HMDB0033820 RDKit 3D Irilone 32 35 0 0 0 0 0 0 0 0999 V2000 0.1986 0.1723 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0457 0.0384 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 -0.0582 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4075 -0.0128 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 -0.9180 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -0.8673 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 0.0748 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 0.0924 0.9954 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 0.9806 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 0.9145 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 -0.2052 -1.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -0.2522 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 -0.1647 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 -0.2200 -1.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -0.1208 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 0.0272 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.0799 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 0.2280 2.1401 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 -0.0159 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 0.0967 0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 -0.0581 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3234 -0.1413 -1.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -1.6438 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -1.5901 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 0.7765 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 1.7003 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 1.6205 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 -0.2864 -2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 -0.3371 -2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 0.3069 2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5281 -1.0240 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7048 0.8067 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 3 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 16 20 1 0 20 21 1 0 21 22 1 0 19 2 1 0 10 4 1 0 19 13 1 0 22 15 1 0 5 23 1 0 6 24 1 0 8 25 1 0 9 26 1 0 10 27 1 0 11 28 1 0 14 29 1 0 18 30 1 0 21 31 1 0 21 32 1 0 M END