HMDB0013062 RDKit 3D S-(PGA2)-glutathione 91 91 0 0 0 0 0 0 0 0999 V2000 -5.2045 6.4896 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 5.4398 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 4.0549 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 3.7764 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 2.4622 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 2.2020 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 2.2202 2.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 0.9970 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 0.2874 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.8710 0.7964 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0756 -0.7252 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 0.7080 0.2521 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 0.6261 -0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 1.5085 -0.5785 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0509 1.3799 0.7267 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 1.8866 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 2.5423 0.2562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9232 1.6268 2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 1.2929 2.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 2.1452 2.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7175 1.3224 2.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 2.2353 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 3.3002 -0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 1.0497 -0.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 1.1958 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 2.0944 -1.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -0.1651 -1.8014 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -0.5680 -2.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8868 0.0179 -3.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 0.7298 -4.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9047 -0.2163 -4.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -0.8114 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 -1.6841 -1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -1.8763 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -2.1614 0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7757 -2.9981 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -2.6845 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 -3.5085 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 -4.6502 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9554 -6.0082 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3798 -6.3725 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 -7.7794 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5743 -8.3099 0.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3124 -8.4551 1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 7.4953 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 6.1603 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 6.6125 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1674 5.7008 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3791 5.4519 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5494 3.3474 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6008 4.2010 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 4.6288 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5772 3.8446 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 2.4773 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 1.6637 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 3.1062 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 1.4607 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 0.6791 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.6462 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 -1.0008 1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -1.6819 0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -0.4181 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 1.0645 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 2.6194 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 0.8527 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 2.5235 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2858 0.7739 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 0.2356 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5421 1.0718 3.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 3.1116 2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1021 1.6922 3.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4819 0.3275 2.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8341 0.6945 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2327 -0.9427 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -0.1044 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -1.6567 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7839 -0.6097 -4.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 -1.3204 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 0.1701 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -2.8081 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 -3.1713 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 -4.0762 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 -1.8828 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -3.3395 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -4.6152 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 -4.5831 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -6.2057 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -6.8012 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9772 -6.3938 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 -5.7010 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -9.0468 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 14 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 11 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 35 10 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 9 59 1 0 10 60 1 1 11 61 1 0 13 62 1 0 13 63 1 0 14 64 1 6 15 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 20 70 1 1 21 71 1 0 21 72 1 0 24 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 31 77 1 0 32 78 1 0 32 79 1 0 35 80 1 6 36 81 1 0 36 82 1 0 37 83 1 0 38 84 1 0 39 85 1 0 39 86 1 0 40 87 1 0 40 88 1 0 41 89 1 0 41 90 1 0 44 91 1 0 M END