HMDB0299092 RDKit 3D DG(22:6(4Z,8Z,10Z,13Z,16Z,19Z)-OH(7)/0:0/i-15:0) 112111 0 0 0 0 0 0 0 0999 V2000 -13.9059 4.4728 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2561 3.8235 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3446 2.6291 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4878 1.4261 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5876 1.0410 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6736 0.2156 -2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5483 -0.2576 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9562 -0.0241 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6231 0.6353 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5200 0.1494 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4333 -1.0741 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6366 -2.1039 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5110 -2.6043 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9783 -2.1582 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 -2.6006 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9968 -3.5948 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7563 -4.7069 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1371 -3.1072 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 -2.0157 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 -2.0721 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -3.2354 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 -3.6687 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.4940 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -2.4350 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -1.5390 0.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6509 -0.4160 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -0.7444 0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6032 -1.5014 -0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.5583 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 0.3424 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 -0.2147 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.5771 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 -0.4415 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7467 0.3055 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 1.7832 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7405 2.3659 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0970 2.0497 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 2.6460 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1745 2.1274 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3817 0.6533 -0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6514 0.1338 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9115 0.6567 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1074 0.0115 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4169 0.4905 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5680 1.9908 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5293 -0.2088 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9816 5.5768 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5924 4.1772 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1047 4.1076 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4823 3.7881 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9964 4.5703 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2788 2.7790 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5947 0.5868 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6394 0.5363 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8095 2.0092 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0280 -0.0296 -3.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9767 -0.8827 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4494 0.5213 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7887 -1.0598 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6836 1.5536 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5791 0.6745 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9203 -0.7409 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3692 -1.5209 0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9743 -2.5039 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0130 -3.3556 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4710 -1.4034 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5208 -2.1922 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3079 -4.0214 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2073 -5.1230 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -3.9960 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 -2.7622 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -1.0561 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -1.1792 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -4.1128 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 -2.9140 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 -4.5422 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -3.9032 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.3179 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 0.1314 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 -1.3660 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 -1.6985 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 1.1162 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 1.1078 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -1.5017 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2496 -0.0075 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9748 -0.0907 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7158 -0.0492 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 2.0603 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6619 2.2331 2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 2.0209 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 3.4645 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2803 0.9327 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1974 2.4470 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 3.7737 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1385 2.4353 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 2.3680 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9626 2.6851 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5475 0.1378 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2643 0.3767 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 0.2181 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6538 -0.9742 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0054 0.4122 -2.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0492 1.7490 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1048 0.2825 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0341 -1.0725 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4823 0.2390 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6670 2.1699 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2445 2.5101 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9931 2.3220 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5018 0.0647 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5109 0.1942 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4713 -1.3036 -0.2531 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 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 44 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 13 65 1 0 14 66 1 0 15 67 1 0 16 68 1 0 17 69 1 0 18 70 1 0 18 71 1 0 19 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 26 78 1 0 26 79 1 0 27 80 1 1 28 81 1 0 29 82 1 0 29 83 1 0 33 84 1 0 33 85 1 0 34 86 1 0 34 87 1 0 35 88 1 0 35 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 41100 1 0 41101 1 0 42102 1 0 42103 1 0 43104 1 0 43105 1 0 44106 1 0 45107 1 0 45108 1 0 45109 1 0 46110 1 0 46111 1 0 46112 1 0 M END