@MOLECULE (e)-n-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridiniumyl}methylene)aspartic acid 24 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 N 1.7999 0.9102 -0.8709 N.pl3 1 UNL1 -0.3550 2 C 3.8058 1.1646 -0.4823 C.2 1 UNL1 -0.6002 3 C 2.9550 0.2773 -1.4023 C.3 1 UNL1 0.5003 4 C 5.0895 1.2990 -0.2821 C.1 1 UNL1 0.5784 5 O 6.2297 1.3952 -0.1234 O.2 1 UNL1 -0.2174 6 C -0.7231 0.8402 -1.1670 C.1 1 UNL1 -0.3251 7 C -2.0854 0.6911 -1.4045 C.3 1 UNL1 0.3394 8 C 0.4951 0.8794 -1.0339 C.1 1 UNL1 0.1797 9 C 2.5685 1.7781 0.0133 C.2 1 UNL1 -0.1402 10 C 2.2450 2.7115 0.8846 C.1 1 UNL1 0.4097 11 O 2.0020 3.5540 1.6390 O.2 1 UNL1 -0.1493 12 P -3.3783 2.5082 0.0435 P.3 1 UNL1 0.3263 13 O -2.3251 3.4889 0.1403 O.2 1 UNL1 -0.2335 14 O -4.6871 2.4004 0.6386 O.2 1 UNL1 -0.1714 15 O -3.0993 1.2843 -0.9532 O.3 1 UNL1 -0.1417 16 N 2.7290 -1.5539 1.4612 N.2 1 UNL1 -0.1025 17 C -1.2873 -3.4549 0.0485 C.3 2 UNL2 0.3788 18 C -2.3439 -2.7739 0.2099 C.1 2 UNL2 -0.8173 19 C -3.4395 -2.1057 0.3941 C.1 2 UNL2 0.6705 20 O -4.4231 -1.5346 0.5804 O.3 2 UNL2 -0.2101 21 O 1.8950 -1.8626 0.7580 O.2 1 UNL1 0.1025 22 C 0.5155 -5.0548 -0.0406 C.1 2 UNL2 0.6952 23 O 1.3657 -4.2655 0.1140 O.2 2 UNL2 -0.3704 24 O -0.2344 -5.9389 -0.1950 O.2 2 UNL2 -0.3466 @BOND 1 7 6 1 2 7 15 1 3 3 1 1 4 3 2 1 5 6 8 3 6 8 1 1 7 15 12 1 8 1 9 1 9 2 4 2 10 2 9 1 11 4 5 2 12 24 22 2 13 22 23 2 14 9 10 2 15 12 13 2 16 12 14 2 17 17 18 1 18 18 19 3 19 19 20 1 20 21 16 2 21 10 11 2