HMDB0296279 RDKit 3D DG(20:0/PGE2/0:0) 127127 0 0 0 0 0 0 0 0999 V2000 -14.6899 0.5111 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2875 0.6543 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2642 1.5056 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1128 1.8935 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9799 1.0360 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8586 0.2160 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2508 -0.8375 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1635 -1.6010 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0427 -0.7458 -2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3561 -0.0852 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1999 0.7927 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 0.0281 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5968 -1.0397 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 -1.9171 -1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2569 -1.3238 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4952 -0.5978 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 -1.4495 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -0.6749 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -0.1270 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -1.1735 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -2.3266 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -0.9239 0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -1.9445 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -1.5355 0.6224 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3554 -1.0886 2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -0.0457 2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -0.3745 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 -0.3778 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -1.4064 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0012 0.7929 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 1.9957 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 1.8547 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9545 1.6904 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 1.7213 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1861 1.9461 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8392 0.7130 -1.4252 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0569 0.9301 -2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2287 0.7563 -3.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4569 1.3925 -3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1717 0.5369 -2.0352 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4227 1.0617 -1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2305 0.5806 -0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3928 -0.6953 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7268 -0.7715 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8861 -2.0215 1.9228 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1644 -3.1237 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8791 -1.8566 3.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2669 -1.5149 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4834 -0.2351 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9941 -0.0311 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1896 1.2724 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8031 1.4978 3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0090 -0.1797 3.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6979 0.0488 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2832 1.0659 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3751 -0.4102 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2593 2.5001 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3342 1.1687 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0444 2.5764 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3141 2.7357 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9379 0.3802 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2223 1.7339 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1915 -0.3072 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0075 0.8871 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9856 -1.5788 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7282 -0.3721 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8204 -2.4021 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6990 -2.1259 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3345 0.0225 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3534 -1.4307 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0734 -0.7442 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0969 0.6436 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5176 1.6517 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7246 1.1728 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 0.7556 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5600 -0.3007 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -0.5476 -0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4760 -1.6897 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3959 -2.7998 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9730 -2.4051 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 -2.1398 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -0.6181 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -0.2715 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 0.3250 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0856 -1.8355 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 -2.3586 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -1.3470 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 0.1345 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 0.5223 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 0.5035 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -2.9283 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 -1.9898 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 -2.3507 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 -0.7919 2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.9568 2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8071 0.7529 2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 0.9851 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 0.4525 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 2.9248 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 2.2471 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 2.6787 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0496 0.9417 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 1.4847 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9897 1.5443 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 2.3019 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9646 2.8002 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2582 -0.1835 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 2.4628 -2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8675 1.1878 -4.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2578 -0.4918 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7998 1.4438 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4893 1.4344 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2248 -1.6364 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8928 0.1813 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8783 -2.2722 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1169 -3.2951 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5379 -1.0724 3.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8869 -2.7909 3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8294 -1.3860 3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8163 -2.3699 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1135 0.6416 2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0761 -0.3349 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5371 0.0633 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3848 -0.8911 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2418 1.6085 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9432 1.0538 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5258 2.0676 1.2613 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 7 8 1 0 8 9 1 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 42 36 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 6 64 1 0 7 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 9 70 1 0 10 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 12 76 1 0 13 77 1 0 13 78 1 0 14 79 1 0 14 80 1 0 15 81 1 0 15 82 1 0 16 83 1 0 16 84 1 0 17 85 1 0 17 86 1 0 18 87 1 0 18 88 1 0 19 89 1 0 19 90 1 0 23 91 1 0 23 92 1 0 24 93 1 1 25 94 1 0 25 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 6 39108 1 0 39109 1 0 40110 1 6 41111 1 0 42112 1 1 43113 1 0 44114 1 0 45115 1 1 46116 1 0 47117 1 0 47118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 50123 1 0 50124 1 0 51125 1 0 51126 1 0 51127 1 0 M END