HMDB0031268 RDKit 3D Amyl propyl ketone 28 27 0 0 0 0 0 0 0 0999 V2000 4.4998 0.7026 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 0.1864 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 0.0737 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -0.4080 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 -0.5221 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.9631 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 -1.1626 -1.5434 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -1.1688 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 0.1474 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 1.0507 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 1.8034 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 0.2116 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 0.4185 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.8356 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 0.8892 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.5050 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 1.1353 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1234 -1.4199 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 0.2814 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 0.4299 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -1.3379 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8353 -1.8698 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -1.6425 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -0.1001 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 0.6765 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 0.5087 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 1.6591 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 1.7609 -0.7547 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 2 0 6 8 1 0 8 9 1 0 9 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 8 22 1 0 8 23 1 0 9 24 1 0 9 25 1 0 10 26 1 0 10 27 1 0 10 28 1 0 M END