KEGG:C10885 Simplexoside ISISHOST03240423262D 1 1.00000 0.00000 9954 39 44 0 1 0 999 V2000 8.5055 -9.2194 0.0000 C 0 0 2 0 0 0 0 0 0 7.7972 -9.6535 0.0000 C 0 0 2 0 0 0 0 0 0 7.8224 -10.4838 0.0000 C 0 0 1 0 0 0 0 0 0 8.5455 -10.8766 0.0000 O 0 0 0 0 0 0 0 0 0 9.2539 -10.4468 0.0000 C 0 0 1 0 0 0 0 0 0 9.2350 -9.6200 0.0000 C 0 0 1 0 0 0 0 0 0 9.9438 -9.1868 0.0000 O 0 0 0 0 0 0 0 0 0 8.4858 -8.3905 0.0000 O 0 0 0 0 0 0 0 0 0 7.0726 -9.2590 0.0000 O 0 0 0 0 0 0 0 0 0 6.9897 -11.0229 0.0000 O 0 0 0 0 0 0 0 0 0 9.9820 -10.8422 0.0000 C 0 0 0 0 0 0 0 0 0 4.8507 -11.4364 0.0000 C 0 0 0 0 0 0 0 0 0 4.8507 -12.2573 0.0000 C 0 0 0 0 0 0 0 0 0 5.5628 -12.6697 0.0000 C 0 0 0 0 0 0 0 0 0 5.5628 -11.0281 0.0000 C 0 0 0 0 0 0 0 0 0 6.2728 -11.4350 0.0000 C 0 0 0 0 0 0 0 0 0 6.2702 -12.2535 0.0000 C 0 0 0 0 0 0 0 0 0 4.1760 -12.7499 0.0000 C 0 0 1 0 0 0 0 0 0 3.5108 -12.2633 0.0000 O 0 0 0 0 0 0 0 0 0 2.8416 -12.7499 0.0000 C 0 0 0 0 0 0 0 0 0 3.9234 -13.5299 0.0000 C 0 0 2 0 0 0 0 0 0 3.1052 -13.5261 0.0000 C 0 0 1 0 0 0 0 0 0 2.8431 -14.3029 0.0000 C 0 0 2 0 0 0 0 0 0 3.5062 -14.7851 0.0000 O 0 0 0 0 0 0 0 0 0 4.1697 -14.3091 0.0000 C 0 0 0 0 0 0 0 0 0 2.0907 -14.7375 0.0000 C 0 0 0 0 0 0 0 0 0 1.3787 -15.9708 0.0000 C 0 0 0 0 0 0 0 0 0 2.0907 -15.5583 0.0000 C 0 0 0 0 0 0 0 0 0 1.3787 -14.3292 0.0000 C 0 0 0 0 0 0 0 0 0 4.7441 -13.5423 0.0000 H 0 0 0 0 0 0 0 0 0 2.2844 -13.5137 0.0000 H 0 0 0 0 0 0 0 0 0 0.6737 -15.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0.6733 -14.7359 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1040 -14.4851 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5853 -15.1470 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1033 -15.8042 0.0000 O 0 0 0 0 0 0 0 0 0 6.9853 -12.6690 0.0000 O 0 0 0 0 0 0 0 0 0 7.7032 -12.2512 0.0000 C 0 0 0 0 0 0 0 0 0 10.6907 -10.4128 0.0000 O 0 0 0 0 0 0 0 0 0 20 22 1 0 0 0 3 10 1 1 0 0 4 5 1 0 0 0 5 11 1 1 0 0 5 6 1 0 0 0 6 1 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 21 1 0 0 0 23 26 1 6 0 0 6 7 1 6 0 0 12 13 1 0 0 0 13 14 2 0 0 0 32 27 1 0 0 0 27 28 2 0 0 0 28 26 1 0 0 0 26 29 2 0 0 0 29 33 1 0 0 0 14 17 1 0 0 0 21 30 1 6 0 0 16 15 1 0 0 0 22 31 1 6 0 0 15 12 2 0 0 0 1 2 1 0 0 0 18 13 1 6 0 0 1 8 1 1 0 0 16 17 2 0 0 0 2 3 1 0 0 0 2 9 1 6 0 0 3 4 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 32 1 0 0 0 21 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 37 38 1 0 0 0 16 10 1 0 0 0 19 20 1 0 0 0 11 39 1 0 0 0 M END