HMDB0012623 RDKit 3D 2-Hydroxyestrone-1-S-glutathione 78 81 0 0 0 0 0 0 0 0999 V2000 -3.8205 0.9940 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 -0.4351 1.7055 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2735 -1.4274 2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 -1.3490 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0891 -1.2385 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -2.0334 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -3.0137 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4165 -3.7192 -2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 -3.4588 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -4.1761 -2.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -2.4775 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -2.2053 -0.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 -1.7533 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.5230 0.8184 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 1.1012 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 1.4198 -0.8059 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3137 1.2557 -0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 2.2215 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 3.1737 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 2.2065 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 3.1795 2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 3.2015 3.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4980 3.6192 2.2258 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4978 4.0548 4.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2646 5.0301 4.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6317 3.7756 5.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 0.8639 -2.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 0.2284 -2.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 0.9966 -2.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.4679 -4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 0.8149 -4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 1.4581 -4.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 0.4365 -6.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 -3.3235 -1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -1.9932 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 -1.7140 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 -0.6581 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8772 -1.0585 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4742 -1.3905 1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5643 -0.7139 2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 -0.4462 3.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 1.4031 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 0.9709 3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 1.5830 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0801 -1.1019 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6157 -2.4592 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 -2.2583 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -0.4828 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -0.1544 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -4.4988 -2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -3.9626 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 -1.5040 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 1.3756 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 1.8687 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8975 2.5658 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 0.4778 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 1.1943 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 2.4779 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8546 4.1745 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 2.8860 3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 2.1282 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3573 3.9141 2.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 2.9522 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 2.7975 5.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 1.5150 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.6392 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 0.9072 -4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 -0.5539 -6.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1719 -4.0423 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -3.6717 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.2403 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -2.1722 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -2.6702 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 0.3092 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0472 -1.8391 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 -0.1613 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5177 -2.4750 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 -1.0047 1.4739 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 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 16 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 7 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 37 2 1 0 40 2 1 0 36 5 1 0 13 6 1 0 1 42 1 0 1 43 1 0 1 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 8 50 1 0 10 51 1 0 12 52 1 0 15 53 1 0 15 54 1 0 16 55 1 6 17 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 1 23 62 1 0 23 63 1 0 26 64 1 0 29 65 1 0 30 66 1 0 30 67 1 0 33 68 1 0 34 69 1 0 34 70 1 0 35 71 1 0 35 72 1 0 36 73 1 0 37 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 39 78 1 0 M END