HMDB0001926 RDKit 3D 17a-Ethynylestradiol 46 49 0 0 0 0 0 0 0 0999 V2000 4.0504 -2.4683 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7351 -1.3118 -0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 0.1001 -0.7409 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0141 0.9122 -1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.5680 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 0.7662 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -0.0737 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0654 0.2035 0.6100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6428 0.0598 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 0.6040 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 0.1486 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.4298 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 0.0439 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2855 0.3079 -0.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -0.6228 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -0.8859 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 -0.5072 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 -0.8228 -0.2742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2547 -0.8454 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.7771 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 0.2424 -0.8885 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5306 1.6412 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 -3.4939 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 0.8717 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 1.5045 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.2471 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 1.8479 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.4814 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.1329 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 1.1937 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -0.9660 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 0.7166 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 0.2241 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 1.7160 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 0.9525 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 0.7786 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 -0.9274 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -1.4150 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -1.8050 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -0.0603 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 -1.8165 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 -0.4367 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -1.7695 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 1.6227 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1829 2.2957 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 2.1525 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 2 1 1 3 4 1 0 3 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 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 21 3 1 0 21 7 1 0 18 8 1 0 17 11 1 0 1 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 1 8 30 1 6 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 12 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 18 39 1 1 19 40 1 0 19 41 1 0 20 42 1 0 20 43 1 0 22 44 1 0 22 45 1 0 22 46 1 0 M END