HMDB0054504 RDKit 3D TG(22:2(13Z,16Z)/18:3(6Z,9Z,12Z)/18:3(9Z,12Z,15Z)) 169168 0 0 0 0 0 0 0 0999 V2000 7.8481 4.5292 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5906 3.7920 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6804 3.5143 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2385 3.7125 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3083 4.6010 -2.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 3.8050 -3.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 3.5372 -3.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 4.0355 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.9989 -2.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 3.0201 -3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 4.1832 -4.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 4.8726 -3.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 6.1179 -3.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 6.5796 -3.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 6.8598 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 7.2410 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 7.4732 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5927 6.3558 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 6.4998 1.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 5.0004 1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 4.1244 1.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 2.6784 1.9681 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2303 2.4864 3.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 2.5642 2.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.6630 2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 3.7777 1.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 1.6563 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 0.5861 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 1.0512 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.1809 -1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -0.0287 -2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 -1.4258 -3.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.3230 -4.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -2.5934 -5.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 -2.9189 -5.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -1.8970 -5.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -2.2274 -5.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 -2.1996 -4.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -3.0924 -3.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -4.4537 -3.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -5.2902 -2.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 -6.2728 -2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -6.7456 -4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 -6.7600 -4.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -7.6658 -3.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9698 -7.6668 -3.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -6.2922 -3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 2.1690 2.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 1.1724 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 0.8865 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0438 0.6508 2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -0.1575 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -1.4630 3.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 -1.5455 2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -2.9083 2.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1101 -3.1448 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 -2.0417 4.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -2.2141 5.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -2.2152 6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -2.0618 5.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9623 -0.7918 5.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 -0.7842 6.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 -1.9455 6.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5335 -2.0287 7.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4500 -3.2061 8.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7838 -4.5316 7.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7697 -5.6682 8.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 4.2750 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 5.5993 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1383 4.1301 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0321 2.8346 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8225 4.4671 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4727 2.8288 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1423 3.3426 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5027 4.9449 -1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0007 5.4536 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6581 3.3926 -4.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 2.9062 -4.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 4.9651 -3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 4.3881 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 2.1508 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 2.2883 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 4.8227 -4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 3.7166 -4.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.1647 -3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1635 5.0726 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 6.0055 -4.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 6.9162 -3.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 7.4508 -3.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 5.7618 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 7.7005 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 6.0227 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4477 6.4697 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 8.1816 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 8.3524 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 7.8851 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 4.3092 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 4.5398 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 2.1924 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 1.5322 3.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 3.3052 3.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 2.2783 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 1.2497 3.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -0.2724 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 0.1951 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 1.2786 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 1.9344 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -0.4873 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -1.0131 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 0.2833 -3.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 0.6198 -3.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -1.7267 -2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8039 -2.1492 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -0.4892 -5.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -1.1005 -5.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -2.4658 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -3.4629 -5.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -3.9243 -5.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0749 -2.9793 -4.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5696 -0.8636 -5.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5904 -1.8515 -6.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -3.2489 -6.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7507 -1.5909 -6.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -1.2283 -3.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 -2.8052 -2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -4.5128 -3.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -4.8556 -4.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 -4.9453 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -6.8485 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -7.8379 -4.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -6.2622 -5.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -5.6926 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -7.0145 -5.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -8.7075 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 -7.2466 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 -8.2766 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -8.1146 -4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6562 -6.3710 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 -5.7189 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -5.6967 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 1.4060 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 -0.0344 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 0.4444 4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -0.3247 3.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -2.1975 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1316 -1.9294 4.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -0.7691 2.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 -1.5543 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -3.7248 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -4.1878 3.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 -1.1040 4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -1.7508 3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 -2.3665 6.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -2.3413 7.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -2.8625 5.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -2.3459 4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 0.1275 5.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6786 0.2102 6.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 -2.8880 5.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0416 -1.6722 5.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5723 -2.2170 8.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -1.0920 8.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3313 -3.0723 7.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8597 -3.1737 9.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4812 -4.6116 6.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 -4.7087 8.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4769 -5.6904 7.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2103 -6.6316 8.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3262 -5.4154 8.9229 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 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 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 2 0 39 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 22 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 56 57 1 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 43130 1 0 43131 1 0 44132 1 0 44133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 47140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 59154 1 0 60155 1 0 60156 1 0 61157 1 0 62158 1 0 63159 1 0 63160 1 0 64161 1 0 64162 1 0 65163 1 0 65164 1 0 66165 1 0 66166 1 0 67167 1 0 67168 1 0 67169 1 0 M END