HMDB0267045 RDKit 3D PA(a-17:0/20:3(8Z,11Z,14Z)-2OH(5,6)) 124123 0 0 0 0 0 0 0 0999 V2000 14.8179 4.4088 1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1173 3.5757 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7956 3.1578 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0398 2.3347 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7743 1.0614 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0442 0.2000 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5766 -1.0060 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7321 -1.7274 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4748 -2.0664 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2737 -1.6881 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0405 -0.8474 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 0.3959 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1713 0.7614 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3853 -0.0255 -2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -0.4700 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.1969 -2.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 -1.0167 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9385 0.0593 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -1.6614 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 -2.9012 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -3.0119 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 -2.0530 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -1.1749 -1.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 -2.1448 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 -1.3107 0.6252 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4166 -0.3182 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 0.3738 1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.0756 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 1.1273 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.7805 1.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5947 1.9357 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 0.5610 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -0.1244 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -1.4789 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 -1.9299 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5278 -1.5922 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1463 -0.3068 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9168 0.8776 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6966 2.1142 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1087 2.0939 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9740 1.0637 -0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4443 1.2109 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1451 0.0279 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9870 2.4621 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4565 2.6268 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -2.1338 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -2.8081 -0.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0275 -3.7821 -0.8415 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.0838 -2.9590 -1.5471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -5.1438 -1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -4.2348 0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8230 3.8065 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1959 5.3024 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8393 4.6407 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7430 2.7618 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9192 4.2871 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8865 2.6623 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2078 4.0794 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9105 2.9487 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0317 2.0709 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7112 1.3425 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1272 0.5815 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6628 0.5588 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8217 -1.5972 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2667 -2.7396 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6856 -1.3328 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5775 -2.6968 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 -2.0005 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9560 -0.6502 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 -1.4534 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8514 1.0835 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7683 1.7292 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8737 -0.8455 -2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0320 0.7116 -2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 0.4640 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9051 -0.6442 -3.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2443 -1.7341 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1272 0.6176 0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -1.8486 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 -0.8495 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -3.2914 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -3.7268 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -3.0298 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -4.0766 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -0.6485 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 0.3530 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -0.8565 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 2.8413 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 1.4399 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4647 2.4907 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 2.4383 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 0.0033 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 0.7461 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 -0.2206 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.5389 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -2.2031 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6687 -1.7685 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1162 -3.1057 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6690 -1.8803 -1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9759 -2.3414 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1272 -1.9821 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1939 -0.4351 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6454 -0.0519 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7917 0.6546 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8371 1.2222 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5775 2.4254 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1728 3.0022 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5279 3.1402 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0837 1.9605 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 1.0506 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7208 0.0672 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4959 1.1563 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4718 -0.8544 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0560 0.2280 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1599 -0.1225 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4444 3.3785 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9477 2.3756 -1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4762 2.6263 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8014 3.5702 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9832 1.7382 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -2.8535 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -1.5009 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -5.1833 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -4.7423 1.1187 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 1 0 15 17 1 0 17 18 1 0 17 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 2 0 28 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 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 25 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 48 51 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 0 3 58 1 0 4 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 18 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 82 1 0 21 83 1 0 21 84 1 0 25 85 1 6 26 86 1 0 26 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 43113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 50123 1 0 51124 1 0 M END