HMDB0037278 RDKit 3D Isoeugenol phenylacetate 39 40 0 0 0 0 0 0 0 0999 V2000 5.4084 -1.2796 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 0.1314 1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 0.9559 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2941 0.7338 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 1.8771 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.8088 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 0.5822 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 0.4800 -1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 0.5316 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 0.6682 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 0.4319 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 0.5177 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 -0.6322 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 -0.5695 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 0.6378 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 1.7740 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 1.7289 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4514 -0.5614 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -1.7691 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -3.0202 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 -0.4521 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -1.4508 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 -1.6504 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -1.8644 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 0.4861 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 1.9915 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 2.8254 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9487 2.7071 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 1.3129 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -0.4621 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 -1.5710 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -1.4655 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 0.7182 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9479 2.7229 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 2.6497 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9311 -3.7921 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -3.2943 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4176 -3.0665 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 -1.3720 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 7 18 1 0 18 19 1 0 19 20 1 0 18 21 2 0 21 4 1 0 17 12 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 3 26 1 0 5 27 1 0 6 28 1 0 11 29 1 0 11 30 1 0 13 31 1 0 14 32 1 0 15 33 1 0 16 34 1 0 17 35 1 0 20 36 1 0 20 37 1 0 20 38 1 0 21 39 1 0 M END