@MOLECULE (2s)-2-[({2-methyl-3-oxido-5-[(phosphonatooxy)methyl]-4-pyridiniumyl}methyl)ammonio]propanoate 36 37 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 P 2.7580 1.3396 -0.3155 P.3 0 UNK0 0.4200 2 O -2.4717 -1.9811 -0.2875 O.3 0 UNK0 -0.4743 3 O 1.7937 0.7918 0.8012 O.3 0 UNK0 -0.3492 4 O -3.4720 0.4646 -0.2323 O.co2 1 ALA1 -0.8249 5 OXT -4.4027 2.4539 0.2386 O.co2 1 ALA1 -0.5760 6 O 1.9920 2.3677 -0.9704 O.2 0 UNK0 -0.2291 7 O 3.7212 0.2766 -0.9449 O.3 0 UNK0 -0.0507 8 O 4.2652 1.3480 0.1060 O.3 0 UNK0 -0.0448 9 N -1.0436 1.1402 -0.0258 N.4 1 ALA1 -0.1626 10 N 0.6978 -3.5871 -0.2059 N.ar 0 UNK0 -0.3419 11 C -1.0054 0.1397 1.1207 C.3 0 UNK0 -0.1438 12 CA -2.0145 2.2656 0.2646 C.3 1 ALA1 -0.1857 13 C -0.3942 -1.1333 0.6416 C.ar 0 UNK0 -0.2056 14 C 0.9691 -1.4287 0.8398 C.ar 0 UNK0 -0.0802 15 C -1.1817 -2.0900 -0.0013 C.ar 0 UNK0 0.2320 16 CB -1.7959 3.3887 -0.7234 C.3 1 ALA1 -0.4672 17 C 1.8949 -0.4587 1.5081 C.3 0 UNK0 -0.0030 18 C -0.5936 -3.3405 -0.4015 C.ar 0 UNK0 0.1481 19 C -3.4980 1.6701 0.0716 C.2 1 ALA1 0.7368 20 C 1.4709 -2.6465 0.3919 C.ar 0 UNK0 -0.0314 21 C -1.4446 -4.3784 -1.0400 C.3 0 UNK0 -0.4329 22 H1 -1.3730 0.6423 -0.8870 H 1 ALA1 0.3050 23 H2 -0.0894 1.5029 -0.2046 H 1 ALA1 0.3035 24 H -2.0538 -0.0336 1.4902 H 0 UNK0 0.2054 25 H -0.4440 0.5911 1.9702 H 0 UNK0 0.1722 26 HA -1.9038 2.6070 1.3131 H 1 ALA1 0.1613 27 HB1 -1.9035 3.0646 -1.7673 H 1 ALA1 0.1607 28 HB2 -2.5713 4.1650 -0.5731 H 1 ALA1 0.1940 29 HB3 -0.8211 3.8783 -0.6120 H 1 ALA1 0.1529 30 H 1.5379 -0.1600 2.5223 H 0 UNK0 0.1480 31 H 2.9242 -0.8543 1.6224 H 0 UNK0 0.1434 32 H 2.5258 -2.9187 0.5000 H 0 UNK0 0.1747 33 H -2.0810 -3.9458 -1.8310 H 0 UNK0 0.1801 34 H -0.8495 -5.1907 -1.4852 H 0 UNK0 0.1735 35 H -2.1282 -4.8321 -0.3023 H 0 UNK0 0.1759 36 H -2.8689 -1.0242 -0.2167 H 0 UNK0 0.4156 @BOND 1 33 21 1 2 27 16 1 3 34 21 1 4 21 18 1 5 21 35 1 6 6 1 2 7 7 1 1 8 7 8 1 9 22 9 1 10 16 29 1 11 16 28 1 12 16 12 1 13 18 10 ar 14 18 15 ar 15 1 8 1 16 1 3 1 17 2 36 1 18 2 15 1 19 4 19 ar 20 10 20 ar 21 23 9 1 22 9 12 1 23 9 11 1 24 15 13 ar 25 19 5 ar 26 19 12 1 27 12 26 1 28 20 32 1 29 20 14 ar 30 13 14 ar 31 13 11 1 32 3 17 1 33 14 17 1 34 11 24 1 35 11 25 1 36 17 31 1 37 17 30 1