HMDB0009104 RDKit 3D PE(18:2(9Z,12Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 125124 0 0 0 0 0 0 0 0999 V2000 17.6327 -1.1791 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4341 -0.4689 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3334 -1.4125 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1476 -1.2737 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7269 -0.2291 2.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6551 0.6769 2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9244 0.7833 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9900 0.0064 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9622 -0.8735 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -1.2023 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2758 -0.7279 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9954 -1.9682 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7894 -2.1806 2.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5543 -1.4642 2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -0.2077 1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6066 0.0392 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -0.9844 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -0.7502 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6343 -0.6979 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -0.3884 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -0.2996 1.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -0.1918 -0.5656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.1175 -1.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6535 -1.0038 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 -0.7369 -2.8779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -0.5367 -2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.6076 -1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2075 -0.2435 -3.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 1.1525 -3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 1.7582 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5984 1.3687 -1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7432 -0.0238 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0418 -0.5063 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6544 -0.0476 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9789 1.3378 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1567 1.8883 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5049 1.3106 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7157 -0.0743 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2846 -0.9588 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8083 -0.6645 2.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3105 -0.9547 2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6345 -2.3817 2.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9840 -3.3545 3.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4724 -3.0556 4.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.3734 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 2.4360 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 3.8248 -2.1738 P 0 0 0 0 0 5 0 0 0 0 0 0 0.1081 5.0484 -1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 3.9268 -2.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 3.6063 -3.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 3.7251 -4.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 3.5070 -5.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 3.6269 -7.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 17.7046 -2.2231 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5729 -1.1430 3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5821 -0.6733 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8093 -0.1835 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1923 0.4724 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4687 -2.2853 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4150 -2.0798 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3878 -0.7670 3.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6496 0.3032 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4254 1.4144 3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1758 1.6256 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0889 0.8542 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0182 -0.4478 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2096 -1.3435 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1879 -1.9011 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3517 -0.2493 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0105 -0.1283 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 -2.6504 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 -3.1568 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -2.2247 2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -1.3211 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 0.7055 2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 1.0861 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 -0.9784 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -2.0285 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -1.4451 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 0.2603 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 0.0359 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 -1.7249 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 0.2135 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 -1.0696 -2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 -1.9874 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9213 -1.0459 -3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -0.3099 -4.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 1.7882 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 1.2963 -4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.5825 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 2.8931 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 2.1345 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3087 1.5939 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8867 -0.3593 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5658 -0.6600 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 -1.6471 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8458 -0.4579 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5061 -0.7114 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9317 -0.3914 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1116 2.0334 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0907 3.0158 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0719 1.9880 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0150 1.6507 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4076 -0.4665 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3778 -2.0110 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5788 0.3084 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3204 -1.4054 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6523 -0.7869 3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9057 -0.2343 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7397 -2.4845 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2744 -2.6290 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9017 -3.3155 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2879 -4.3893 3.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5462 -4.0487 5.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4974 -2.6549 4.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7454 -2.4070 5.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.5757 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 1.2020 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 3.0856 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 4.7806 -4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 2.9722 -4.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6971 4.2287 -5.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1932 2.4459 -5.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 3.1181 -7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 3.2550 -6.9705 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 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 4 60 1 0 5 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 23 83 1 1 24 84 1 0 24 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 29 89 1 0 30 90 1 0 30 91 1 0 31 92 1 0 31 93 1 0 32 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 49119 1 0 51120 1 0 51121 1 0 52122 1 0 52123 1 0 53124 1 0 53125 1 0 M END