@MOLECULE 2-methylpropanoyl 5-methylhexanoate 34 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.8094 0.7253 -0.4729 C.3 1 UNL11111111 -0.1341 2 C -5.1589 0.0687 -0.7522 C.3 1 UNL11111111 -0.4437 3 C -3.9097 1.7719 0.6376 C.3 1 UNL11111111 -0.4394 4 C -2.8316 -0.3406 -0.0266 C.2 1 UNL11111111 0.6155 5 O -3.0458 -1.4344 0.3951 O.2 1 UNL11111111 -0.4203 6 O -1.5640 0.1762 -0.1852 O.3 1 UNL11111111 -0.5617 7 C -0.4005 -0.4760 0.1596 C.2 1 UNL11111111 0.6301 8 O -0.3735 -1.5836 0.6003 O.2 1 UNL11111111 -0.4224 9 C 0.7346 0.4612 -0.1270 C.3 1 UNL11111111 -0.3494 10 C 2.0685 -0.2098 0.2132 C.3 1 UNL11111111 -0.2548 11 C 3.2358 0.7284 -0.1100 C.3 1 UNL11111111 -0.2879 12 C 4.5940 0.0788 0.2204 C.3 1 UNL11111111 -0.0563 13 C 4.9367 -1.0278 -0.7834 C.3 1 UNL11111111 -0.4547 14 C 5.6930 1.1498 0.2055 C.3 1 UNL11111111 -0.4610 15 H -3.4243 1.2106 -1.4064 H 1 UNL11111111 0.1672 16 H -5.9057 0.8083 -1.0613 H 1 UNL11111111 0.1509 17 H -5.0866 -0.6846 -1.5472 H 1 UNL11111111 0.1559 18 H -5.5503 -0.4457 0.1372 H 1 UNL11111111 0.1653 19 H -4.2629 1.3346 1.5809 H 1 UNL11111111 0.1570 20 H -2.9377 2.2446 0.8327 H 1 UNL11111111 0.1561 21 H -4.6130 2.5681 0.3648 H 1 UNL11111111 0.1532 22 H 0.7081 0.7714 -1.1938 H 1 UNL11111111 0.1787 23 H 0.6037 1.4004 0.4518 H 1 UNL11111111 0.1772 24 H 2.0901 -0.5000 1.2827 H 1 UNL11111111 0.1529 25 H 2.1693 -1.1609 -0.3479 H 1 UNL11111111 0.1553 26 H 3.2119 1.0198 -1.1761 H 1 UNL11111111 0.1389 27 H 3.1282 1.6693 0.4624 H 1 UNL11111111 0.1364 28 H 4.5424 -0.3663 1.2436 H 1 UNL11111111 0.1324 29 H 4.9763 -0.6437 -1.8082 H 1 UNL11111111 0.1432 30 H 5.9126 -1.4735 -0.5621 H 1 UNL11111111 0.1422 31 H 4.1964 -1.8353 -0.7611 H 1 UNL11111111 0.1472 32 H 5.4951 1.9388 0.9381 H 1 UNL11111111 0.1411 33 H 6.6702 0.7170 0.4456 H 1 UNL11111111 0.1450 34 H 5.7787 1.6231 -0.7783 H 1 UNL11111111 0.1440 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 2 5 4 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 12 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 3 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 13 31 1 31 14 32 1 32 14 33 1 33 14 34 1