@MOLECULE propanoyl (2S)-2-methylpentanoate 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7081 0.2115 0.1815 C.3 1 UNL11111111 -0.4241 2 C 3.3299 0.7955 0.4647 C.3 1 UNL11111111 -0.3270 3 C 2.2765 -0.2491 0.2491 C.2 1 UNL11111111 0.6374 4 O 2.3769 -1.4369 0.2030 O.2 1 UNL11111111 -0.4260 5 O 1.0515 0.3852 0.1898 O.3 1 UNL11111111 -0.5650 6 C -0.0587 -0.1805 -0.3983 C.2 1 UNL11111111 0.6241 7 O 0.0256 -1.0701 -1.1890 O.2 1 UNL11111111 -0.4336 8 C -1.2803 0.5744 0.0712 C.3 1 UNL11111111 -0.1582 9 H -1.1462 0.8695 1.1433 H 1 UNL11111111 0.1708 10 C -1.4040 1.8313 -0.7917 C.3 1 UNL11111111 -0.4378 11 C -2.5029 -0.3462 -0.0625 C.3 1 UNL11111111 -0.2750 12 C -3.7050 0.2054 0.7131 C.3 1 UNL11111111 -0.2452 13 C -4.9502 -0.6390 0.4435 C.3 1 UNL11111111 -0.4389 14 H 5.5016 0.9384 0.3895 H 1 UNL11111111 0.1486 15 H 4.9033 -0.6801 0.7950 H 1 UNL11111111 0.1632 16 H 4.8089 -0.0995 -0.8673 H 1 UNL11111111 0.1577 17 H 3.2627 1.1716 1.5092 H 1 UNL11111111 0.1764 18 H 3.1337 1.6818 -0.1768 H 1 UNL11111111 0.1764 19 H -2.2906 2.4148 -0.5148 H 1 UNL11111111 0.1542 20 H -0.5306 2.4859 -0.6745 H 1 UNL11111111 0.1554 21 H -1.4981 1.5872 -1.8579 H 1 UNL11111111 0.1571 22 H -2.7614 -0.4801 -1.1317 H 1 UNL11111111 0.1568 23 H -2.2574 -1.3639 0.3039 H 1 UNL11111111 0.1539 24 H -3.4847 0.2201 1.7976 H 1 UNL11111111 0.1343 25 H -3.8976 1.2573 0.4291 H 1 UNL11111111 0.1337 26 H -5.2215 -0.6271 -0.6186 H 1 UNL11111111 0.1445 27 H -4.7969 -1.6856 0.7321 H 1 UNL11111111 0.1471 28 H -5.8129 -0.2666 1.0066 H 1 UNL11111111 0.1394 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 10 19 1 19 10 20 1 20 10 21 1 21 11 22 1 22 11 23 1 23 12 24 1 24 12 25 1 25 13 26 1 26 13 27 1 27 13 28 1