HMDB0032316 RDKit 3D Hexanal dihexyl acetal 58 57 0 0 0 0 0 0 0 0999 V2000 -6.4107 1.9574 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 1.9703 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 1.3413 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 1.3990 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5207 0.8115 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 -0.6283 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -1.1425 -0.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 -1.1599 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 -2.6792 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 -3.3185 0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1744 -4.7860 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -5.4864 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1169 -5.3188 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4537 -0.6520 -1.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 0.2767 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 1.6049 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 2.4385 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 2.6565 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 3.5137 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 4.8397 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 2.2099 1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3905 2.7984 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5721 1.0027 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 3.0004 1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 1.3947 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 1.8370 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 0.2863 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 0.8282 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4739 2.4437 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 0.8390 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 1.3820 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -1.1513 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 -0.7949 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 -0.7396 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -3.0704 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -2.6998 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2573 -2.8143 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -3.2300 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7067 -5.1860 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -4.8867 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -5.0813 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -6.5726 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -4.3275 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -6.0882 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9284 -5.4562 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 0.4933 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 -0.1531 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 1.5750 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 2.1224 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 3.3496 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 1.8555 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 3.2064 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 1.6998 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8229 3.0222 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 3.7205 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 5.6329 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 5.1044 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 4.8100 0.7743 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 11 12 1 0 12 13 1 0 8 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 6 32 1 0 6 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 13 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 20 57 1 0 20 58 1 0 M END