HMDB0112453 RDKit 3D PS(18:3(6Z,9Z,12Z)/18:4(6Z,9Z,12Z,15Z)) 122121 0 0 0 0 0 0 0 0999 V2000 -12.4660 4.2027 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2427 3.6394 1.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8178 2.3451 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5889 1.2244 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7319 0.9123 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9851 1.9258 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6727 2.0784 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7784 1.1441 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8806 1.8582 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6050 1.8483 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7442 1.2071 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2278 0.4701 -1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0130 -0.7953 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2191 -1.6587 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -2.3168 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -1.4478 -1.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2897 -0.5002 -1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -1.1512 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -2.1545 0.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 -0.7110 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -1.3769 1.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0326 -0.4848 2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.2052 1.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 1.0706 2.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 1.3034 3.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 1.7976 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 1.6400 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.3060 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 1.6372 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 2.1850 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 1.4568 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 0.0666 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8577 -0.9785 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9413 -0.9595 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6285 0.1762 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0070 0.3391 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5372 1.3977 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 2.6760 -1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4783 3.9178 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6224 4.2712 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4657 3.5303 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1660 2.1501 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -2.2196 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -3.1413 -0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 -4.0507 -0.6716 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6995 -3.3502 -1.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -4.0029 0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -5.6535 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 -5.7928 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -7.2957 -1.9102 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7238 -7.8920 -0.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7054 -7.9490 -2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -7.5726 -3.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 -8.9696 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6945 3.4295 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1290 4.4389 3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8972 5.1024 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1262 4.3697 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6993 3.8043 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5478 2.3643 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1740 0.3445 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0824 0.0257 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3958 0.4288 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5325 2.6829 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2315 2.9050 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4910 0.6278 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4121 0.2986 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3217 2.4353 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0582 2.4420 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9896 0.6093 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 2.0403 -0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8387 0.9833 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4390 -1.2945 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 -1.2769 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9284 -2.5166 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 -3.0634 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 -2.9727 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -0.9174 -2.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2771 -2.1305 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5021 -0.0322 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 0.2981 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2567 -2.1318 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 0.2278 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -1.0759 3.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 1.3006 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9076 2.8574 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8715 2.1252 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 0.5533 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2639 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 3.3811 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 1.9290 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 0.5514 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 3.2597 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9805 2.0396 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 0.0439 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -0.2647 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5615 -2.0353 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4983 -1.9575 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0335 1.0893 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7559 -0.0720 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -0.5857 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6135 1.3041 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7076 2.8120 -2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8345 2.6079 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8758 4.7633 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5073 4.0144 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8926 5.3968 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5541 4.3294 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5750 3.5823 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5224 4.1591 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3132 2.0614 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8157 1.3953 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0888 1.8696 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -2.6917 1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -1.5495 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 -3.0515 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -5.3520 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 -5.3136 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -7.4616 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -8.2722 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -7.3013 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -8.7856 -0.9953 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 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 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 21 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 2 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 1 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 47116 1 0 49117 1 0 49118 1 0 50119 1 6 51120 1 0 51121 1 0 54122 1 0 M END