@MOLECULE (4s)-2,4-dimethyl-3-heptanone 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0305 -0.2732 0.6309 C.3 1 UNL111111111 -0.1767 2 C 2.6952 -1.6123 0.3126 C.3 1 UNL111111111 -0.4369 3 C 3.0037 0.8902 0.4233 C.3 1 UNL111111111 -0.4380 4 C 0.8547 -0.0625 -0.3124 C.2 1 UNL111111111 0.4518 5 O 0.9283 -0.3405 -1.4816 O.2 1 UNL111111111 -0.4537 6 C -0.4157 0.5339 0.2770 C.3 1 UNL111111111 -0.2033 7 H -0.3739 0.5254 1.3907 H 1 UNL111111111 0.1470 8 C -0.5133 1.9789 -0.2170 C.3 1 UNL111111111 -0.4355 9 C -1.6089 -0.3151 -0.1903 C.3 1 UNL111111111 -0.2681 10 C -2.8822 0.0128 0.5984 C.3 1 UNL111111111 -0.2472 11 C -4.0625 -0.8071 0.0768 C.3 1 UNL111111111 -0.4399 12 H 1.6836 -0.2803 1.6910 H 1 UNL111111111 0.1449 13 H 3.5922 -1.7697 0.9204 H 1 UNL111111111 0.1450 14 H 2.0159 -2.4531 0.4929 H 1 UNL111111111 0.1452 15 H 2.9956 -1.6612 -0.7447 H 1 UNL111111111 0.1659 16 H 3.3449 0.9413 -0.6202 H 1 UNL111111111 0.1604 17 H 2.5446 1.8536 0.6706 H 1 UNL111111111 0.1425 18 H 3.8942 0.7760 1.0521 H 1 UNL111111111 0.1500 19 H 0.3318 2.5837 0.1294 H 1 UNL111111111 0.1421 20 H -0.5251 2.0227 -1.3154 H 1 UNL111111111 0.1617 21 H -1.4318 2.4597 0.1384 H 1 UNL111111111 0.1501 22 H -1.7745 -0.1596 -1.2753 H 1 UNL111111111 0.1579 23 H -1.3710 -1.3914 -0.0846 H 1 UNL111111111 0.1408 24 H -2.7273 -0.1879 1.6751 H 1 UNL111111111 0.1313 25 H -3.1120 1.0924 0.5204 H 1 UNL111111111 0.1345 26 H -4.2514 -0.6058 -0.9842 H 1 UNL111111111 0.1454 27 H -3.8813 -1.8830 0.1800 H 1 UNL111111111 0.1438 28 H -4.9818 -0.5739 0.6247 H 1 UNL111111111 0.1391 @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 6 8 1 8 6 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 8 19 1 19 8 20 1 20 8 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 11 28 1