@MOLECULE butyl 5-methylhexanoate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.5673 -0.0146 -0.1564 C.3 1 UNL11111111 -0.0561 2 C -5.6980 -1.0412 -0.3035 C.3 1 UNL11111111 -0.4604 3 C -4.8536 0.9096 1.0324 C.3 1 UNL11111111 -0.4548 4 C -3.2211 -0.7440 0.0230 C.3 1 UNL11111111 -0.2872 5 C -2.0386 0.2008 -0.2138 C.3 1 UNL11111111 -0.2539 6 C -0.7120 -0.5573 -0.1101 C.3 1 UNL11111111 -0.3511 7 C 0.4351 0.3969 -0.2460 C.2 1 UNL11111111 0.6102 8 O 0.4075 1.5606 -0.5523 O.2 1 UNL11111111 -0.5130 9 O 1.5949 -0.2499 0.0353 O.3 1 UNL11111111 -0.4482 10 C 2.7941 0.5329 -0.0464 C.3 1 UNL11111111 -0.0113 11 C 3.9184 -0.4851 0.1333 C.3 1 UNL11111111 -0.2997 12 C 5.2760 0.2248 0.0876 C.3 1 UNL11111111 -0.2459 13 C 6.4171 -0.7758 0.2669 C.3 1 UNL11111111 -0.4372 14 H -4.5226 0.6005 -1.0877 H 1 UNL11111111 0.1318 15 H -6.6677 -0.5473 -0.4280 H 1 UNL11111111 0.1441 16 H -5.5442 -1.6846 -1.1760 H 1 UNL11111111 0.1411 17 H -5.7703 -1.6872 0.5775 H 1 UNL11111111 0.1439 18 H -4.0673 1.6633 1.1520 H 1 UNL11111111 0.1467 19 H -5.8013 1.4424 0.9007 H 1 UNL11111111 0.1414 20 H -4.9189 0.3493 1.9708 H 1 UNL11111111 0.1432 21 H -3.1650 -1.1845 1.0352 H 1 UNL11111111 0.1395 22 H -3.1653 -1.5957 -0.6810 H 1 UNL11111111 0.1372 23 H -2.1212 0.6843 -1.2078 H 1 UNL11111111 0.1530 24 H -2.0576 1.0356 0.5151 H 1 UNL11111111 0.1532 25 H -0.6417 -1.1051 0.8539 H 1 UNL11111111 0.1777 26 H -0.6420 -1.3398 -0.8959 H 1 UNL11111111 0.1767 27 H 2.8274 1.0407 -1.0263 H 1 UNL11111111 0.1372 28 H 2.7632 1.2879 0.7577 H 1 UNL11111111 0.1328 29 H 3.7916 -1.0270 1.0903 H 1 UNL11111111 0.1530 30 H 3.8561 -1.2616 -0.6533 H 1 UNL11111111 0.1525 31 H 5.3936 0.7600 -0.8747 H 1 UNL11111111 0.1374 32 H 5.3278 0.9999 0.8767 H 1 UNL11111111 0.1370 33 H 7.3925 -0.2774 0.2336 H 1 UNL11111111 0.1420 34 H 6.3472 -1.2967 1.2285 H 1 UNL11111111 0.1436 35 H 6.4107 -1.5375 -0.5210 H 1 UNL11111111 0.1438 @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 11 12 1 12 12 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1