HMDB0035718 RDKit 3D Isocyperol 40 41 0 0 0 0 0 0 0 0999 V2000 3.4719 1.1972 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.5773 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 0.1655 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 0.2892 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -1.1614 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -1.3470 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -1.0459 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -2.1526 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 -1.1835 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2619 -0.4602 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.0222 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8222 1.6129 -0.6538 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 1.2581 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 2.3110 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 0.2705 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.7397 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 1.5389 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 1.3842 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6028 -0.7332 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 -0.0021 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 0.9740 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 0.8538 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -1.3459 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7676 -1.8611 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -0.7675 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 -2.4183 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -2.0191 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5767 -3.1002 0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 -2.2012 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 -2.2345 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.6732 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 -0.6880 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 -0.8469 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 1.5302 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 2.5668 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 3.0088 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 2.5824 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 0.1326 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 0.3893 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 1.8376 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 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 11 13 1 0 13 14 2 3 13 15 1 0 15 16 1 0 16 4 1 0 15 7 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 16 40 1 0 M END