HMDB0268028 RDKit 3D PA(i-18:0/PGD1) 128128 0 0 0 0 0 0 0 0999 V2000 -15.0944 -0.2901 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9363 0.6813 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5690 1.0690 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6352 0.0733 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3446 -1.0715 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3152 -2.0239 0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0487 -3.0869 0.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0608 -1.2290 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7297 -0.8637 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5608 -0.1035 -1.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0859 1.2320 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9001 1.3816 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4101 2.2791 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0465 1.5450 -1.2275 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5637 1.4016 -2.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 0.2817 -0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6679 -0.8116 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7086 -0.6997 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 0.2284 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 0.2853 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.6140 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 0.5985 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.5570 -1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 2.7736 -1.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 1.1423 -0.9044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 1.9098 -0.3188 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0729 1.5319 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4464 0.2334 -0.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -0.9194 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -0.8502 -1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 -2.3013 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -2.2022 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5366 -1.7074 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -1.6465 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 -0.7476 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -0.4264 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 -1.4813 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9289 -2.5825 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9601 -3.4519 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2728 -2.9010 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1945 -2.4622 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9233 -1.3302 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8196 0.0196 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5259 1.0853 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4346 2.4116 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1410 3.5493 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8014 2.6958 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 1.7547 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 2.4825 1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.2593 3.5332 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.2448 2.1840 3.8739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0168 0.8273 3.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 3.5323 4.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9270 0.1385 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2073 -0.3265 2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4583 -1.2566 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4848 0.2716 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4966 1.6329 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0980 1.5747 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6854 1.9665 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0073 -0.2580 -1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6650 0.6315 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2830 -1.6433 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9529 -0.7301 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7009 -2.3585 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7050 -3.8206 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4096 -0.9386 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4286 -1.1779 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9445 -0.5828 -2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2531 3.2174 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9401 2.3595 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 2.2012 -0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2871 1.2512 -3.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2502 0.6209 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2628 -1.1566 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3386 -1.7129 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 -0.6120 1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 -1.7557 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 1.3078 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 0.1208 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 1.1597 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -0.5608 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3302 -0.0811 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 1.6806 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 0.8447 -3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.4285 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 3.0060 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 2.2668 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 1.7042 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 -2.6459 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -2.9907 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -1.3891 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -3.1378 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2455 -0.6999 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 -2.3786 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 -1.3354 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -2.7193 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 -1.2495 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 0.1877 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5375 0.4159 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1403 0.1543 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0209 -1.9822 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4282 -1.0489 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0525 -3.3292 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1584 -2.2546 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1427 -4.3761 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4411 -3.8779 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1693 -2.0322 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8181 -3.7106 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5016 -3.3338 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1863 -2.2029 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1443 -1.4410 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8758 -1.2356 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0901 0.1234 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8217 0.2386 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5722 0.8790 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3366 1.1018 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6517 2.3566 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4886 4.4934 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6718 3.3309 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0463 3.6645 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8684 3.7925 0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9257 2.1229 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5592 2.4225 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 0.6509 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 2.0786 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.1269 4.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 4.2439 3.7462 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 2 0 11 13 1 0 13 14 1 0 14 15 1 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 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 44 45 1 0 45 46 1 0 45 47 1 0 26 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 52 1 0 50 53 1 0 16 10 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 6 7 66 1 0 8 67 1 0 9 68 1 0 10 69 1 6 13 70 1 0 13 71 1 0 14 72 1 1 15 73 1 0 16 74 1 1 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 26 87 1 1 27 88 1 0 27 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 46119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 47124 1 0 48125 1 0 48126 1 0 52127 1 0 53128 1 0 M END