HMDB0300153 RDKit 3D DG(18:3(9,11,15)-OH(13)/0:0/i-20:0) 121120 0 0 0 0 0 0 0 0999 V2000 19.8713 -2.0364 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0242 -0.7948 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6028 -1.0856 -1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5953 -0.8901 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1722 -1.1358 -1.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7121 -2.1863 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9556 -1.6181 1.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2247 -2.3256 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4868 -1.5795 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0338 -1.6173 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3688 -0.8689 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9243 -0.7876 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 -1.5696 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2085 -1.0865 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6949 0.3627 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 0.4865 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -0.3233 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 -0.1288 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 1.3067 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9117 2.1578 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 1.7493 0.5223 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 3.0671 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 3.1465 1.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7655 4.3864 2.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 2.0539 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 2.4046 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 1.5875 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 0.5081 1.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 2.0831 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 2.8803 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 1.9302 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 2.4688 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 3.1389 1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6642 2.4541 0.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 2.0902 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9761 1.3158 -1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2951 1.8000 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3319 1.7687 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5813 0.3356 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0602 -0.5314 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2992 -1.9313 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3633 -1.9148 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6439 -3.3112 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6043 -3.4653 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9861 -2.9664 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7882 -3.3076 2.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0684 -1.4438 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2145 -2.2862 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2917 -2.8689 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 20.7638 -1.8672 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3887 -0.0168 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9729 -0.3931 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3710 -1.4630 -2.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8548 -0.5086 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0440 -1.5251 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5638 -0.2270 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2455 -3.1231 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5416 -2.1578 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7370 -2.9770 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9714 -0.8977 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5808 -2.3081 -0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9584 -0.2290 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5650 0.2868 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 -1.0913 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -1.6085 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4881 -2.6441 0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2206 -1.0435 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5805 -1.6487 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 0.5937 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 1.0389 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3283 0.2475 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 1.5779 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4919 -1.3941 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.0733 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -0.5396 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.6892 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 3.4214 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 3.6984 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 2.8601 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 4.6262 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 1.0910 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 1.9691 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 2.7102 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 1.2203 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 3.3397 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 3.7018 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 1.6516 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 0.9743 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9066 1.6069 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 3.1648 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 4.1728 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4205 3.4256 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2503 1.6865 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4528 3.2925 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 3.0675 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 1.6006 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0397 0.2323 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2984 1.1575 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1510 2.8528 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5944 1.2283 -3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3130 2.0276 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2426 2.3966 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6192 -0.0065 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3147 0.4824 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3841 -0.5078 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0144 -0.0686 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6360 -2.6084 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4092 -2.4006 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9199 -1.3205 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2216 -1.4156 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0804 -3.8350 -0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6775 -3.8766 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1922 -2.9934 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6825 -4.5698 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4729 -3.4296 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3204 -2.4395 2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1185 -3.7245 3.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5306 -4.0881 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3899 -1.1788 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1475 -0.9854 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9115 -1.0974 1.7325 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 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 7 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 12 63 1 0 12 64 1 0 13 65 1 0 13 66 1 0 14 67 1 0 14 68 1 0 15 69 1 0 15 70 1 0 16 71 1 0 16 72 1 0 17 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 22 77 1 0 22 78 1 0 23 79 1 1 24 80 1 0 25 81 1 0 25 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 41108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 46116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 47121 1 0 M END