@MOLECULE 3-methylbutanoyl heptanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.8188 -0.0437 -0.0252 C.3 1 UNL11111111 -0.0398 2 C 4.6630 0.9863 1.0965 C.3 1 UNL11111111 -0.4612 3 C 6.0226 -0.9506 0.2457 C.3 1 UNL11111111 -0.4563 4 C 3.5463 -0.9062 -0.1464 C.3 1 UNL11111111 -0.3702 5 C 2.4004 -0.0621 -0.6027 C.2 1 UNL11111111 0.6487 6 O 2.3830 0.8367 -1.3892 O.2 1 UNL11111111 -0.4400 7 O 1.2369 -0.5399 -0.0335 O.3 1 UNL11111111 -0.5669 8 C 0.1181 0.2545 0.1181 C.2 1 UNL11111111 0.6439 9 O 0.2070 1.4372 0.2558 O.2 1 UNL11111111 -0.4360 10 C -1.0922 -0.6237 0.1640 C.3 1 UNL11111111 -0.3499 11 C -2.3562 0.2331 0.0516 C.3 1 UNL11111111 -0.2565 12 C -3.6131 -0.6416 0.1012 C.3 1 UNL11111111 -0.2719 13 C -4.8693 0.2315 -0.0124 C.3 1 UNL11111111 -0.2695 14 C -6.1401 -0.6170 0.1207 C.3 1 UNL11111111 -0.2550 15 C -7.3897 0.2580 0.0215 C.3 1 UNL11111111 -0.4395 16 H 4.9787 0.4980 -0.9926 H 1 UNL11111111 0.1510 17 H 5.5677 1.5953 1.2045 H 1 UNL11111111 0.1499 18 H 3.8345 1.6781 0.8931 H 1 UNL11111111 0.1590 19 H 4.4683 0.5123 2.0639 H 1 UNL11111111 0.1458 20 H 5.9075 -1.5093 1.1807 H 1 UNL11111111 0.1460 21 H 6.1737 -1.6765 -0.5600 H 1 UNL11111111 0.1429 22 H 6.9447 -0.3632 0.3306 H 1 UNL11111111 0.1497 23 H 3.7026 -1.7306 -0.8748 H 1 UNL11111111 0.1776 24 H 3.3189 -1.4040 0.8195 H 1 UNL11111111 0.1816 25 H -1.0521 -1.3805 -0.6488 H 1 UNL11111111 0.1801 26 H -1.0916 -1.2108 1.1079 H 1 UNL11111111 0.1794 27 H -2.3790 0.9854 0.8666 H 1 UNL11111111 0.1560 28 H -2.3358 0.8217 -0.8877 H 1 UNL11111111 0.1534 29 H -3.5963 -1.3872 -0.7155 H 1 UNL11111111 0.1373 30 H -3.6396 -1.2211 1.0428 H 1 UNL11111111 0.1364 31 H -4.8592 1.0163 0.7676 H 1 UNL11111111 0.1399 32 H -4.8735 0.7676 -0.9801 H 1 UNL11111111 0.1399 33 H -6.1608 -1.3967 -0.6636 H 1 UNL11111111 0.1332 34 H -6.1353 -1.1590 1.0850 H 1 UNL11111111 0.1329 35 H -8.3021 -0.3395 0.1239 H 1 UNL11111111 0.1407 36 H -7.4074 1.0228 0.8062 H 1 UNL11111111 0.1436 37 H -7.4415 0.7751 -0.9432 H 1 UNL11111111 0.1437 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 12 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 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1