@MOLECULE 2-hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6580 -2.2980 -0.2063 O.3 1 UNL1111111111 -0.3851 2 O 2.8309 1.9029 -0.2846 O.3 1 UNL1111111111 -0.4484 3 O 3.5679 -1.2106 -1.4224 O.2 1 UNL1111111111 -0.4190 4 O -1.8100 -2.4112 -0.0413 O.2 1 UNL1111111111 -0.4876 5 O -2.0868 2.9346 -0.0347 O.2 1 UNL1111111111 -0.3918 6 O -4.3717 -2.5834 0.1002 O.3 1 UNL1111111111 -0.4621 7 O -6.8668 1.3269 0.2500 O.3 1 UNL1111111111 -0.4532 8 C 5.3396 -1.1742 0.7957 C.3 1 UNL1111111111 -0.2490 9 C -0.6450 -0.3665 -0.1168 C.ar 1 UNL1111111111 -0.2947 10 C 3.8164 -1.1413 0.9520 C.3 1 UNL1111111111 -0.3777 11 C -0.7107 1.0318 -0.1159 C.ar 1 UNL1111111111 0.0476 12 C 1.8061 -0.1921 -0.2575 C.ar 1 UNL1111111111 -0.4088 13 C 5.8828 0.2227 0.4696 C.3 1 UNL1111111111 -0.2750 14 C 0.6302 -0.9588 -0.2047 C.ar 1 UNL1111111111 0.4112 15 C -3.1536 -0.5052 0.0313 C.ar 1 UNL1111111111 -0.3787 16 C 3.1343 -0.8523 -0.3572 C.2 1 UNL1111111111 0.5040 17 C -3.2560 0.8939 0.0364 C.ar 1 UNL1111111111 0.0404 18 C -1.8590 -1.1902 -0.0446 C.2 1 UNL1111111111 0.5399 19 C -2.0294 1.7279 -0.0393 C.2 1 UNL1111111111 0.4233 20 C 1.6837 1.1952 -0.2480 C.ar 1 UNL1111111111 0.3968 21 C 0.4264 1.8192 -0.1855 C.ar 1 UNL1111111111 -0.3363 22 C 7.4118 0.1984 0.3607 C.3 1 UNL1111111111 -0.2510 23 C -4.3503 -1.2508 0.1040 C.ar 1 UNL1111111111 0.4283 24 C -4.4730 1.5423 0.1101 C.ar 1 UNL1111111111 -0.3292 25 C 7.9517 1.5917 0.0383 C.3 1 UNL1111111111 -0.4385 26 C -5.6450 0.7596 0.1802 C.ar 1 UNL1111111111 0.3672 27 C -5.6079 -0.6248 0.1788 C.ar 1 UNL1111111111 -0.3632 28 H 5.6251 -1.8853 -0.0066 H 1 UNL1111111111 0.1555 29 H 5.8025 -1.5544 1.7267 H 1 UNL1111111111 0.1374 30 H 3.4467 -2.1164 1.3347 H 1 UNL1111111111 0.1677 31 H 3.5291 -0.3995 1.7265 H 1 UNL1111111111 0.1708 32 H 5.4387 0.5857 -0.4799 H 1 UNL1111111111 0.1511 33 H 5.5690 0.9478 1.2407 H 1 UNL1111111111 0.1352 34 H 7.8549 -0.1718 1.3027 H 1 UNL1111111111 0.1314 35 H 7.7219 -0.5172 -0.4249 H 1 UNL1111111111 0.1379 36 H 0.3398 2.9055 -0.1924 H 1 UNL1111111111 0.1923 37 H -4.5264 2.6321 0.1120 H 1 UNL1111111111 0.1864 38 H 7.5477 1.9640 -0.9104 H 1 UNL1111111111 0.1450 39 H 7.6849 2.3158 0.8163 H 1 UNL1111111111 0.1399 40 H 9.0435 1.5855 -0.0460 H 1 UNL1111111111 0.1411 41 H -6.5136 -1.2237 0.2297 H 1 UNL1111111111 0.2040 42 H 1.5409 -2.6721 -0.4758 H 1 UNL1111111111 0.3303 43 H 2.6737 2.8852 -0.3200 H 1 UNL1111111111 0.3427 44 H -3.4191 -2.9645 0.0360 H 1 UNL1111111111 0.3863 45 H -6.8307 2.3181 0.2406 H 1 UNL1111111111 0.3352 @BOND 1 1 14 1 2 1 42 1 3 2 20 1 4 2 43 1 5 3 16 2 6 4 18 2 7 5 19 2 8 6 23 1 9 6 44 1 10 7 26 1 11 7 45 1 12 8 10 1 13 8 13 1 14 8 28 1 15 8 29 1 16 9 11 ar 17 9 14 ar 18 9 18 1 19 10 16 1 20 10 30 1 21 10 31 1 22 11 19 1 23 11 21 ar 24 12 14 ar 25 12 16 1 26 12 20 ar 27 13 22 1 28 13 32 1 29 13 33 1 30 15 17 ar 31 15 18 1 32 15 23 ar 33 17 19 1 34 17 24 ar 35 20 21 ar 36 21 36 1 37 22 25 1 38 22 34 1 39 22 35 1 40 23 27 ar 41 24 26 ar 42 24 37 1 43 25 38 1 44 25 39 1 45 25 40 1 46 26 27 ar 47 27 41 1