@MOLECULE 7-hydroxyemodin 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1418 2.4731 0.0296 O.2 1 UNL1111 -0.4870 2 O -0.4627 -2.8719 -0.0052 O.2 1 UNL1111 -0.4022 3 O -2.6458 2.6361 -0.0363 O.3 1 UNL1111 -0.3961 4 O 2.4216 2.3781 0.0031 O.3 1 UNL1111 -0.4953 5 O 4.6723 0.8178 -0.0064 O.3 1 UNL1111 -0.4644 6 O 4.4134 -1.9188 0.0012 O.3 1 UNL1111 -0.4319 7 C -1.6186 -0.8269 -0.0001 C.ar 1 UNL1111 -0.0146 8 C -1.5323 0.5743 -0.0032 C.ar 1 UNL1111 -0.2585 9 C 0.9852 0.4292 -0.0001 C.ar 1 UNL1111 -0.3117 10 C 0.9282 -0.9758 -0.0042 C.ar 1 UNL1111 -0.0330 11 C -0.2321 1.2540 0.0078 C.2 1 UNL1111 0.5321 12 C -0.3856 -1.6656 -0.0034 C.2 1 UNL1111 0.4421 13 C -2.8427 -1.4744 0.0066 C.ar 1 UNL1111 -0.2253 14 C -2.7372 1.2934 -0.0089 C.ar 1 UNL1111 0.3514 15 C 2.2417 1.0504 -0.0006 C.ar 1 UNL1111 0.3066 16 C -4.0388 -0.7345 0.0123 C.ar 1 UNL1111 0.1563 17 C 2.0750 -1.7483 -0.0062 C.ar 1 UNL1111 -0.2050 18 C -3.9878 0.6520 0.0035 C.ar 1 UNL1111 -0.3559 19 C 3.4221 0.2786 -0.0011 C.ar 1 UNL1111 0.0184 20 C 3.3314 -1.1134 -0.0026 C.ar 1 UNL1111 0.2639 21 C -5.3462 -1.4443 0.0088 C.3 1 UNL1111 -0.4692 22 H -2.8789 -2.5665 0.0073 H 1 UNL1111 0.1859 23 H 2.0258 -2.8407 -0.0087 H 1 UNL1111 0.2014 24 H -4.9001 1.2398 0.0026 H 1 UNL1111 0.1684 25 H -5.6849 -1.6317 -1.0239 H 1 UNL1111 0.1729 26 H -5.2948 -2.4234 0.5087 H 1 UNL1111 0.1678 27 H -6.1412 -0.8730 0.5083 H 1 UNL1111 0.1630 28 H -3.5352 3.0762 0.0151 H 1 UNL1111 0.3188 29 H 1.5057 2.8545 0.0281 H 1 UNL1111 0.3984 30 H 4.6162 1.8101 0.0704 H 1 UNL1111 0.3556 31 H 5.2582 -1.3867 0.0134 H 1 UNL1111 0.3471 @BOND 1 1 11 2 2 2 12 2 3 3 14 1 4 3 28 1 5 4 15 1 6 4 29 1 7 5 19 1 8 5 30 1 9 6 20 1 10 6 31 1 11 7 8 ar 12 7 12 1 13 7 13 ar 14 8 11 1 15 8 14 ar 16 9 10 ar 17 9 11 1 18 9 15 ar 19 10 12 1 20 10 17 ar 21 13 16 ar 22 13 22 1 23 14 18 ar 24 15 19 ar 25 16 18 ar 26 16 21 1 27 17 20 ar 28 17 23 1 29 18 24 1 30 19 20 ar 31 21 25 1 32 21 26 1 33 21 27 1