HMDB0112471 RDKit 3D PS(18:3(9Z,12Z,15Z)/20:0) 136135 0 0 0 0 0 0 0 0999 V2000 1.2653 -1.3884 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 -1.6433 10.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.3778 10.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -0.1849 9.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.2046 8.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -1.4694 8.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.2470 6.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -0.7306 5.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -1.6990 4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 -1.4971 3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5345 -0.2119 3.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 -0.4305 2.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -1.4056 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 -0.8906 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -1.8272 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9636 -2.1231 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -3.0846 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2978 -2.5685 -3.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9482 -1.3639 -3.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -3.4088 -4.6347 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -3.1337 -5.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -2.5714 -5.6056 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2432 -2.2430 -6.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -1.6574 -6.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -1.2110 -7.6396 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3513 0.1998 -8.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -2.2069 -8.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 -1.1453 -7.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -1.3503 -8.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -1.2677 -7.4003 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9860 -1.4593 -8.2939 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -2.3207 -6.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -3.1964 -6.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -2.2659 -5.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -3.4630 -4.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 -3.0425 -3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -1.8333 -3.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8859 -3.9363 -2.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 -3.1073 -1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -2.0633 -2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -1.1766 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -0.4595 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 0.4410 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 1.5093 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 2.4708 1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 3.5012 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 4.5102 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 3.9187 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 3.2354 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 2.6634 2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8684 1.9710 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 2.9310 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9129 2.2684 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6591 3.3372 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8801 2.7583 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8613 2.1441 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 -1.8863 9.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -0.2965 10.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -1.7378 11.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -2.4508 9.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 -1.9606 11.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.4836 11.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 0.7997 9.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -0.9468 7.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 -2.1921 8.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9581 -1.8559 8.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 -1.4561 6.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3022 -0.3564 5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 0.2209 5.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -2.7164 4.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 -2.3388 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 0.2573 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 0.4971 3.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4978 -0.7842 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 0.5552 2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -2.4122 1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2794 -1.4349 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7716 0.1307 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3696 -0.8473 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 -1.3176 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -2.7670 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4908 -1.1959 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5959 -2.5328 -0.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0718 -3.2143 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5787 -4.0725 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 -4.0924 -6.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9643 -2.3838 -6.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -1.6138 -5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -1.6170 -7.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -3.1966 -7.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -2.0588 -9.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 -0.6358 -8.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -2.3933 -8.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -0.2613 -6.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -2.3992 -8.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -0.6777 -8.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -2.9947 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -4.7414 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -4.3910 -3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 -2.5937 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 -3.7119 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 -2.6130 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8308 -1.3588 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.8900 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -0.5075 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 0.0532 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -1.2701 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 0.8677 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -0.1742 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 1.0626 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0182 2.0900 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.8629 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 2.9347 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 2.9457 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 3.9996 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 5.3114 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 5.0179 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 4.7448 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 3.1893 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 4.0613 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 2.5236 0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 3.4824 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 1.9326 3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4648 1.5865 2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5164 1.0964 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 3.4272 0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 3.7251 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5949 1.9862 1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6746 1.4069 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0199 3.7912 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 4.1249 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5095 1.9338 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3671 3.4871 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2012 2.8108 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4735 1.1997 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7680 1.8397 -0.5748 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 21 86 1 0 21 87 1 0 22 88 1 1 23 89 1 0 23 90 1 0 27 91 1 0 29 92 1 0 29 93 1 0 30 94 1 1 31 95 1 0 31 96 1 0 34 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 55132 1 0 55133 1 0 56134 1 0 56135 1 0 56136 1 0 M END