HMDB0304443 RDKit 3D octanoate 25 24 0 0 0 0 0 0 0 0999 V2000 -3.6358 0.8442 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -0.1049 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -0.0509 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.0415 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -1.1182 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 0.1638 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -0.0590 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 1.1827 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 1.2183 0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 2.3344 -0.6283 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.5633 0.2801 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 1.6548 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 1.2362 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -1.1567 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 0.1348 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 0.9734 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.3613 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 -2.0500 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.8712 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.8653 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -1.5007 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6037 0.4915 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2606 0.9571 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -0.8250 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 -0.4665 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 7 24 1 0 7 25 1 0 M CHG 1 10 -1 M END