@MOLECULE 3,3-dimethylbutanoyl (2S)-2-methylpentanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6769 -0.0313 -1.3677 C.3 1 UNL11111111 -0.4759 2 C -3.7008 -0.0908 0.1641 C.3 1 UNL11111111 0.1549 3 C -4.0945 1.2745 0.7386 C.3 1 UNL11111111 -0.4754 4 C -4.7233 -1.1476 0.6184 C.3 1 UNL11111111 -0.4708 5 C -2.3121 -0.5195 0.7003 C.3 1 UNL11111111 -0.3844 6 C -1.2034 0.3571 0.2170 C.2 1 UNL11111111 0.6550 7 O -1.1946 1.5010 -0.1249 O.2 1 UNL11111111 -0.4389 8 O -0.0218 -0.3601 0.3117 O.3 1 UNL11111111 -0.5685 9 C 1.0685 -0.0895 -0.4828 C.2 1 UNL11111111 0.6303 10 O 0.9552 0.4408 -1.5469 O.2 1 UNL11111111 -0.4423 11 C 2.3061 -0.6458 0.1808 C.3 1 UNL11111111 -0.1594 12 H 2.1443 -0.7136 1.2870 H 1 UNL11111111 0.1711 13 C 2.5439 -2.0451 -0.3875 C.3 1 UNL11111111 -0.4398 14 C 3.4720 0.3112 -0.1128 C.3 1 UNL11111111 -0.2756 15 C 4.6808 0.0117 0.7812 C.3 1 UNL11111111 -0.2442 16 C 5.8441 0.9419 0.4381 C.3 1 UNL11111111 -0.4391 17 H -2.9939 0.7495 -1.7298 H 1 UNL11111111 0.1667 18 H -3.3568 -0.9805 -1.8081 H 1 UNL11111111 0.1456 19 H -4.6676 0.2026 -1.7718 H 1 UNL11111111 0.1505 20 H -5.0845 1.5837 0.3866 H 1 UNL11111111 0.1485 21 H -4.1203 1.2659 1.8320 H 1 UNL11111111 0.1423 22 H -3.3871 2.0584 0.4316 H 1 UNL11111111 0.1723 23 H -4.4965 -2.1353 0.2043 H 1 UNL11111111 0.1449 24 H -4.7540 -1.2390 1.7087 H 1 UNL11111111 0.1437 25 H -5.7336 -0.8817 0.2868 H 1 UNL11111111 0.1508 26 H -2.3159 -0.5142 1.8118 H 1 UNL11111111 0.1803 27 H -2.1110 -1.5759 0.4157 H 1 UNL11111111 0.1814 28 H 3.4530 -2.4927 0.0325 H 1 UNL11111111 0.1542 29 H 1.7098 -2.7201 -0.1578 H 1 UNL11111111 0.1540 30 H 2.6676 -2.0254 -1.4784 H 1 UNL11111111 0.1592 31 H 3.7573 0.2456 -1.1816 H 1 UNL11111111 0.1577 32 H 3.1487 1.3613 0.0373 H 1 UNL11111111 0.1521 33 H 4.4053 0.1276 1.8466 H 1 UNL11111111 0.1343 34 H 4.9955 -1.0423 0.6617 H 1 UNL11111111 0.1339 35 H 6.7076 0.7538 1.0855 H 1 UNL11111111 0.1393 36 H 6.1751 0.8066 -0.5980 H 1 UNL11111111 0.1447 37 H 5.5664 1.9955 0.5594 H 1 UNL11111111 0.1469 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 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 11 13 1 13 11 14 1 14 14 15 1 15 15 16 1 16 1 17 1 17 1 18 1 18 1 19 1 19 3 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 13 28 1 28 13 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 15 33 1 33 15 34 1 34 16 35 1 35 16 36 1 36 16 37 1