@MOLECULE allyl a-ionone 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9889 0.2117 -1.4779 O.2 1 UNL1111111111 -0.3873 2 C 2.5441 -1.1725 0.2906 C.3 1 UNL1111111111 0.5877 3 C 1.7436 0.1173 0.6399 C.3 1 UNL1111111111 -0.2218 4 C 3.1177 -1.0557 -1.1343 C.3 1 UNL1111111111 -0.4999 5 C 4.0348 0.1645 -1.2891 C.3 1 UNL1111111111 -0.3568 6 C 2.4975 1.3691 0.2692 C.2 1 UNL1111111111 0.2313 7 C 3.6746 -1.3486 1.3164 C.3 1 UNL1111111111 -1.0068 8 C 1.6197 -2.3982 0.3646 C.3 1 UNL1111111111 -1.0391 9 C 3.5064 1.3829 -0.6084 C.2 1 UNL1111111111 -0.3187 10 C 0.4381 0.1479 -0.0979 C.2 1 UNL1111111111 -0.1359 11 C 2.0241 2.6095 0.9522 C.3 1 UNL1111111111 -0.9947 12 C -0.7511 0.1517 0.5189 C.2 1 UNL1111111111 -0.4456 13 C -1.9950 0.1864 -0.2688 C.2 1 UNL1111111111 0.4602 14 C -3.2838 0.1887 0.5179 C.3 1 UNL1111111111 -0.4906 15 C -4.4971 0.1727 -0.4173 C.3 1 UNL1111111111 -0.2651 16 C -5.7723 0.1753 0.3604 C.2 1 UNL1111111111 -0.1304 17 C -6.7845 -0.6517 0.1006 C.2 1 UNL1111111111 -0.5469 18 H 1.5675 0.1138 1.7459 H 1 UNL1111111111 0.2204 19 H 2.2873 -0.9892 -1.8634 H 1 UNL1111111111 0.1978 20 H 3.6707 -1.9767 -1.3932 H 1 UNL1111111111 0.1947 21 H 4.1944 0.3714 -2.3675 H 1 UNL1111111111 0.1748 22 H 5.0423 -0.0683 -0.8810 H 1 UNL1111111111 0.1933 23 H 4.3271 -2.1856 1.0481 H 1 UNL1111111111 0.2978 24 H 4.2996 -0.4498 1.3775 H 1 UNL1111111111 0.2644 25 H 3.2817 -1.5444 2.3190 H 1 UNL1111111111 0.2691 26 H 2.1818 -3.3263 0.2173 H 1 UNL1111111111 0.2933 27 H 1.1214 -2.4658 1.3374 H 1 UNL1111111111 0.2954 28 H 0.8360 -2.3677 -0.4015 H 1 UNL1111111111 0.2676 29 H 4.0244 2.3048 -0.8656 H 1 UNL1111111111 0.1875 30 H 0.5164 0.1794 -1.1920 H 1 UNL1111111111 0.2259 31 H 0.9327 2.7226 0.8699 H 1 UNL1111111111 0.2976 32 H 2.4728 3.5200 0.5334 H 1 UNL1111111111 0.2704 33 H 2.2718 2.5905 2.0231 H 1 UNL1111111111 0.2891 34 H -0.8545 0.1257 1.5983 H 1 UNL1111111111 0.2195 35 H -3.3127 -0.6905 1.1934 H 1 UNL1111111111 0.2366 36 H -3.3130 1.0780 1.1788 H 1 UNL1111111111 0.2035 37 H -4.4305 -0.6998 -1.1014 H 1 UNL1111111111 0.1755 38 H -4.4649 1.0550 -1.0953 H 1 UNL1111111111 0.1472 39 H -5.8258 0.9167 1.1570 H 1 UNL1111111111 0.1752 40 H -7.7129 -0.6468 0.6485 H 1 UNL1111111111 0.2235 41 H -6.7677 -1.3969 -0.6789 H 1 UNL1111111111 0.2405 @BOND 1 1 13 2 2 2 3 1 3 2 4 1 4 2 7 1 5 2 8 1 6 3 6 1 7 3 10 1 8 3 18 1 9 4 5 1 10 4 19 1 11 4 20 1 12 5 9 1 13 5 21 1 14 5 22 1 15 6 9 2 16 6 11 1 17 7 23 1 18 7 24 1 19 7 25 1 20 8 26 1 21 8 27 1 22 8 28 1 23 9 29 1 24 10 12 2 25 10 30 1 26 11 31 1 27 11 32 1 28 11 33 1 29 12 13 1 30 12 34 1 31 13 14 1 32 14 15 1 33 14 35 1 34 14 36 1 35 15 16 1 36 15 37 1 37 15 38 1 38 16 17 2 39 16 39 1 40 17 40 1 41 17 41 1