@MOLECULE citral 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3630 2.2251 -0.3396 O.2 1 UNL1111111111 -0.4506 2 C -0.0968 -1.9811 -0.8252 C.3 1 UNL1111111111 -0.3024 3 C 1.3199 -1.7766 -0.2478 C.3 1 UNL1111111111 -0.2468 4 C -1.0808 -1.0939 -0.1201 C.2 1 UNL1111111111 0.1518 5 C 1.8571 -0.4383 -0.6368 C.2 1 UNL1111111111 -0.2502 6 C 1.9296 0.6320 0.1649 C.2 1 UNL1111111111 0.0760 7 C -1.6693 -1.6550 1.1301 C.3 1 UNL1111111111 -0.4807 8 C -1.3851 0.1159 -0.6149 C.2 1 UNL1111111111 -0.3871 9 C 2.4559 1.9366 -0.3430 C.3 1 UNL1111111111 -0.4618 10 C 1.4960 0.6540 1.5930 C.3 1 UNL1111111111 -0.4602 11 C -2.3107 1.0666 0.0083 C.2 1 UNL1111111111 0.3543 12 H -0.3881 -3.0457 -0.7337 H 1 UNL1111111111 0.1469 13 H -0.0833 -1.7723 -1.9150 H 1 UNL1111111111 0.1585 14 H 1.3064 -1.9129 0.8509 H 1 UNL1111111111 0.1413 15 H 1.9896 -2.5749 -0.6299 H 1 UNL1111111111 0.1416 16 H 2.1888 -0.3807 -1.6723 H 1 UNL1111111111 0.1481 17 H -2.6255 -2.1591 0.9170 H 1 UNL1111111111 0.1697 18 H -1.8672 -0.8891 1.8920 H 1 UNL1111111111 0.1610 19 H -1.0138 -2.4022 1.6007 H 1 UNL1111111111 0.1619 20 H 3.0990 2.4348 0.3945 H 1 UNL1111111111 0.1550 21 H 1.6234 2.6235 -0.5664 H 1 UNL1111111111 0.1675 22 H 3.0410 1.8294 -1.2650 H 1 UNL1111111111 0.1525 23 H 2.3593 0.5448 2.2648 H 1 UNL1111111111 0.1569 24 H 0.7862 -0.1482 1.8329 H 1 UNL1111111111 0.1508 25 H 0.9993 1.6013 1.8493 H 1 UNL1111111111 0.1598 26 H -0.9113 0.4860 -1.5277 H 1 UNL1111111111 0.1855 27 H -2.9746 0.7096 0.8078 H 1 UNL1111111111 0.1006 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 12 1 5 2 13 1 6 3 5 1 7 3 14 1 8 3 15 1 9 4 7 1 10 4 8 2 11 5 6 2 12 5 16 1 13 6 9 1 14 6 10 1 15 7 17 1 16 7 18 1 17 7 19 1 18 8 11 1 19 8 26 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 27 1