HMDB0029645 RDKit 3D Xanthoxylin 26 26 0 0 0 0 0 0 0 0999 V2000 3.9667 -0.7796 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 0.3587 0.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 0.1287 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2122 -1.1112 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -1.3763 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -2.6692 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -0.2852 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -0.3898 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -1.5950 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 0.7103 -0.1678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 1.0115 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 2.1178 -0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 3.4168 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 1.1977 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0363 -0.4661 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 -1.1555 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 -1.5448 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8638 -1.9705 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -3.2106 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.1670 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -1.3185 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -2.2869 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 3.4810 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 3.5184 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 4.1951 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 2.1902 -0.0638 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 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 14 3 1 0 1 15 1 0 1 16 1 0 1 17 1 0 4 18 1 0 6 19 1 0 9 20 1 0 9 21 1 0 9 22 1 0 13 23 1 0 13 24 1 0 13 25 1 0 14 26 1 0 M END