@MOLECULE (2e,5r)-5-methyl-2-hepten-4-one 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0415 0.4338 1.4158 O.2 1 UNL11111111111 -0.4700 2 C 1.1964 -0.5707 -0.4181 C.3 1 UNL11111111111 -0.1917 3 C 2.4346 0.2491 -0.0241 C.3 1 UNL11111111111 -0.2460 4 C 1.3691 -2.0428 -0.0342 C.3 1 UNL11111111111 -0.4410 5 C -0.0345 -0.0551 0.3122 C.2 1 UNL11111111111 0.4708 6 C 2.3738 1.6585 -0.6120 C.3 1 UNL11111111111 -0.4420 7 C -1.3283 -0.1988 -0.3815 C.2 1 UNL11111111111 -0.3660 8 C -2.4496 0.2890 0.1655 C.2 1 UNL11111111111 0.0131 9 C -3.7854 0.1829 -0.4738 C.3 1 UNL11111111111 -0.4688 10 H 1.0448 -0.4896 -1.5207 H 1 UNL11111111111 0.1495 11 H 2.5076 0.3058 1.0822 H 1 UNL11111111111 0.1580 12 H 3.3511 -0.2658 -0.3665 H 1 UNL11111111111 0.1342 13 H 0.4803 -2.6335 -0.2839 H 1 UNL11111111111 0.1459 14 H 2.2213 -2.4907 -0.5577 H 1 UNL11111111111 0.1498 15 H 1.5483 -2.1551 1.0435 H 1 UNL11111111111 0.1582 16 H 3.2543 2.2443 -0.3248 H 1 UNL11111111111 0.1434 17 H 2.3289 1.6425 -1.7055 H 1 UNL11111111111 0.1382 18 H 1.4920 2.2011 -0.2473 H 1 UNL11111111111 0.1515 19 H -1.3143 -0.7126 -1.3367 H 1 UNL11111111111 0.1630 20 H -2.4289 0.8019 1.1349 H 1 UNL11111111111 0.1619 21 H -3.7643 -0.3372 -1.4414 H 1 UNL11111111111 0.1577 22 H -4.4916 -0.3627 0.1718 H 1 UNL11111111111 0.1652 23 H -4.2207 1.1790 -0.6514 H 1 UNL11111111111 0.1652 @BOND 1 1 5 2 2 2 3 1 3 2 4 1 4 2 5 1 5 2 10 1 6 3 6 1 7 3 11 1 8 3 12 1 9 4 13 1 10 4 14 1 11 4 15 1 12 5 7 1 13 6 16 1 14 6 17 1 15 6 18 1 16 7 8 2 17 7 19 1 18 8 9 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1