HMDB0053294 RDKit 3D TG(20:2n6/16:0/22:4(7Z,10Z,13Z,16Z)) 173172 0 0 0 0 0 0 0 0999 V2000 -0.1849 -10.1092 1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -9.5843 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 -8.4117 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -8.0262 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -6.8305 -1.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -6.4755 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -5.3051 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -4.2175 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -3.9556 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -2.8712 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -1.6165 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -1.2038 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 -0.1088 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 0.7965 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 2.2147 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 2.9569 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1578 2.4893 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 3.0566 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8249 2.8783 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 1.6043 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.2151 -1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -0.0583 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 -0.9064 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.2857 -2.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -1.3406 -3.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -1.8011 -2.9034 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9778 -3.0514 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 -3.7695 -3.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 -4.9342 -4.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -5.5035 -5.0603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -5.4709 -4.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -4.9995 -5.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -3.4770 -5.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 -2.9251 -6.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -1.4316 -6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -0.7163 -5.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 0.7741 -5.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 1.6297 -4.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 3.1112 -5.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 3.8481 -3.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 4.5571 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 4.7250 -3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 6.1499 -3.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 6.8203 -2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 6.2040 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 6.9295 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 8.3840 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 9.0502 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 8.9305 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -0.8822 -2.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.4092 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -0.8926 -0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3078 0.5584 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 1.4332 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 0.7405 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 -0.0630 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4448 -0.8806 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2519 -0.3414 3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.1004 4.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7273 0.6595 5.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 1.1211 5.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -0.0118 5.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 0.3408 6.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 0.9449 7.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 0.2959 8.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 -0.0233 9.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -0.6606 10.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -11.1798 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -10.0763 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -9.5582 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -9.2253 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -10.3800 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 -7.6039 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 -8.7028 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 -8.8766 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -7.7484 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -6.0996 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -7.1708 -2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -7.2505 -2.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -5.0891 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -4.4331 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 -3.3252 -1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -4.8540 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 -2.8847 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -0.8735 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8753 -1.8786 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -1.8308 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 0.1034 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1354 0.7815 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 0.3961 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5736 2.7068 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 4.0422 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7911 2.8147 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1537 1.3690 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 4.1905 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 2.7845 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 3.6349 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 3.2973 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 0.7683 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 1.6867 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 2.0283 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3441 1.0750 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -1.1210 -4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 -2.2595 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -2.1533 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 -2.7722 -4.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 -3.6499 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -5.1136 -3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1933 -6.5636 -4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -5.4416 -6.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -5.3236 -5.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -3.0740 -4.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -3.1220 -5.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.3006 -7.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -3.2663 -6.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.9848 -7.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -1.2158 -6.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -0.8403 -5.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -1.0310 -4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 1.0308 -6.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 0.8689 -6.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 1.5690 -4.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 1.2976 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 3.3661 -5.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5926 3.2534 -5.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 3.7956 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 5.0532 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 4.1773 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 4.2536 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 6.6641 -4.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 7.9086 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 6.4837 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 5.1595 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 6.4441 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 6.8102 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8711 8.5703 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 8.9233 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 8.5176 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 10.1126 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 8.0320 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 8.8305 0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 9.8096 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3267 0.0663 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2652 1.2251 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3024 2.0502 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 2.1127 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 0.3297 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 1.6660 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6256 -0.7712 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2813 0.6334 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 -1.4341 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -1.7607 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 0.4546 4.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -1.1747 4.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 -0.8345 4.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 0.8686 3.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3748 1.5852 5.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.0235 6.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 1.4604 6.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 1.9665 5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 -0.8949 6.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.3232 4.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -0.5247 5.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 1.1020 5.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 1.1534 7.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 2.0189 7.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 -0.6380 8.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 0.9760 9.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 0.9245 9.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -0.7474 8.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2322 -0.1622 11.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -1.7198 10.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.6311 11.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 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 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 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 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 26 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 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 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 25103 1 0 25104 1 0 26105 1 1 27106 1 0 27107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 41127 1 0 42128 1 0 42129 1 0 43130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 49142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 67173 1 0 M END