HMDB0001425 RDKit 3D Estrone sulfate 46 49 0 0 0 0 0 0 0 0999 V2000 -2.8419 0.5273 1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -0.4478 0.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3489 -1.7735 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -1.7465 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -0.9310 -0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1482 -0.5955 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -1.4940 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 -1.2249 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -0.0357 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 0.1941 0.8964 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4575 -0.2311 -0.0691 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1879 -0.0778 -1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -1.6758 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7903 0.6898 0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.8701 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 0.5920 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9939 1.6414 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 1.0980 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 0.3998 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4277 0.0744 -0.7491 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3385 1.1952 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7091 0.6522 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -0.5406 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.3819 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 0.1988 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 0.5581 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 1.5112 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -2.1200 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 -2.5135 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -2.7991 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 -1.4348 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 -1.4732 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 -2.4402 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -1.9383 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 0.7710 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 1.8014 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8543 2.5372 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 1.9393 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.3510 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 1.9593 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 0.9971 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -0.7466 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.1391 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 1.3094 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 1.4357 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 0.3757 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 2 0 20 2 1 0 23 2 1 0 19 5 1 0 16 6 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 6 7 33 1 0 8 34 1 0 14 35 1 0 15 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 41 1 1 20 42 1 6 21 43 1 0 21 44 1 0 22 45 1 0 22 46 1 0 M END