HMDB0030429 RDKit 3D Linalyl hexanoate 46 45 0 0 0 0 0 0 0 0999 V2000 -0.0284 2.6786 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 1.5138 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 0.8550 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 1.9240 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 0.0602 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 1.0516 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 0.6321 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -0.5047 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 -1.7425 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -0.6074 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.0155 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.7066 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -0.5849 1.9923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -1.6166 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -1.7209 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 -0.4397 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.1793 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 -0.6986 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 3.1661 -2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 3.1555 -0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 1.0259 -2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 1.6262 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 2.1784 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 2.8639 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -0.5891 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 -0.5800 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 1.6511 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.8692 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 1.4682 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -2.6092 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -1.7255 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -2.0104 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5446 0.3593 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 -1.3528 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 -0.9065 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -2.6445 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -1.3713 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 -2.1477 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 -2.4490 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.5888 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.2792 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 1.0989 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 0.5644 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 -1.6783 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5094 -0.8163 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5215 -0.1252 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 3 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 4 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 7 29 1 0 9 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 10 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 17 42 1 0 17 43 1 0 18 44 1 0 18 45 1 0 18 46 1 0 M END