@MOLECULE propanoyl 2,2-dimethylbutanoate 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.1541 0.1083 0.2428 C.3 1 UNL11111111 -0.4304 2 C 2.7660 0.7309 0.1249 C.3 1 UNL11111111 -0.2684 3 C 1.6361 -0.3131 -0.0115 C.3 1 UNL11111111 0.0386 4 C 1.8359 -1.2207 -1.2286 C.3 1 UNL11111111 -0.4526 5 C 1.4871 -1.1379 1.2677 C.3 1 UNL11111111 -0.4493 6 C 0.3514 0.4706 -0.2585 C.2 1 UNL11111111 0.6078 7 O 0.2306 1.5939 -0.6452 O.2 1 UNL11111111 -0.4411 8 O -0.7403 -0.3459 -0.0617 O.3 1 UNL11111111 -0.5556 9 C -2.0034 0.1504 0.1877 C.2 1 UNL11111111 0.6353 10 O -2.1802 1.2478 0.6216 O.2 1 UNL11111111 -0.4284 11 C -2.9926 -0.9419 -0.0884 C.3 1 UNL11111111 -0.3265 12 C -4.4007 -0.3644 -0.1572 C.3 1 UNL11111111 -0.4236 13 H 4.9170 0.8835 0.3875 H 1 UNL11111111 0.1446 14 H 4.2236 -0.5787 1.0932 H 1 UNL11111111 0.1424 15 H 4.4268 -0.4496 -0.6600 H 1 UNL11111111 0.1430 16 H 2.5662 1.3717 1.0079 H 1 UNL11111111 0.1496 17 H 2.7416 1.4211 -0.7450 H 1 UNL11111111 0.1582 18 H 2.7075 -1.8725 -1.0951 H 1 UNL11111111 0.1565 19 H 0.9673 -1.8719 -1.3916 H 1 UNL11111111 0.1573 20 H 1.9972 -0.6411 -2.1458 H 1 UNL11111111 0.1555 21 H 1.2816 -0.5031 2.1379 H 1 UNL11111111 0.1535 22 H 0.6650 -1.8613 1.1882 H 1 UNL11111111 0.1598 23 H 2.3998 -1.7056 1.4826 H 1 UNL11111111 0.1529 24 H -2.7325 -1.4698 -1.0312 H 1 UNL11111111 0.1765 25 H -2.9169 -1.7137 0.7087 H 1 UNL11111111 0.1753 26 H -4.5044 0.3533 -0.9824 H 1 UNL11111111 0.1580 27 H -5.1487 -1.1513 -0.3059 H 1 UNL11111111 0.1482 28 H -4.6622 0.1751 0.7647 H 1 UNL11111111 0.1627 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 5 23 1 23 11 24 1 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1