@MOLECULE octhilinone [ansi] 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3041 1.5177 0.1259 S.2 1 UNL1111 0.3443 2 O 2.9044 -2.2537 -0.1132 O.2 1 UNL1111 -0.4879 3 N 2.6230 -0.0724 0.5118 N.ar 1 UNL1111 -0.5999 4 C -2.3342 0.0946 -0.1930 C.3 1 UNL1111 -0.2674 5 C -1.1871 -0.1639 0.7924 C.3 1 UNL1111 -0.2668 6 C -3.6906 -0.0883 0.4997 C.3 1 UNL1111 -0.2738 7 C 0.1671 0.0395 0.1057 C.3 1 UNL1111 -0.3114 8 C -4.8399 0.1235 -0.4935 C.3 1 UNL1111 -0.2742 9 C 1.3049 -0.2220 1.1097 C.3 1 UNL1111 -0.0480 10 C -6.1977 -0.0392 0.2026 C.3 1 UNL1111 -0.2511 11 C -7.3454 0.1746 -0.7844 C.3 1 UNL1111 -0.4397 12 C 3.2691 -1.1043 -0.1826 C.ar 1 UNL1111 0.5635 13 C 4.4281 -0.5543 -0.9285 C.ar 1 UNL1111 -0.2740 14 C 4.5619 0.7797 -0.8604 C.ar 1 UNL1111 -0.2017 15 H -2.2537 -0.5929 -1.0563 H 1 UNL1111 0.1413 16 H -2.2565 1.1156 -0.6101 H 1 UNL1111 0.1348 17 H -1.2605 -1.1942 1.1917 H 1 UNL1111 0.1441 18 H -1.2796 0.5106 1.6643 H 1 UNL1111 0.1357 19 H -3.7841 0.6198 1.3438 H 1 UNL1111 0.1345 20 H -3.7564 -1.0996 0.9432 H 1 UNL1111 0.1388 21 H 0.2352 1.0609 -0.3098 H 1 UNL1111 0.1452 22 H 0.2660 -0.6462 -0.7590 H 1 UNL1111 0.1569 23 H -4.7564 -0.5960 -1.3295 H 1 UNL1111 0.1383 24 H -4.7681 1.1274 -0.9509 H 1 UNL1111 0.1356 25 H 1.2317 -1.2725 1.4987 H 1 UNL1111 0.1728 26 H 1.2149 0.4500 1.9931 H 1 UNL1111 0.1424 27 H -6.2723 -1.0458 0.6559 H 1 UNL1111 0.1344 28 H -6.2818 0.6777 1.0408 H 1 UNL1111 0.1328 29 H -8.3180 0.0732 -0.2905 H 1 UNL1111 0.1403 30 H -7.3068 1.1731 -1.2337 H 1 UNL1111 0.1419 31 H -7.3126 -0.5557 -1.6007 H 1 UNL1111 0.1430 32 H 5.0596 -1.2487 -1.4651 H 1 UNL1111 0.1936 33 H 5.3239 1.3900 -1.3211 H 1 UNL1111 0.1817 @BOND 1 1 3 ar 2 1 14 ar 3 2 12 2 4 3 9 1 5 3 12 ar 6 4 5 1 7 4 6 1 8 4 15 1 9 4 16 1 10 5 7 1 11 5 17 1 12 5 18 1 13 6 8 1 14 6 19 1 15 6 20 1 16 7 9 1 17 7 21 1 18 7 22 1 19 8 10 1 20 8 23 1 21 8 24 1 22 9 25 1 23 9 26 1 24 10 11 1 25 10 27 1 26 10 28 1 27 11 29 1 28 11 30 1 29 11 31 1 30 12 13 ar 31 13 14 ar 32 13 32 1 33 14 33 1