19 4 11 2 20 15 14 2 21 14 16 2