@MOLECULE [(1R)-1-methylbutyl] 5-methylhexanoate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5173 0.4620 0.2880 C.3 1 UNL111 -0.0564 2 C 4.9888 -0.9953 0.2255 C.3 1 UNL111 -0.4547 3 C 5.5859 1.3801 -0.3210 C.3 1 UNL111 -0.4605 4 C 3.1878 0.6524 -0.4680 C.3 1 UNL111 -0.2871 5 C 2.0215 -0.0163 0.2658 C.3 1 UNL111 -0.2532 6 C 0.7041 0.2437 -0.4699 C.3 1 UNL111 -0.3515 7 C -0.4064 -0.5281 0.1779 C.2 1 UNL111 0.6153 8 O -0.3299 -1.3149 1.0865 O.2 1 UNL111 -0.5205 9 O -1.5782 -0.2123 -0.4218 O.3 1 UNL111 -0.4620 10 C -2.7644 -0.8918 0.0298 C.3 1 UNL111 0.1640 11 H -2.7056 -1.0174 1.1343 H 1 UNL111 0.1412 12 C -2.8314 -2.2376 -0.6828 C.3 1 UNL111 -0.4951 13 C -3.8975 0.0531 -0.3829 C.3 1 UNL111 -0.3102 14 C -3.9496 1.2768 0.5392 C.3 1 UNL111 -0.2441 15 C -5.1056 2.1997 0.1555 C.3 1 UNL111 -0.4392 16 H 4.3676 0.7460 1.3576 H 1 UNL111 0.1308 17 H 5.1046 -1.3367 -0.8082 H 1 UNL111 0.1435 18 H 5.9560 -1.1202 0.7237 H 1 UNL111 0.1413 19 H 4.2785 -1.6684 0.7183 H 1 UNL111 0.1472 20 H 5.7520 1.1529 -1.3791 H 1 UNL111 0.1440 21 H 5.2986 2.4340 -0.2486 H 1 UNL111 0.1407 22 H 6.5461 1.2663 0.1932 H 1 UNL111 0.1438 23 H 2.9848 1.7337 -0.5877 H 1 UNL111 0.1366 24 H 3.2782 0.2465 -1.4924 H 1 UNL111 0.1390 25 H 2.1958 -1.1081 0.3552 H 1 UNL111 0.1564 26 H 1.9543 0.3515 1.3084 H 1 UNL111 0.1497 27 H 0.4612 1.3272 -0.4806 H 1 UNL111 0.1761 28 H 0.7831 -0.0483 -1.5391 H 1 UNL111 0.1763 29 H -2.7581 -2.1202 -1.7703 H 1 UNL111 0.1580 30 H -2.0020 -2.8863 -0.3666 H 1 UNL111 0.1673 31 H -3.7654 -2.7636 -0.4599 H 1 UNL111 0.1546 32 H -3.7502 0.3764 -1.4327 H 1 UNL111 0.1569 33 H -4.8615 -0.4875 -0.3617 H 1 UNL111 0.1478 34 H -4.0547 0.9584 1.5939 H 1 UNL111 0.1348 35 H -2.9887 1.8259 0.4822 H 1 UNL111 0.1437 36 H -5.0161 2.5459 -0.8802 H 1 UNL111 0.1426 37 H -6.0727 1.6942 0.2523 H 1 UNL111 0.1413 38 H -5.1325 3.0878 0.7968 H 1 UNL111 0.1415 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 14 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 2 19 1 19 3 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1