HMDB0032302 RDKit 3D Heptanal propyleneglycol acetal 32 32 0 0 0 0 0 0 0 0999 V2000 4.1115 0.1666 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -0.3863 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 0.7470 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 0.2368 -1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 -0.6922 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2193 0.0376 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 -0.8817 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -1.3491 -0.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -0.8102 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 0.4158 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 0.9512 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -0.1445 1.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 1.1214 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4369 0.3384 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 -0.6321 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -1.0401 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -0.9554 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 1.4100 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 1.3835 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -0.2851 -2.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.0848 -2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 -1.5874 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -1.1370 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 0.9270 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 0.3554 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 -1.7437 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -1.4839 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9179 -0.5364 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 1.2222 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1862 2.0519 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 0.5116 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 0.7043 0.5613 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 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 7 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 11 32 1 0 M END