@MOLECULE propanoyl (2R)-2-methylpentanoate 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7079 0.2031 -0.1781 C.3 1 UNL11111111 -0.4241 2 C 3.3323 0.7914 -0.4659 C.3 1 UNL11111111 -0.3271 3 C 2.2757 -0.2497 -0.2504 C.2 1 UNL11111111 0.6377 4 O 2.3729 -1.4375 -0.2022 O.2 1 UNL11111111 -0.4262 5 O 1.0517 0.3869 -0.1953 O.3 1 UNL11111111 -0.5651 6 C -0.0578 -0.1731 0.3999 C.2 1 UNL11111111 0.6243 7 O 0.0285 -1.0546 1.1997 O.2 1 UNL11111111 -0.4340 8 C -1.2807 0.5762 -0.0748 C.3 1 UNL11111111 -0.1582 9 H -1.1454 0.8673 -1.1480 H 1 UNL11111111 0.1708 10 C -1.4098 1.8365 0.7824 C.3 1 UNL11111111 -0.4378 11 C -2.5000 -0.3484 0.0605 C.3 1 UNL11111111 -0.2751 12 C -3.7056 0.2000 -0.7117 C.3 1 UNL11111111 -0.2451 13 C -4.9474 -0.6488 -0.4394 C.3 1 UNL11111111 -0.4390 14 H 5.5045 0.9267 -0.3856 H 1 UNL11111111 0.1486 15 H 4.8049 -0.1062 0.8713 H 1 UNL11111111 0.1577 16 H 4.9013 -0.6904 -0.7893 H 1 UNL11111111 0.1632 17 H 3.1378 1.6798 0.1729 H 1 UNL11111111 0.1764 18 H 3.2690 1.1648 -1.5116 H 1 UNL11111111 0.1765 19 H -0.5368 2.4916 0.6662 H 1 UNL11111111 0.1554 20 H -2.2961 2.4176 0.4997 H 1 UNL11111111 0.1542 21 H -1.5079 1.5963 1.8492 H 1 UNL11111111 0.1572 22 H -2.2520 -1.3647 -0.3073 H 1 UNL11111111 0.1537 23 H -2.7563 -0.4844 1.1304 H 1 UNL11111111 0.1570 24 H -3.9008 1.2507 -0.4258 H 1 UNL11111111 0.1337 25 H -3.4882 0.2163 -1.7966 H 1 UNL11111111 0.1343 26 H -4.7909 -1.6952 -0.7266 H 1 UNL11111111 0.1471 27 H -5.2164 -0.6365 0.6235 H 1 UNL11111111 0.1445 28 H -5.8127 -0.2801 -1.0003 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