HMDB0030587 RDKit 3D Spinacetin 39 41 0 0 0 0 0 0 0 0999 V2000 4.4780 -2.2507 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -0.9508 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 0.1848 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 0.1726 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 1.2964 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.0983 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -0.1441 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -0.4931 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -1.8334 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7663 -2.2265 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -3.5869 0.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -1.2677 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 -1.6172 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8656 -1.9321 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 0.0788 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 0.9658 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.4824 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.7900 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 2.6827 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 2.1211 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 3.4359 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 2.5026 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 2.5364 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 1.4063 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2028 1.4601 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -2.9931 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -2.4182 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 -2.4188 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -0.8346 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 -2.5398 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -3.9498 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7510 -2.5255 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -2.5556 -1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1539 -1.0244 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 1.9007 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 4.1422 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 3.4218 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4976 3.5090 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 2.3745 -0.3337 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 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 5 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 3 1 0 20 6 2 0 17 8 1 0 1 26 1 0 1 27 1 0 1 28 1 0 4 29 1 0 9 30 1 0 11 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 16 35 1 0 21 36 1 0 22 37 1 0 23 38 1 0 25 39 1 0 M END