@MOLECULE (5s)-3-methyl-5-propyl-2-cyclohexen-1-one 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6143 2.0416 -0.2411 O.2 1 UNL1111111111 -0.4678 2 C 0.5200 0.3162 -0.1570 C.3 1 UNL1111111111 -0.0790 3 C 0.0456 -1.0621 0.3408 C.3 1 UNL1111111111 -0.3281 4 C 1.9622 0.6007 0.2947 C.3 1 UNL1111111111 -0.2898 5 C -0.4175 1.4089 0.3733 C.3 1 UNL1111111111 -0.4011 6 C -1.4049 -1.2896 0.0476 C.2 1 UNL1111111111 0.1489 7 C 2.9766 -0.2730 -0.4546 C.3 1 UNL1111111111 -0.2481 8 C -1.8494 1.1307 -0.0263 C.2 1 UNL1111111111 0.4947 9 C -2.2675 -0.2753 -0.1152 C.2 1 UNL1111111111 -0.3772 10 C -1.8285 -2.7154 -0.0389 C.3 1 UNL1111111111 -0.4754 11 C 4.4040 0.0644 -0.0230 C.3 1 UNL1111111111 -0.4404 12 H 0.4814 0.3247 -1.2745 H 1 UNL1111111111 0.1442 13 H 0.2132 -1.1501 1.4356 H 1 UNL1111111111 0.1636 14 H 0.6698 -1.8565 -0.1153 H 1 UNL1111111111 0.1555 15 H 2.0610 0.4470 1.3849 H 1 UNL1111111111 0.1402 16 H 2.2018 1.6688 0.1224 H 1 UNL1111111111 0.1459 17 H -0.1109 2.4072 -0.0004 H 1 UNL1111111111 0.1739 18 H -0.3618 1.4787 1.4776 H 1 UNL1111111111 0.1702 19 H 2.8691 -0.1280 -1.5467 H 1 UNL1111111111 0.1369 20 H 2.7733 -1.3441 -0.2695 H 1 UNL1111111111 0.1307 21 H -3.3234 -0.4263 -0.3272 H 1 UNL1111111111 0.1800 22 H -1.4361 -3.1885 -0.9528 H 1 UNL1111111111 0.1672 23 H -2.9215 -2.8338 -0.0638 H 1 UNL1111111111 0.1648 24 H -1.4611 -3.3041 0.8142 H 1 UNL1111111111 0.1622 25 H 4.6516 1.1104 -0.2365 H 1 UNL1111111111 0.1444 26 H 4.5474 -0.0957 1.0514 H 1 UNL1111111111 0.1425 27 H 5.1357 -0.5591 -0.5486 H 1 UNL1111111111 0.1414 @BOND 1 1 8 2 2 2 3 1 3 2 4 1 4 2 5 1 5 2 12 1 6 3 6 1 7 3 13 1 8 3 14 1 9 4 7 1 10 4 15 1 11 4 16 1 12 5 8 1 13 5 17 1 14 5 18 1 15 6 9 2 16 6 10 1 17 7 11 1 18 7 19 1 19 7 20 1 20 8 9 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1