@MOLECULE phenyl alpha-l-idopyranosiduronic acid 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5428 0.4061 -0.8587 O.3 1 UNL1111111111 -0.3958 2 O 0.9175 -1.2223 -0.0729 O.3 1 UNL1111111111 -0.4625 3 O -0.9516 -1.8931 1.7682 O.3 1 UNL1111111111 -0.5437 4 O -3.2997 -0.0055 -0.1361 O.3 1 UNL1111111111 -0.5685 5 O -2.1654 -1.9091 -1.6717 O.3 1 UNL1111111111 -0.5242 6 O -2.6497 2.5014 0.5721 O.3 1 UNL1111111111 -0.5965 7 O -0.6002 3.1087 -0.0544 O.2 1 UNL1111111111 -0.4378 8 C -1.8432 -1.6258 0.7188 C.3 1 UNL1111111111 0.0807 9 C -2.2485 -0.1308 0.7973 C.3 1 UNL1111111111 0.0809 10 C -1.2132 -1.9512 -0.6493 C.3 1 UNL1111111111 0.0449 11 C -1.0467 0.7528 0.4226 C.3 1 UNL1111111111 -0.0212 12 C -0.1116 -0.9153 -0.9968 C.3 1 UNL1111111111 0.2799 13 C -1.3495 2.2320 0.2625 C.2 1 UNL1111111111 0.6173 14 C 2.0938 -0.5266 -0.1003 C.ar 1 UNL1111111111 0.2637 15 C 2.3349 0.5948 -0.8877 C.ar 1 UNL1111111111 -0.2660 16 C 3.0522 -1.0501 0.7761 C.ar 1 UNL1111111111 -0.2468 17 C 3.5829 1.2090 -0.7921 C.ar 1 UNL1111111111 -0.0767 18 C 4.2876 -0.4172 0.8528 C.ar 1 UNL1111111111 -0.0888 19 C 4.5551 0.7085 0.0717 C.ar 1 UNL1111111111 -0.2091 20 H -2.7221 -2.2797 0.9261 H 1 UNL1111111111 0.1733 21 H -2.6352 0.1286 1.8092 H 1 UNL1111111111 0.1546 22 H -0.8099 -2.9897 -0.6826 H 1 UNL1111111111 0.1729 23 H -0.2266 0.6396 1.1812 H 1 UNL1111111111 0.1785 24 H 0.2421 -0.9475 -2.0497 H 1 UNL1111111111 0.1648 25 H -0.0252 -1.6972 1.4957 H 1 UNL1111111111 0.3392 26 H -3.5755 0.9377 -0.2029 H 1 UNL1111111111 0.3514 27 H -2.7511 -1.1161 -1.5405 H 1 UNL1111111111 0.3524 28 H -2.8910 3.4580 0.5041 H 1 UNL1111111111 0.3698 29 H 1.5761 1.0057 -1.5506 H 1 UNL1111111111 0.1837 30 H 2.8284 -1.9307 1.3712 H 1 UNL1111111111 0.1695 31 H 3.7929 2.0920 -1.3961 H 1 UNL1111111111 0.1537 32 H 5.0520 -0.8040 1.5268 H 1 UNL1111111111 0.1513 33 H 5.5243 1.1964 0.1395 H 1 UNL1111111111 0.1551 @BOND 1 1 11 1 2 1 12 1 3 2 12 1 4 2 14 1 5 3 8 1 6 3 25 1 7 4 9 1 8 4 26 1 9 5 10 1 10 5 27 1 11 6 13 1 12 6 28 1 13 7 13 2 14 8 9 1 15 8 10 1 16 8 20 1 17 9 11 1 18 9 21 1 19 10 12 1 20 10 22 1 21 11 13 1 22 11 23 1 23 12 24 1 24 14 15 ar 25 14 16 ar 26 15 17 ar 27 15 29 1 28 16 18 ar 29 16 30 1 30 17 19 ar 31 17 31 1 32 18 19 ar 33 18 32 1 34 19 33 1