@MOLECULE (3r,4s,5r)-5-[(carboxymethyl)(phosphonomethyl)amino]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid 42 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.1400 -0.8166 0.0700 C.3 1 UNL1 0.0145 2 C 0.3764 -0.5714 1.5144 C.3 1 UNL1 0.1045 3 C 1.8561 -0.0954 1.3754 C.3 1 UNL1 0.1072 4 C -2.1657 -0.7428 -1.3295 C.3 1 UNL1 -0.0663 5 C -2.2743 -1.8012 0.8900 C.3 1 UNL1 -0.1688 6 H -0.6464 1.1149 1.6599 H 1 UNL1 0.3495 7 O -2.0022 1.8500 -2.5951 O.2 1 UNL1 -0.3075 8 O 4.1002 -3.0190 -0.9844 O.2 1 UNL1 -0.4945 9 O 2.9487 3.0879 1.5780 O.2 1 UNL1 -0.1952 10 O -3.6373 0.1103 1.7056 O.2 1 UNL1 -0.5027 11 C 0.5751 -2.0825 -0.4602 C.3 1 UNL1 -0.3193 12 O -0.3772 0.3532 2.2300 O.3 1 UNL1 -0.5324 13 O -4.2330 0.6574 -2.0711 O.3 1 UNL1 -0.4367 14 O -2.8660 1.8021 -0.2473 O.3 1 UNL1 -0.3457 15 O 2.1560 -3.7364 -1.7914 O.3 1 UNL1 -0.5688 16 O 1.9085 2.9697 -0.8206 O.3 1 UNL1 -0.3195 17 O 4.0390 1.7810 -0.2750 O.3 1 UNL1 -0.3155 18 O -3.7604 -1.8746 2.6910 O.3 1 UNL1 -0.5762 19 C 2.8993 -2.9274 -0.9875 C.2 1 UNL1 0.6240 20 C -3.2585 -1.0317 1.7513 C.2 1 UNL1 0.6609 21 O 1.7294 1.0219 0.5029 O.3 1 UNL1 -0.4069 22 C 2.0497 -1.9959 -0.2243 C.2 1 UNL1 -0.1208 23 H -4.7053 1.4888 -2.4137 H 1 UNL1 0.3321 24 H -3.1446 1.1490 0.5062 H 1 UNL1 0.3532 25 H 2.7046 -4.3437 -2.3471 H 1 UNL1 0.3593 26 H 0.9232 2.6595 -0.8008 H 1 UNL1 0.3381 27 H 3.8290 1.3358 -1.1747 H 1 UNL1 0.3115 28 H -4.4086 -1.4498 3.3077 H 1 UNL1 0.3642 29 C 2.6420 -1.1448 0.6274 C.2 1 UNL1 -0.1154 30 N -1.6057 -0.8193 0.0325 N.3 1 UNL1 -0.4192 31 P -2.7324 1.0304 -1.6268 P.3 1 UNL1 0.2387 32 P 2.6985 2.3024 0.3929 P.3 1 UNL1 0.3696 33 H 0.1820 0.0558 -0.5776 H 1 UNL1 0.1915 34 H 0.3291 -1.4811 2.1522 H 1 UNL1 0.1351 35 H 2.2820 0.1437 2.3757 H 1 UNL1 0.1555 36 H 0.1734 -2.9986 0.0185 H 1 UNL1 0.1577 37 H 0.3596 -2.2084 -1.5440 H 1 UNL1 0.1718 38 H 3.7261 -1.1343 0.7800 H 1 UNL1 0.1814 39 H -1.4181 -1.0134 -2.1296 H 1 UNL1 0.1710 40 H -3.0508 -1.4284 -1.4723 H 1 UNL1 0.1773 41 H -1.5572 -2.3314 1.5633 H 1 UNL1 0.1802 42 H -2.8202 -2.6017 0.3393 H 1 UNL1 0.1624 @BOND 1 7 31 2 2 23 13 1 3 25 15 1 4 39 4 1 5 13 31 1 6 15 19 1 7 31 4 1 8 31 14 1 9 37 11 1 10 40 4 1 11 4 30 1 12 27 17 1 13 19 8 2 14 19 22 1 15 16 26 1 16 16 32 1 17 33 1 1 18 11 22 1 19 11 36 1 20 11 1 1 21 17 32 1 22 14 24 1 23 22 29 2 24 30 1 1 25 30 5 1 26 1 2 1 27 42 5 1 28 32 21 1 29 32 9 2 30 21 3 1 31 29 38 1 32 29 3 1 33 5 41 1 34 5 20 1 35 3 2 1 36 3 35 1 37 2 34 1 38 2 12 1 39 6 12 1 40 10 20 2 41 20 18 1 42 18 28 1