HMDB0036930 RDKit 3D Grandiflorolic acid 53 56 0 0 0 0 0 0 0 0999 V2000 4.1573 0.9155 1.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 0.4028 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -0.9615 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -1.8764 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -1.4024 1.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -0.9948 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 -0.8816 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.8024 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 -1.5444 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -1.3579 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 0.0534 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 1.0187 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 1.9810 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 1.8753 1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 3.1385 1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 1.3111 2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 0.4424 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 1.4733 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 0.8353 -1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.0773 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -0.6271 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 1.0208 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 1.5111 1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 0.3182 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.9176 2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 -1.4010 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -1.9077 2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -2.8955 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -2.3163 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 -0.6747 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9899 -1.9440 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -1.3476 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -2.7966 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 -1.9192 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -1.2537 1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -2.6571 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 -2.1052 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -1.5433 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4639 0.2394 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 0.1131 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 1.3152 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 2.6646 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 2.4610 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 1.6955 2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 0.3174 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 2.1440 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 2.1739 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 1.6898 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 0.2604 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 -1.5449 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5996 0.0691 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 1.9155 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 2.4039 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 2 1 0 21 3 1 0 20 6 1 0 17 7 1 0 1 24 1 0 1 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 13 41 1 0 13 42 1 0 13 43 1 0 16 44 1 0 17 45 1 0 18 46 1 0 18 47 1 0 19 48 1 0 19 49 1 0 21 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 M END