HMDB0039046 RDKit 3D Daphnoretin methyl ether 41 44 0 0 0 0 0 0 0 0999 V2000 5.3126 -0.7926 -2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -0.5550 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 -0.1539 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 0.0162 -1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 0.4173 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 0.5692 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 0.9790 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4936 1.1456 -1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 0.5359 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -0.6786 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -1.3723 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -0.7759 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -1.4075 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1991 -0.7898 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9380 0.4221 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8054 0.9419 2.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 0.9795 1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 0.4314 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.0811 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 1.1947 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 1.5638 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 1.0294 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 0.6481 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 0.4834 1.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4806 0.0813 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -0.1032 1.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0045 0.0972 2.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 -1.1929 -3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -1.4246 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 0.2197 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9933 -0.1611 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 0.3901 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -1.1596 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 -2.3098 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4622 -2.3545 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1509 -1.2586 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 2.0326 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.6702 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -0.7946 3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0596 0.3773 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 0.9772 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 7 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 3 1 0 23 5 2 0 19 9 1 0 18 12 1 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 0 6 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 14 36 1 0 19 37 1 0 24 38 1 0 27 39 1 0 27 40 1 0 27 41 1 0 M END