@MOLECULE (2r,3r,5z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2399 1.3189 1.0392 O.3 1 UNL1111111111 -0.5425 2 O 1.7927 -1.7939 -0.6209 O.3 1 UNL1111111111 -0.5419 3 O 2.9321 -1.3203 1.2400 O.2 1 UNL1111111111 -0.5118 4 O -2.6234 -1.8735 0.5061 O.3 1 UNL1111111111 -0.5547 5 O -1.9567 -1.1939 -1.5054 O.2 1 UNL1111111111 -0.5037 6 C 0.5366 0.7248 -0.4698 C.3 1 UNL1111111111 -0.0931 7 C 2.0231 0.5208 -0.0989 C.3 1 UNL1111111111 0.2539 8 C -0.3378 0.4240 0.7665 C.3 1 UNL1111111111 -0.2754 9 C 0.2940 2.1546 -0.9534 C.3 1 UNL1111111111 -0.4427 10 C 3.0080 0.8957 -1.2018 C.3 1 UNL1111111111 -0.4973 11 C -1.7786 0.2984 0.3951 C.2 1 UNL1111111111 -0.1304 12 C 2.3065 -0.9365 0.2872 C.2 1 UNL1111111111 0.5664 13 C -2.7065 1.2183 0.6821 C.2 1 UNL1111111111 -0.0649 14 C -2.1035 -0.9407 -0.3383 C.2 1 UNL1111111111 0.6468 15 C -4.1422 1.0928 0.3211 C.3 1 UNL1111111111 -0.4628 16 H 0.2768 0.0071 -1.2927 H 1 UNL1111111111 0.1755 17 H 0.0035 -0.5055 1.2719 H 1 UNL1111111111 0.1598 18 H -0.1842 1.2224 1.5260 H 1 UNL1111111111 0.1743 19 H 0.6910 2.8893 -0.2408 H 1 UNL1111111111 0.1589 20 H -0.7786 2.3519 -1.0722 H 1 UNL1111111111 0.1501 21 H 0.7630 2.3397 -1.9254 H 1 UNL1111111111 0.1436 22 H 2.9932 1.9808 -1.3777 H 1 UNL1111111111 0.1740 23 H 2.7591 0.3991 -2.1491 H 1 UNL1111111111 0.1726 24 H 4.0404 0.6317 -0.9442 H 1 UNL1111111111 0.1577 25 H 3.0610 1.0565 1.5134 H 1 UNL1111111111 0.3341 26 H -2.4368 2.1402 1.2033 H 1 UNL1111111111 0.1547 27 H 1.9640 -2.7478 -0.4151 H 1 UNL1111111111 0.3564 28 H -4.4872 0.0470 0.3085 H 1 UNL1111111111 0.1681 29 H -4.3345 1.5063 -0.6823 H 1 UNL1111111111 0.1675 30 H -4.7944 1.6318 1.0226 H 1 UNL1111111111 0.1590 31 H -2.8278 -2.7336 0.0648 H 1 UNL1111111111 0.3477 @BOND 1 1 7 1 2 1 25 1 3 2 12 1 4 2 27 1 5 3 12 2 6 4 14 1 7 4 31 1 8 5 14 2 9 6 7 1 10 6 8 1 11 6 9 1 12 6 16 1 13 7 10 1 14 7 12 1 15 8 11 1 16 8 17 1 17 8 18 1 18 9 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 13 2 25 11 14 1 26 13 15 1 27 13 26 1 28 15 28 1 29 15 29 1 30 15 30 1