HMDB0300104 RDKit 3D DG(i-20:0/0:0/20:5(6E,8Z,11Z,14Z,17Z)-OH(5)) 123122 0 0 0 0 0 0 0 0999 V2000 -19.4835 1.4626 1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3629 0.5680 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6476 -0.0099 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9935 0.1538 -1.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8120 0.9577 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2120 1.7639 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9924 1.5555 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1161 0.4810 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9116 1.0830 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6903 0.8842 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4449 -0.0135 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7320 0.8419 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5675 0.5352 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8699 -0.6570 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6816 -0.9117 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9220 -2.1197 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 -2.6786 2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 -1.7917 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 -3.0633 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -2.7622 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -1.7776 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 -0.6074 -0.5315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -2.1541 0.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -1.2722 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -0.9142 0.5887 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4228 -2.1150 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 0.1279 1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 0.4488 0.3623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -0.4399 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -1.6047 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.0090 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 0.7932 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3789 -0.0619 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 0.6325 2.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 1.0688 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7065 0.1096 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5616 -0.8899 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2662 -0.5245 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1718 0.3387 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3698 1.7463 -1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3071 2.4414 -2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6545 1.9260 -2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6764 1.8942 -1.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3657 1.0740 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5275 1.0663 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7910 0.5212 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6425 -0.9111 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2347 -1.8404 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0499 -1.3126 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4607 1.1495 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5154 1.4387 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1944 2.5103 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4577 -0.3501 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3674 0.9146 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5451 -0.6984 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3911 -0.3996 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0519 1.7079 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0711 0.3140 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8056 2.6286 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5942 2.2000 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9247 -0.1559 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5963 -0.2462 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0247 1.7614 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8178 1.3699 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3086 -0.4327 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7056 -0.7994 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2036 1.7686 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1102 1.2314 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2166 -1.3822 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2436 -0.2183 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5670 -2.9258 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 -3.6625 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1154 -1.0767 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 -1.3972 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -3.4140 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -3.8657 -0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3948 -2.2934 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3652 -3.6854 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -1.7980 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -0.3519 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -0.5244 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -2.4517 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -0.1827 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 1.0612 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5197 0.6056 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -0.9072 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 1.3591 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 1.5856 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -1.0582 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.2708 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 1.4613 2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.0903 2.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 1.7884 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0978 1.7425 2.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7455 0.5827 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8383 -0.5731 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5063 -1.5861 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7658 -1.6422 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 -1.5289 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2288 -0.1018 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 0.3665 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1567 -0.1961 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 2.2565 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5916 1.9227 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 2.4123 -3.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3403 3.5420 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5561 0.8750 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0662 2.4888 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6127 1.4409 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0153 2.9361 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0020 0.0840 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5655 1.6183 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1547 0.5730 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6682 2.1374 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1573 1.1328 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5764 0.5762 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9082 -0.9905 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9038 -1.3135 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4720 -2.5563 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1032 -2.4514 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0964 -2.3249 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5021 -0.5305 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6594 -1.2805 -0.0039 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 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 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 15 70 1 0 16 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 24 79 1 0 24 80 1 0 25 81 1 6 26 82 1 0 27 83 1 0 27 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 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