HMDB0299741 RDKit 3D DG(i-18:0/0:0/PGE1) 123123 0 0 0 0 0 0 0 0999 V2000 -15.3582 -0.7395 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6237 0.5771 1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1474 1.0089 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4101 2.3061 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9289 2.7987 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9665 1.9352 -1.9013 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4454 0.6702 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6367 1.8621 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3873 0.8814 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0588 0.7531 0.3021 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4480 0.5897 1.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3784 0.8824 2.6205 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6982 -0.9209 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5758 -1.4246 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8966 -2.3927 1.3778 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4906 -0.5581 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0865 -0.4750 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0890 0.0664 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 0.1253 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2108 -1.2271 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -2.2379 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 -1.8783 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -1.7272 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 -0.7733 1.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -2.6914 0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -2.7593 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -1.5644 -1.3375 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7454 -1.4928 -2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -1.7173 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -1.8231 -1.1928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -0.8947 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.1747 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 -1.1661 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2805 -0.2860 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 -0.5040 1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 0.3692 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2383 1.8242 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3478 2.6783 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6287 2.5690 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6172 3.5166 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9406 3.5005 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6686 2.1997 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9832 1.6694 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7482 0.3900 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9911 -0.6785 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6959 -0.9917 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9904 -2.0818 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6985 -2.4892 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9227 -3.2928 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8779 -1.3892 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3987 -0.4959 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3520 -1.2408 2.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7133 0.3805 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2121 1.3422 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4754 0.2023 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0315 1.0616 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6254 2.3216 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1615 3.0707 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4122 3.7950 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8463 2.9567 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7303 2.3982 -2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9740 0.2993 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8677 2.6271 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0972 0.0980 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4180 1.6232 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3352 1.1735 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9551 0.0612 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6379 -1.1585 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6623 -1.2532 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0934 -1.0635 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1398 0.2053 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 -1.4667 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1270 -0.5361 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 1.1078 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 0.6128 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 0.7665 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -1.0404 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.6060 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7086 -3.1749 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1061 -2.5621 0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -0.8770 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -2.5841 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 -3.6606 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.9107 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -0.6065 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -0.5387 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -0.8339 -2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -2.6282 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -0.8673 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -2.2480 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 0.7560 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 -0.5692 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 -1.5806 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 -0.3331 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 0.1062 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5064 0.2307 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 2.0704 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9559 2.0741 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 3.7484 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5276 2.4373 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 2.9092 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9908 1.5459 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1941 4.5397 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 3.3612 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7516 3.7568 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5627 4.3468 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1138 1.4969 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6436 2.3777 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6175 2.4255 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0866 1.5385 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7383 0.5594 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9908 0.0298 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5942 -1.6183 0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 -0.4170 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0598 -0.0919 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8897 -1.3475 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8286 -1.7050 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9277 -2.7166 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7902 -3.4431 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3003 -1.7305 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5328 -3.2357 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6070 -3.2304 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3297 -4.2131 0.2729 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 1 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 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 16 10 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 6 7 62 1 0 8 63 1 0 9 64 1 0 10 65 1 1 11 66 1 1 12 67 1 0 13 68 1 0 13 69 1 0 16 70 1 6 17 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 21 79 1 0 21 80 1 0 22 81 1 0 22 82 1 0 26 83 1 0 26 84 1 0 27 85 1 1 28 86 1 0 29 87 1 0 29 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 48118 1 0 48119 1 0 48120 1 0 49121 1 0 49122 1 0 49123 1 0 M END