@MOLECULE 3-methylheptan-3-one 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.0836 -0.1757 -0.2385 C.3 1 UNL111 -0.4392 2 C 2.8552 0.5962 0.2437 C.3 1 UNL111 -0.2502 3 C 1.5692 -0.1892 -0.0492 C.3 1 UNL111 -0.2637 4 C 0.3440 0.5762 0.4579 C.3 1 UNL111 -0.3240 5 C -0.9741 -0.1224 0.0365 C.2 1 UNL111 0.2085 6 O -1.0445 -0.1999 -1.3117 O.2 1 UNL111 -0.2270 7 C -1.1121 -1.5131 0.6708 C.3 1 UNL111 -0.4857 8 C -2.1780 0.8048 0.4338 C.3 1 UNL111 -0.2534 9 C -3.5005 0.3221 -0.1478 C.3 1 UNL111 -0.4372 10 H 5.0061 0.3800 -0.0378 H 1 UNL111 0.1395 11 H 4.1685 -1.1472 0.2606 H 1 UNL111 0.1418 12 H 4.0399 -0.3623 -1.3177 H 1 UNL111 0.1449 13 H 2.9371 0.7990 1.3277 H 1 UNL111 0.1315 14 H 2.8145 1.5857 -0.2494 H 1 UNL111 0.1347 15 H 1.4754 -0.3700 -1.1379 H 1 UNL111 0.1488 16 H 1.6238 -1.1882 0.4213 H 1 UNL111 0.1371 17 H 0.3790 0.6762 1.5569 H 1 UNL111 0.1416 18 H 0.3564 1.6031 0.0470 H 1 UNL111 0.1482 19 H -1.0145 -1.4704 1.7581 H 1 UNL111 0.1493 20 H -2.0803 -1.9651 0.4294 H 1 UNL111 0.1566 21 H -0.3405 -2.1921 0.2861 H 1 UNL111 0.1565 22 H -2.2244 0.8422 1.5369 H 1 UNL111 0.1456 23 H -1.9661 1.8318 0.0827 H 1 UNL111 0.1468 24 H -4.3201 1.0000 0.1181 H 1 UNL111 0.1433 25 H -3.4605 0.2670 -1.2450 H 1 UNL111 0.1589 26 H -3.7699 -0.6765 0.2149 H 1 UNL111 0.1470 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 5 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1