HMDB0267027 RDKit 3D PA(a-17:0/PGE2) 123123 0 0 0 0 0 0 0 0999 V2000 -15.3099 4.7443 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0234 3.2714 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5108 2.9818 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3495 1.5123 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9556 0.9925 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1988 1.2874 0.9903 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0936 2.6525 1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8570 0.6355 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5861 -0.5127 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2326 -1.1756 0.5601 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4954 -2.5363 1.1705 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6859 -2.8016 2.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 -3.5259 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8816 -2.7947 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7656 -3.2765 -2.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6136 -1.4022 -0.7674 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1088 -1.1228 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 -2.0199 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -1.6518 1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 -0.2620 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 0.0903 1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -0.0159 0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 -1.3382 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 -2.4267 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -1.4072 -0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 -2.6245 -1.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7967 -2.9412 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 -1.8542 -1.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -1.8447 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 -2.8536 -0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -0.7520 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -0.9371 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 -1.0747 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 0.0903 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 1.3688 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4199 1.2410 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 0.8884 2.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3575 0.7057 2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0710 1.9567 1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5825 1.7646 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0611 0.6499 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5527 0.4558 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3399 1.6744 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0249 1.9733 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8053 1.3807 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3064 0.2191 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -2.5102 -2.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 -2.1779 -3.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9451 -2.0914 -5.1130 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4932 -3.3814 -5.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 -0.7664 -5.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -1.8314 -5.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.7603 4.9065 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0312 5.0876 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3632 5.2930 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3641 2.9758 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5053 2.6612 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9832 3.5870 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1830 3.3446 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9843 1.1136 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8249 1.0245 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4035 1.3747 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0463 -0.1301 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8455 0.9075 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1053 2.8253 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0532 1.1402 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3281 -1.0547 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5581 -0.5805 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5500 -2.5831 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -1.9360 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 -4.3896 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3224 -3.9890 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 -0.6790 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7046 -1.4813 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -0.0583 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6494 -3.1025 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -2.4814 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -0.0048 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0496 0.4665 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -0.5532 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 1.1344 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 0.4145 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.6634 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -3.4312 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -3.8998 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -2.9646 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.2361 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 -0.6465 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -0.1236 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -1.8784 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -1.9758 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -1.2803 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 -0.2033 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.2635 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 2.1512 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 1.6713 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 0.5266 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 2.2387 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 1.6292 2.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4289 -0.1230 2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6168 -0.1621 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6545 0.3765 3.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8029 2.7486 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8098 2.2797 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7576 1.5833 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0196 2.7270 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6083 -0.3319 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7316 0.8481 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7904 0.0243 2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8375 -0.3352 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0902 2.5769 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1146 2.5997 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8320 2.4299 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7514 1.0206 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9534 1.1422 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4604 2.2573 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7212 -0.0047 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3912 0.3735 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2534 -0.6924 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 -1.7843 -3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -3.4933 -3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -0.0050 -4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -0.8918 -5.4179 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 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 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 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 26 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 16 10 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 1 7 65 1 0 8 66 1 0 9 67 1 0 10 68 1 1 11 69 1 1 12 70 1 0 13 71 1 0 13 72 1 0 16 73 1 6 17 74 1 0 17 75 1 0 18 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 26 84 1 1 27 85 1 0 27 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 46119 1 0 47120 1 0 47121 1 0 51122 1 0 52123 1 0 M END