@MOLECULE ethyl (2s)-2-methylbutanoate 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5198 -0.1456 0.6847 C.3 1 UNL111111111 -0.4353 2 C 2.2914 0.5431 0.0962 C.3 1 UNL111111111 -0.2505 3 C 1.0598 -0.3754 0.1340 C.3 1 UNL111111111 -0.1591 4 H 0.9803 -0.8517 1.1450 H 1 UNL111111111 0.1688 5 C 1.1173 -1.4668 -0.9363 C.3 1 UNL111111111 -0.4375 6 C -0.1786 0.4546 -0.1151 C.2 1 UNL111111111 0.5907 7 O -0.2538 1.5570 -0.5928 O.2 1 UNL111111111 -0.5177 8 O -1.2714 -0.2350 0.2921 O.3 1 UNL111111111 -0.4414 9 C -2.5425 0.4071 0.1161 C.3 1 UNL111111111 0.0073 10 C -3.5564 -0.7025 0.3450 C.3 1 UNL111111111 -0.4624 11 H 3.3687 -0.4130 1.7366 H 1 UNL111111111 0.1428 12 H 3.7685 -1.0640 0.1414 H 1 UNL111111111 0.1434 13 H 4.3980 0.5095 0.6370 H 1 UNL111111111 0.1445 14 H 2.0810 1.4795 0.6526 H 1 UNL111111111 0.1506 15 H 2.4897 0.8678 -0.9444 H 1 UNL111111111 0.1523 16 H 0.2259 -2.1071 -0.9014 H 1 UNL111111111 0.1558 17 H 1.1834 -1.0436 -1.9463 H 1 UNL111111111 0.1544 18 H 1.9921 -2.1126 -0.7942 H 1 UNL111111111 0.1546 19 H -2.6110 1.2171 0.8628 H 1 UNL111111111 0.1307 20 H -2.5996 0.8372 -0.8998 H 1 UNL111111111 0.1376 21 H -3.4083 -1.5285 -0.3630 H 1 UNL111111111 0.1584 22 H -3.4640 -1.1266 1.3534 H 1 UNL111111111 0.1586 23 H -4.5806 -0.3327 0.2247 H 1 UNL111111111 0.1534 @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 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 5 16 1 16 5 17 1 17 5 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 10 23 1