@MOLECULE pentaric acid, 3-carboxy-2,3-dideoxy-, magnesium salt (1:1) 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7875 -1.3855 -0.0960 C.2 1 UNL1111 0.5722 2 O -2.7236 -0.8334 -0.6585 O.2 1 UNL1111 -0.5583 3 O -1.5294 -2.6829 -0.2829 O.3 1 UNL1111 -0.5238 4 C -0.8257 -0.6575 0.8822 C.3 1 UNL1111 0.2311 5 O -1.5027 0.3900 1.3601 O.3 1 UNL1111 -0.7842 6 C 0.4212 -0.2031 0.0398 C.3 1 UNL1111 -0.2552 7 C 1.7161 -0.5474 0.7738 C.3 1 UNL1111 -0.3418 8 C 2.8897 -0.4326 -0.1492 C.2 1 UNL1111 0.6532 9 O 2.8963 -0.3408 -1.3480 O.2 1 UNL1111 -0.5112 10 O 4.0473 -0.4757 0.5581 O.3 1 UNL1111 -0.5574 11 C 0.3317 1.2893 -0.1613 C.2 1 UNL1111 0.6630 12 O 1.0880 2.1430 0.2042 O.2 1 UNL1111 -0.4802 13 O -0.7618 1.6268 -0.9477 O.3 1 UNL1111 -0.5760 14 MG -2.5728 1.2530 0.0325 Mg 1 UNL1111 0.6706 15 H -2.1575 -3.1481 -0.8961 H 1 UNL1111 0.3584 16 H -0.5420 -1.3254 1.7260 H 1 UNL1111 0.1487 17 H 0.4191 -0.6989 -0.9679 H 1 UNL1111 0.1945 18 H 1.6816 -1.5779 1.1947 H 1 UNL1111 0.1899 19 H 1.8578 0.1207 1.6602 H 1 UNL1111 0.2102 20 H 4.8569 -0.3766 -0.0018 H 1 UNL1111 0.3575 21 H -0.8267 2.6182 -1.1683 H 1 UNL1111 0.3389 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 15 1 5 4 5 1 6 4 6 1 7 4 16 1 8 5 14 1 9 6 7 1 10 6 11 1 11 6 17 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 2 16 8 10 1 17 10 20 1 18 11 12 2 19 11 13 1 20 13 21 1