HMDB0267596 RDKit 3D PA(22:6(5Z,7Z,10Z,13Z,16Z,19Z)-OH(4)/i-14:0) 114113 0 0 0 0 0 0 0 0999 V2000 9.9850 3.1311 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2140 1.6296 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5812 1.3524 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8577 0.6832 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8665 0.1187 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0236 -1.3566 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1412 -2.2635 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7924 -1.9110 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5453 -2.4862 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -3.3262 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -3.7691 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2309 -3.3978 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.6210 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -2.0018 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.5846 -1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 0.4350 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 0.2867 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 1.3680 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 2.7584 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 3.0039 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 3.4767 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 2.9656 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 1.6785 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 1.2228 0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 0.9186 -1.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -0.3046 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -0.2550 -0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3094 -1.6687 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 -1.7891 0.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9962 -3.3311 0.8489 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1733 -4.3629 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -3.3256 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -3.7248 2.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 0.6186 -0.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 1.7158 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5742 1.8536 1.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 2.6711 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 2.3644 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.9595 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2108 0.6127 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3608 1.5278 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5671 1.0256 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7642 1.9069 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0860 1.8885 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3930 0.5025 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5695 -0.0474 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9286 -1.4478 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8078 -2.4151 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1567 -1.9359 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9910 3.5755 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6207 3.4894 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 3.3195 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4663 1.2153 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0814 1.2039 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4242 1.7411 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9155 0.5292 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8615 0.4971 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2353 0.4791 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0016 -1.7288 -1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3694 -3.3080 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 -0.7939 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 -2.1502 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2236 -2.1769 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3948 -3.7467 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -3.6451 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -4.9251 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -3.7944 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -2.4612 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1336 -2.3982 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -2.4322 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -0.2519 -3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 1.4566 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 -0.6900 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 1.0951 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 3.3245 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 3.7123 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 3.5796 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 4.5754 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 3.7012 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 2.8176 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -0.7810 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.9927 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 0.0907 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -1.8900 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -2.3931 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0189 -4.0917 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -2.9919 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 3.6812 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 2.6288 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 3.0993 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 2.3380 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1878 0.2141 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 0.8978 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 0.6921 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4853 -0.4211 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 1.4280 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 2.5756 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7298 -0.0197 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3235 1.1088 2.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6049 1.5738 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4796 2.9284 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2915 2.3509 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9837 2.5371 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6231 0.6162 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5045 -0.1615 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3979 -0.1206 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4410 0.6035 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1572 -1.4086 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2094 -3.4435 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3266 -2.3493 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0805 -2.2747 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8137 -2.5167 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7334 -1.0492 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8944 -2.6193 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 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 1 0 30 31 2 0 30 32 1 0 30 33 1 0 27 34 1 0 34 35 1 0 35 36 2 0 35 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 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 16 72 1 0 17 73 1 0 18 74 1 0 19 75 1 0 20 76 1 0 21 77 1 0 21 78 1 0 22 79 1 0 22 80 1 0 26 81 1 0 26 82 1 0 27 83 1 1 28 84 1 0 28 85 1 0 32 86 1 0 33 87 1 0 37 88 1 0 37 89 1 0 38 90 1 0 38 91 1 0 39 92 1 0 39 93 1 0 40 94 1 0 40 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 43100 1 0 43101 1 0 44102 1 0 44103 1 0 45104 1 0 45105 1 0 46106 1 0 46107 1 0 47108 1 0 48109 1 0 48110 1 0 48111 1 0 49112 1 0 49113 1 0 49114 1 0 M END