@MOLECULE (3r,4s,5r)-5-[(1s)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6090 -2.3700 0.1352 C.2 1 UNL1111 -0.1243 2 C 2.4773 -1.4958 0.6634 C.2 1 UNL1111 -0.0983 3 C 2.0849 -0.0934 1.0555 C.3 1 UNL1111 0.1003 4 C 0.5454 0.0357 1.2123 C.3 1 UNL1111 0.0985 5 C -0.1442 -0.5959 -0.0141 C.3 1 UNL1111 0.0473 6 C 0.1631 -2.0942 -0.0972 C.3 1 UNL1111 -0.3051 7 C 2.1008 -3.7090 -0.2342 C.2 1 UNL1111 0.6292 8 O 2.4183 0.6802 -0.1007 O.3 1 UNL1111 -0.3650 9 O 0.2047 1.3881 1.3618 O.3 1 UNL1111 -0.5916 10 O -1.5240 -0.4565 0.3191 O.3 1 UNL1111 -0.3812 11 O 3.1793 -4.1956 -0.0075 O.2 1 UNL1111 -0.4958 12 O 1.1601 -4.4252 -0.9105 O.3 1 UNL1111 -0.5674 13 P 3.4371 1.9345 -0.0249 P.3 1 UNL1111 0.3452 14 O 4.5856 1.8615 0.8536 O.2 1 UNL1111 -0.2106 15 O 3.8374 2.0180 -1.5573 O.3 1 UNL1111 -0.2583 16 O 2.4463 3.1593 0.1947 O.3 1 UNL1111 -0.3709 17 C -2.4304 -0.0606 -0.6695 C.3 1 UNL1111 0.2369 18 C -2.5649 -1.0633 -1.8111 C.3 1 UNL1111 -0.4572 19 C -2.0643 1.3226 -1.2275 C.2 1 UNL1111 0.6154 20 O -1.2017 2.0715 -0.8269 O.2 1 UNL1111 -0.5556 21 O -2.8120 1.6424 -2.2976 O.3 1 UNL1111 -0.5090 22 P -3.8910 0.1501 0.5603 P.3 1 UNL1111 0.2906 23 O -3.9556 -1.3769 1.0258 O.3 1 UNL1111 -0.3777 24 O -5.1310 0.7520 0.0989 O.2 1 UNL1111 -0.2540 25 O -3.2893 0.9503 1.7986 O.3 1 UNL1111 -0.3482 26 H 3.5378 -1.7360 0.7969 H 1 UNL1111 0.1854 27 H 2.5789 0.2051 2.0151 H 1 UNL1111 0.1591 28 H 0.2060 -0.4393 2.1618 H 1 UNL1111 0.1467 29 H 0.1229 -0.0628 -0.9487 H 1 UNL1111 0.1486 30 H -0.4615 -2.6455 0.6447 H 1 UNL1111 0.1818 31 H -0.1660 -2.4974 -1.0799 H 1 UNL1111 0.1736 32 H -0.3007 1.7247 0.5801 H 1 UNL1111 0.3626 33 H 1.4724 -5.3270 -1.1718 H 1 UNL1111 0.3579 34 H 2.9860 2.1551 -2.1192 H 1 UNL1111 0.3033 35 H 1.5556 2.8022 0.5796 H 1 UNL1111 0.3457 36 H -2.7428 -2.0902 -1.4481 H 1 UNL1111 0.1813 37 H -3.3938 -0.8162 -2.4984 H 1 UNL1111 0.1855 38 H -1.6487 -1.0928 -2.4165 H 1 UNL1111 0.1533 39 H -2.6556 2.5667 -2.6305 H 1 UNL1111 0.3581 40 H -4.7281 -1.4823 1.6898 H 1 UNL1111 0.3275 41 H -2.2880 0.7265 1.9159 H 1 UNL1111 0.3361 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 26 1 6 3 4 1 7 3 8 1 8 3 27 1 9 4 5 1 10 4 9 1 11 4 28 1 12 5 6 1 13 5 10 1 14 5 29 1 15 6 30 1 16 6 31 1 17 7 11 2 18 7 12 1 19 8 13 1 20 9 32 1 21 10 17 1 22 12 33 1 23 13 14 2 24 13 15 1 25 13 16 1 26 15 34 1 27 16 35 1 28 17 18 1 29 17 19 1 30 17 22 1 31 18 36 1 32 18 37 1 33 18 38 1 34 19 20 2 35 19 21 1 36 21 39 1 37 22 23 1 38 22 24 2 39 22 25 1 40 23 40 1 41 25 41 1