@MOLECULE 1-methyl-2-(3-oxobutyl)-9,10-anthraquinone 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1324 2.3914 0.2817 O.2 1 UNL111111111 -0.4378 2 O 2.5310 -2.7393 -0.2043 O.2 1 UNL111111111 -0.4225 3 O -6.0316 0.2276 0.6668 O.2 1 UNL111111111 -0.4557 4 C 0.3940 0.1456 0.2588 C.ar 1 UNL111111111 -0.1536 5 C -0.9586 0.4537 0.4593 C.ar 1 UNL111111111 0.0899 6 C -1.9000 -0.5952 0.5377 C.ar 1 UNL111111111 -0.0123 7 C 0.7945 -1.1930 0.1311 C.ar 1 UNL111111111 -0.1165 8 C -3.3618 -0.3392 0.7417 C.3 1 UNL111111111 -0.2684 9 C 1.4155 1.2181 0.1800 C.2 1 UNL111111111 0.4589 10 C -1.4837 -1.9170 0.4137 C.ar 1 UNL111111111 -0.1521 11 C 2.8362 0.8371 -0.0331 C.ar 1 UNL111111111 -0.1134 12 C 3.2194 -0.4988 -0.1627 C.ar 1 UNL111111111 -0.1156 13 C -0.1382 -2.2197 0.2102 C.ar 1 UNL111111111 -0.1076 14 C 2.2101 -1.5777 -0.0887 C.2 1 UNL111111111 0.4495 15 C -4.0364 -0.0353 -0.6011 C.3 1 UNL111111111 -0.3796 16 C -1.3952 1.8690 0.5933 C.3 1 UNL111111111 -0.4600 17 C 3.7974 1.8446 -0.1007 C.ar 1 UNL111111111 -0.0976 18 C 4.5586 -0.8298 -0.3581 C.ar 1 UNL111111111 -0.0954 19 C -5.5040 0.2615 -0.4155 C.2 1 UNL111111111 0.4974 20 C 5.1395 1.5130 -0.2928 C.ar 1 UNL111111111 -0.1368 21 C 5.5197 0.1798 -0.4217 C.ar 1 UNL111111111 -0.1384 22 C -6.2731 0.5960 -1.6596 C.3 1 UNL111111111 -0.5566 23 H -3.8622 -1.2063 1.2249 H 1 UNL111111111 0.1640 24 H -3.5380 0.4915 1.4596 H 1 UNL111111111 0.1695 25 H -2.2107 -2.7271 0.4769 H 1 UNL111111111 0.1590 26 H 0.1864 -3.2601 0.1144 H 1 UNL111111111 0.1790 27 H -3.9095 -0.8912 -1.2949 H 1 UNL111111111 0.1695 28 H -3.5348 0.8204 -1.0986 H 1 UNL111111111 0.1721 29 H -1.1165 2.4642 -0.2943 H 1 UNL111111111 0.1804 30 H -2.4725 2.0000 0.7424 H 1 UNL111111111 0.1537 31 H -0.8923 2.3635 1.4452 H 1 UNL111111111 0.1850 32 H 3.4930 2.8903 -0.0009 H 1 UNL111111111 0.1765 33 H 4.8464 -1.8798 -0.4593 H 1 UNL111111111 0.1760 34 H 5.8894 2.3018 -0.3411 H 1 UNL111111111 0.1547 35 H 6.5675 -0.0774 -0.5714 H 1 UNL111111111 0.1552 36 H -7.2861 0.9533 -1.4166 H 1 UNL111111111 0.1821 37 H -5.7824 1.3768 -2.2530 H 1 UNL111111111 0.1719 38 H -6.3906 -0.2865 -2.3029 H 1 UNL111111111 0.1757 @BOND 1 1 9 2 2 2 14 2 3 3 19 2 4 4 5 ar 5 4 7 ar 6 4 9 1 7 5 6 ar 8 5 16 1 9 6 8 1 10 6 10 ar 11 7 13 ar 12 7 14 1 13 8 15 1 14 8 23 1 15 8 24 1 16 9 11 1 17 10 13 ar 18 10 25 1 19 11 12 ar 20 11 17 ar 21 12 14 1 22 12 18 ar 23 13 26 1 24 15 19 1 25 15 27 1 26 15 28 1 27 16 29 1 28 16 30 1 29 16 31 1 30 17 20 ar 31 17 32 1 32 18 21 ar 33 18 33 1 34 19 22 1 35 20 21 ar 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1