@MOLECULE 3,3-dimethylbutanoyl 6-methylheptanoate 43 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.3082 0.4068 -1.2383 C.3 1 UNL11111111 -0.4746 2 C -4.9505 -0.5134 -0.0654 C.3 1 UNL11111111 0.1532 3 C -5.2937 0.1691 1.2637 C.3 1 UNL11111111 -0.4745 4 C -5.7499 -1.8237 -0.1859 C.3 1 UNL11111111 -0.4712 5 C -3.4473 -0.8778 -0.1084 C.3 1 UNL11111111 -0.3824 6 C -2.5407 0.3070 0.0084 C.2 1 UNL11111111 0.6455 7 O -2.7743 1.4720 0.1046 O.2 1 UNL11111111 -0.4265 8 O -1.2488 -0.1858 -0.0459 O.3 1 UNL11111111 -0.5709 9 C -0.1143 0.5698 0.1458 C.2 1 UNL11111111 0.6347 10 O -0.1353 1.7072 0.5041 O.2 1 UNL11111111 -0.4262 11 C 1.0630 -0.3139 -0.1403 C.3 1 UNL11111111 -0.3490 12 C 2.3582 0.4988 -0.0671 C.3 1 UNL11111111 -0.2576 13 C 3.5759 -0.4173 -0.2317 C.3 1 UNL11111111 -0.2699 14 C 4.8739 0.3939 -0.1336 C.3 1 UNL11111111 -0.2863 15 C 6.1179 -0.4989 -0.3035 C.3 1 UNL11111111 -0.0634 16 C 7.3578 0.3812 -0.5118 C.3 1 UNL11111111 -0.4570 17 C 6.3242 -1.3998 0.9202 C.3 1 UNL11111111 -0.4546 18 H -4.7745 1.3656 -1.1739 H 1 UNL11111111 0.1696 19 H -5.0616 -0.0462 -2.2028 H 1 UNL11111111 0.1424 20 H -6.3784 0.6411 -1.2471 H 1 UNL11111111 0.1492 21 H -6.3652 0.3864 1.3334 H 1 UNL11111111 0.1492 22 H -5.0261 -0.4526 2.1231 H 1 UNL11111111 0.1431 23 H -4.7678 1.1286 1.3706 H 1 UNL11111111 0.1699 24 H -5.5362 -2.3434 -1.1250 H 1 UNL11111111 0.1438 25 H -5.5272 -2.5108 0.6362 H 1 UNL11111111 0.1442 26 H -6.8277 -1.6264 -0.1615 H 1 UNL11111111 0.1508 27 H -3.2110 -1.6011 0.7025 H 1 UNL11111111 0.1806 28 H -3.2178 -1.4203 -1.0519 H 1 UNL11111111 0.1807 29 H 1.0801 -1.1545 0.5868 H 1 UNL11111111 0.1781 30 H 0.9504 -0.7932 -1.1359 H 1 UNL11111111 0.1779 31 H 2.3599 1.2875 -0.8453 H 1 UNL11111111 0.1516 32 H 2.4149 1.0426 0.8981 H 1 UNL11111111 0.1568 33 H 3.5646 -1.2070 0.5430 H 1 UNL11111111 0.1377 34 H 3.5318 -0.9428 -1.2038 H 1 UNL11111111 0.1356 35 H 4.8771 1.1844 -0.9082 H 1 UNL11111111 0.1395 36 H 4.9216 0.9238 0.8357 H 1 UNL11111111 0.1423 37 H 5.9806 -1.1425 -1.2053 H 1 UNL11111111 0.1275 38 H 7.5225 1.0479 0.3417 H 1 UNL11111111 0.1461 39 H 8.2606 -0.2272 -0.6317 H 1 UNL11111111 0.1433 40 H 7.2610 1.0049 -1.4065 H 1 UNL11111111 0.1422 41 H 6.4489 -0.8101 1.8348 H 1 UNL11111111 0.1460 42 H 5.4728 -2.0705 1.0741 H 1 UNL11111111 0.1401 43 H 7.2172 -2.0237 0.8062 H 1 UNL11111111 0.1423 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 15 17 1 17 1 18 1 18 1 19 1 19 1 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 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 14 35 1 35 14 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 17 43 1