HMDB0047198 RDKit 3D TG(24:0/16:1(9Z)/14:1(9Z)) 169168 0 0 0 0 0 0 0 0999 V2000 10.9058 -6.1783 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0679 -5.7040 3.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8820 -6.6676 3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0781 -6.7075 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5569 -5.3771 1.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 -5.0050 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1732 -5.9474 1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 -6.0086 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 -6.8255 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 -6.5928 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -5.2764 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -4.1068 1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -2.7896 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -2.6336 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 -3.5831 2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 -1.4346 1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -1.1284 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 0.3719 1.6143 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3108 1.1573 2.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 2.5046 2.3474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 3.5273 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 3.2153 2.5989 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 4.9499 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 5.5028 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 5.1641 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 3.7754 -0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 3.7249 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.3614 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.2714 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 1.2422 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 2.3383 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 2.1641 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 3.2231 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 3.5094 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 2.4019 3.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 2.8595 5.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4546 3.9710 5.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 4.4432 7.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6992 3.2678 8.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 3.6856 9.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 2.7817 10.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.5397 10.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 0.2488 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 -0.1982 8.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 0.1451 8.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 0.8050 1.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 1.2839 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.2705 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4006 1.7590 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8545 2.0567 -1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0234 1.0023 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 0.1157 -2.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 -0.8823 -3.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 -0.1229 -4.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 -1.1174 -6.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 -0.3639 -7.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 -0.3907 -8.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -1.2215 -8.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2183 -0.2483 -8.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 -1.0313 -9.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8307 -0.0505 -9.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 -0.7505 -9.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 0.2656 -9.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4371 -5.8234 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9484 -5.8354 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9296 -7.2894 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6856 -4.7031 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6820 -5.7496 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2484 -6.2857 4.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 -7.6475 3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 -7.5088 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7873 -7.0257 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 -4.5802 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -3.9759 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4443 -6.9471 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4785 -5.5299 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -5.0092 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -6.5663 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -6.8547 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -7.9433 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 -6.8536 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2936 -7.4237 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -5.0751 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -5.4046 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 -4.0270 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 -4.3103 2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -2.5523 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -1.9854 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -1.1498 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7945 -1.7356 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 0.4637 0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.9445 3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 0.7038 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 5.2847 2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 5.5191 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 5.4059 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 6.6469 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 5.8387 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 5.4624 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 3.5041 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 3.0946 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 4.3843 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 4.2645 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 2.3829 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 2.0511 -2.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.3173 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 1.0210 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 0.2902 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 1.0790 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4058 2.2128 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 3.3354 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 2.1075 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 1.1591 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8812 3.0024 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 4.2001 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 4.3372 3.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 4.0256 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 2.0474 4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2918 1.4901 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4606 2.0183 5.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 3.3139 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 4.8471 5.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4865 3.6088 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 5.3074 7.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 4.7186 6.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.9501 8.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 2.5251 7.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 4.6636 9.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 4.0954 9.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 3.4389 11.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 2.5699 10.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 1.4012 11.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 1.7750 9.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 -0.4320 10.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -0.2241 10.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 0.3024 7.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -1.3121 8.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -0.8297 8.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 0.7763 8.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.6222 7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 1.0735 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 2.6955 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 2.9024 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8791 2.5617 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 1.5292 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 0.3667 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 0.6830 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 -0.5266 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3733 -1.5247 -3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -1.5151 -3.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 0.4723 -4.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.5434 -5.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -1.8959 -6.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8541 -1.6267 -5.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 0.2866 -7.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9326 0.2382 -9.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.9031 -9.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0104 -1.7550 -7.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 0.3249 -9.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 0.4402 -8.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.6524 -8.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -1.7446 -9.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 0.4593 -10.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 0.6817 -8.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -1.3371 -8.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4066 -1.4126 -10.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 0.8120 -10.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.2935 -9.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 1.0202 -9.0718 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 2 0 6 7 1 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 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 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 43 44 1 0 44 45 1 0 18 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 2 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 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 17 89 1 0 17 90 1 0 18 91 1 6 19 92 1 0 19 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 45140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 63169 1 0 M END