HMDB0296623 RDKit 3D DG(21:0/PGE1/0:0) 132132 0 0 0 0 0 0 0 0999 V2000 16.0532 -2.2472 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4759 -1.9116 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2517 -2.0281 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2135 -1.0359 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9768 -1.0610 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 -0.1234 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3382 1.3048 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2875 2.2812 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7266 2.0566 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 3.0573 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 3.2378 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5376 2.1715 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 0.9339 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 -0.0092 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -0.3990 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -1.3207 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -1.7840 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.8454 -2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 0.0827 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 1.0593 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 1.9790 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 2.7767 0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6203 1.9237 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 2.6408 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 2.3144 0.2637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9607 2.4419 1.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 1.4542 2.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 1.0326 0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 0.9115 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 1.9840 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -0.4078 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -0.7727 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6287 -2.0471 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6939 -2.0374 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4183 -3.3542 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5119 -3.4525 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5579 -2.3686 -1.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5693 -2.6119 -2.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2668 -2.7139 -3.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9262 -2.6962 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6398 -3.2072 -0.2282 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3830 -4.5732 -0.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 -2.4716 0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6654 -1.2545 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3329 -0.0358 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7055 1.1634 1.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3634 2.3164 0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1227 1.1699 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1312 1.1297 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0838 2.2710 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1691 2.1595 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5332 2.1530 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5690 -1.3870 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9647 -2.4918 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4245 -3.1607 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7690 -0.8277 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3015 -2.5626 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7988 -3.0426 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5000 -1.8367 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6391 0.0055 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9484 -1.3115 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2247 -0.8276 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5250 -2.0907 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5829 -0.3829 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0476 -0.2603 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2329 1.4341 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7079 1.5277 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6794 3.3281 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4550 2.2149 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3856 1.0406 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6152 2.2140 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2318 4.0656 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4047 2.8890 -2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 4.1907 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9344 3.6268 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 2.6533 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 1.9255 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 0.3464 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 1.2177 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1714 -0.9036 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0293 0.4936 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 0.4223 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -1.0128 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -1.0500 0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -2.3068 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 -2.4288 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 -2.5800 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -0.3008 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -1.4988 -2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 0.6092 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -0.5528 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 1.7455 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 0.6574 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 2.5736 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 3.7645 -0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3623 3.0698 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 3.4583 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 2.5053 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 0.6004 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8779 -0.2233 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 -1.1239 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.9291 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 0.0862 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 -2.9343 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1519 -2.1621 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 -1.2498 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3201 -1.7620 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7069 -4.1966 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8359 -3.5827 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1580 -3.4262 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0320 -4.4172 -1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0939 -1.4183 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5334 -3.3941 -2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3524 -1.6777 -1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4739 -2.9260 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9655 -5.0414 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8302 -3.1632 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2522 -1.3599 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7668 0.1367 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0236 1.1704 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4428 2.6388 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3342 0.3729 2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3140 2.1456 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8773 0.2032 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1559 0.9386 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2481 3.2183 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0914 2.3594 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0181 3.0245 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0656 1.2452 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4268 2.5522 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9615 1.1196 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2594 2.7762 -1.2698 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 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 25 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 2 0 38 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 43 37 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 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 0 24 95 1 0 25 96 1 1 26 97 1 0 26 98 1 0 27 99 1 0 31100 1 0 31101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 6 40113 1 0 40114 1 0 41115 1 1 42116 1 0 43117 1 1 44118 1 0 45119 1 0 46120 1 1 47121 1 0 48122 1 0 48123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 51128 1 0 51129 1 0 52130 1 0 52131 1 0 52132 1 0 M END