HMDB0010356 RDKit 3D Estriol 3-sulfate 16-glucuronide 69 73 0 0 0 0 0 0 0 0999 V2000 1.1456 2.6435 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 1.6999 0.8895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3858 1.2917 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 0.6638 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -0.3087 1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5006 -0.5710 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -0.0142 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8001 -0.3231 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1693 -1.1640 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5183 -1.4087 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4973 -0.4798 -0.6564 S 0 0 0 0 0 6 0 0 0 0 0 0 7.7232 0.2742 -1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 0.5152 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5932 -1.5411 -1.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -1.7037 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8105 -1.4186 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 -2.0580 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 -1.3088 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -0.0182 -0.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0613 0.4101 0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6461 0.8533 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 1.5254 -0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7163 0.5250 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 0.5582 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -0.5318 -1.4893 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -1.5645 -0.8792 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7713 -2.8174 -1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -3.8571 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 -2.8079 -2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3501 -1.2096 -0.6305 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7254 -1.8403 0.5543 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 0.2866 -0.3695 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6364 0.9619 -1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 0.7508 0.2766 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9635 0.0557 1.4757 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 2.2231 0.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1909 3.6028 0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 2.2832 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 2.9054 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 3.6072 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 2.1780 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.5809 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 1.5117 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 0.1284 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.3105 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2522 0.6648 2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 0.1477 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2913 -1.8085 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -2.3610 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -3.1110 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -2.1298 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.9570 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -1.0286 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 0.6898 -0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5084 -0.3787 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.5455 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.0445 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 2.2206 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 1.4524 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 -1.7509 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 -3.6779 -3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0265 -1.5362 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5289 -1.4435 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2666 0.4642 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 1.8805 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2319 1.8428 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8753 0.7124 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 1.9903 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 3.8377 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 26 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 22 36 1 0 36 37 1 0 20 2 1 0 34 24 1 0 36 2 1 0 19 5 1 0 16 6 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 5 45 1 1 7 46 1 0 8 47 1 0 14 48 1 0 15 49 1 0 17 50 1 0 17 51 1 0 18 52 1 0 18 53 1 0 19 54 1 6 20 55 1 1 21 56 1 0 21 57 1 0 22 58 1 6 24 59 1 0 26 60 1 1 29 61 1 0 30 62 1 6 31 63 1 0 32 64 1 1 33 65 1 0 34 66 1 1 35 67 1 0 36 68 1 1 37 69 1 0 M END