@MOLECULE ethyl 5-methylhexanoate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5129 -0.0597 0.2368 C.3 1 UNL111111111 -0.0561 2 C 3.7674 -1.1273 -0.8334 C.3 1 UNL111111111 -0.4547 3 C 4.6849 0.9301 0.2717 C.3 1 UNL111111111 -0.4604 4 C 2.2022 0.7021 -0.0410 C.3 1 UNL111111111 -0.2868 5 C 0.9756 -0.1763 0.2235 C.3 1 UNL111111111 -0.2529 6 C -0.3134 0.6172 -0.0078 C.3 1 UNL111111111 -0.3520 7 C -1.5038 -0.2750 0.1686 C.2 1 UNL111111111 0.6082 8 O -1.5300 -1.4288 0.5113 O.2 1 UNL111111111 -0.5147 9 O -2.6322 0.4183 -0.1244 O.3 1 UNL111111111 -0.4464 10 C -3.8697 -0.3003 -0.0087 C.3 1 UNL111111111 0.0107 11 C -4.9304 0.7372 -0.3379 C.3 1 UNL111111111 -0.4625 12 H 3.4363 -0.5589 1.2330 H 1 UNL111111111 0.1315 13 H 3.8380 -0.6854 -1.8327 H 1 UNL111111111 0.1433 14 H 4.7035 -1.6632 -0.6437 H 1 UNL111111111 0.1414 15 H 2.9631 -1.8712 -0.8572 H 1 UNL111111111 0.1469 16 H 4.7934 1.4563 -0.6825 H 1 UNL111111111 0.1440 17 H 4.5503 1.6843 1.0537 H 1 UNL111111111 0.1410 18 H 5.6314 0.4164 0.4715 H 1 UNL111111111 0.1440 19 H 2.1589 1.6062 0.5954 H 1 UNL111111111 0.1370 20 H 2.1956 1.0665 -1.0847 H 1 UNL111111111 0.1393 21 H 0.9914 -1.0720 -0.4297 H 1 UNL111111111 0.1544 22 H 0.9971 -0.5738 1.2578 H 1 UNL111111111 0.1523 23 H -0.3809 1.4768 0.6927 H 1 UNL111111111 0.1768 24 H -0.3248 1.0675 -1.0236 H 1 UNL111111111 0.1774 25 H -3.8499 -1.1415 -0.7237 H 1 UNL111111111 0.1326 26 H -3.9545 -0.6945 1.0192 H 1 UNL111111111 0.1341 27 H -4.7679 1.1690 -1.3344 H 1 UNL111111111 0.1596 28 H -5.9338 0.2981 -0.3178 H 1 UNL111111111 0.1537 29 H -4.9092 1.5702 0.3770 H 1 UNL111111111 0.1585 @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 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1