HMDB0267887 RDKit 3D PA(i-17:0/18:1(12Z)-O(9S,10R)) 119119 0 0 0 0 0 0 0 0999 V2000 15.9856 0.1940 -0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3528 0.0673 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2779 0.1486 1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1929 -0.8577 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3383 -0.9137 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2627 -1.9242 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0062 -1.6507 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4628 -0.3025 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6457 -0.1416 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -0.8873 -1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3588 0.5319 -1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4645 0.8851 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -0.2858 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1027 0.1304 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 0.8992 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.3315 2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 0.2294 3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.7560 2.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -0.1868 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 1.0471 2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.9455 1.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6162 -0.3383 0.7609 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8891 -0.8416 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -0.2590 0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.0789 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 1.8997 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 1.6720 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 2.0166 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 2.6328 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 1.7952 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 0.4845 -2.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 -0.2818 -2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6789 0.4703 -3.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9721 -0.3178 -3.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4983 -0.5658 -2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7720 0.7021 -1.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2770 0.4404 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5553 -0.3457 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0665 -0.5831 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0930 -1.3425 2.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8023 -2.7034 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7610 -1.5499 3.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.7072 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 -0.3555 -1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -0.7795 -3.0666 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8684 0.0987 -3.7699 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 -2.3646 -3.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6478 -0.7673 -3.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8233 0.7980 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0377 0.6988 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0546 -0.8186 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1161 0.8640 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8955 -0.9141 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7410 0.1343 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8262 1.2023 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7085 -1.8625 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5352 -0.7585 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0152 -1.3388 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0575 0.0621 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5478 -2.9857 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2692 -2.4953 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7971 -0.1029 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2425 0.4687 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3315 0.0893 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 0.9761 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 1.4833 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0272 1.6045 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2344 -0.8252 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6914 -1.0548 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 -0.7440 2.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 0.7668 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 1.8801 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 0.4249 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 1.9958 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 1.9545 3.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.7153 4.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -0.2339 4.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 -1.4637 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.4153 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5688 0.7456 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -0.6088 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 -1.9301 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3479 0.9374 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8512 2.5909 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 2.7462 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 1.1213 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 3.5594 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 3.0068 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0494 1.6891 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 2.3986 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 0.6746 -3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 -0.1663 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9777 -0.5867 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4721 -1.2587 -3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 0.5817 -4.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9337 1.4629 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7601 -1.2977 -4.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7479 0.2180 -4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4849 -1.0834 -2.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8717 -1.2805 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8826 1.3671 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5559 1.2568 -2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4667 1.4276 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4929 -0.1038 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3360 0.2279 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3810 -1.3568 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9893 -1.1954 1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2451 0.4076 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1338 -0.8114 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7946 -2.7166 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8932 -3.4643 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5288 -2.9552 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7338 -0.5585 3.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2748 -2.3345 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8269 -1.7893 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -1.8103 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -0.2349 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -2.4676 -3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -0.0203 -3.4982 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 1 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 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 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 40 42 1 0 22 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 11 9 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 41110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 43116 1 0 43117 1 0 47118 1 0 48119 1 0 M END