HMDB0263977 RDKit 3D PA(18:2(9Z,11Z)/18:3(10,12,15)-OH(9)) 116115 0 0 0 0 0 0 0 0999 V2000 -9.8781 5.9386 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3760 6.1755 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1022 4.9189 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9113 4.2871 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6054 3.0225 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1556 1.9706 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5262 0.8711 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0997 -0.1393 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4758 -1.2259 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0253 -2.2872 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0451 -2.6006 2.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6729 -3.5481 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5585 -3.3186 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2748 -2.8832 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2599 -2.6686 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 -2.2387 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -3.3259 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -2.9277 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -2.6948 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1491 -2.8765 -1.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -2.2195 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -1.9590 -0.4598 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5180 -2.7741 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -2.3829 -1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -2.9314 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 -3.7765 -0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 -2.4817 -2.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0189 -3.0791 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 -2.7313 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7867 -1.2292 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -0.9156 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 0.5576 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2201 1.4226 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5464 1.5883 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6736 1.0863 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7950 0.1924 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9541 -0.2557 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3069 -0.0701 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8810 0.8755 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8533 2.3279 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5863 2.5919 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0228 2.2054 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6418 3.0097 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 -0.4853 -0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 0.0688 0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 1.7042 0.4456 P 0 0 0 0 0 5 0 0 0 0 0 0 1.4156 2.1282 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 2.6522 0.6853 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 2.0067 -1.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5467 5.4355 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3285 6.8824 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6778 5.2804 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7445 6.9668 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5717 6.4666 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9858 4.4680 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0406 4.7203 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3285 2.7310 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7069 3.2106 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3554 2.1176 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3559 0.7851 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3114 0.0340 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3121 -1.3065 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1811 -1.8868 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6731 -1.8793 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5570 -3.8925 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4071 -4.3511 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7918 -2.5737 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3245 -4.2747 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 -3.7550 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3783 -1.9433 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6802 -1.8839 -1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0753 -3.5937 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0422 -1.2951 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -1.9849 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0944 -3.4374 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3368 -4.2608 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 -3.7748 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -2.0111 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -2.2320 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -2.5538 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3295 -3.8438 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 -1.3633 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 -2.6853 -3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 -4.2052 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6599 -2.7410 -3.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -3.1954 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1464 -3.1881 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 -0.7554 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4166 -0.8553 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 -1.4773 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 -1.3363 1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 0.9389 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 0.7133 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 1.3526 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 2.5081 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 2.3241 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5576 1.3876 -0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9291 -0.1045 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8337 -0.9954 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7472 -1.1156 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9551 -0.0126 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5863 0.7508 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0088 0.5920 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8798 2.7931 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4552 2.8435 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4626 3.6741 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1117 2.0012 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5894 2.4392 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1690 1.1340 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0860 3.9830 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6455 2.4638 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6971 3.2377 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 0.0761 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -0.3831 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 3.5929 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 1.6683 -1.2391 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 2 0 9 10 1 0 10 11 1 0 10 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 1 0 19 20 2 0 19 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 27 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 2 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 42 43 1 0 22 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 6 23 80 1 0 23 81 1 0 27 82 1 0 27 83 1 0 28 84 1 0 28 85 1 0 29 86 1 0 29 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 35 97 1 0 36 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 48115 1 0 49116 1 0 M END