HMDB0045213 RDKit 3D TG(18:0/22:2(13Z,16Z)/16:1(9Z)) 173172 0 0 0 0 0 0 0 0999 V2000 1.1543 0.5619 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.3500 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -1.0038 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -1.0510 3.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 -2.3700 3.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -2.3392 5.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -2.4372 6.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 -2.6054 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -3.7961 6.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -4.7899 6.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -5.1007 4.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5746 -5.2225 4.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -5.7528 3.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 -5.7460 3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1599 -4.3271 3.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0874 -3.9100 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 -2.5276 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4017 -1.4889 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 -0.1213 1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0027 0.9801 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 1.3672 2.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 2.5718 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 3.3476 1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 2.8865 2.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 4.0275 1.6345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7110 3.5555 0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 2.9575 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 2.4387 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 2.5257 -2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 1.8329 -2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9335 1.3384 -3.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9046 0.2504 -3.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -0.1582 -5.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 -1.2873 -5.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -1.6664 -6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -2.7962 -6.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -2.3427 -5.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -2.9446 -4.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -4.1417 -4.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4508 -3.8340 -2.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -5.0598 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -4.7926 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -4.3397 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 -5.4242 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 4.9930 2.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 4.5676 2.8633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 5.5731 3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2578 6.7362 3.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 5.4468 4.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 4.1455 4.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1293 3.9962 5.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 4.0081 4.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 2.8746 3.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 3.0683 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 2.0420 1.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4474 1.7807 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 2.9125 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 2.4218 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 3.4301 -2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 2.7726 -3.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 3.6920 -5.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 2.9293 -6.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 3.8114 -7.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 3.0633 -8.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 3.9333 -9.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 0.1122 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.2740 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.6732 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 0.4541 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.1205 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.0945 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.7479 1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.9173 3.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -0.2503 3.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -2.4716 3.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -3.1609 3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7515 -2.2194 5.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 -2.4003 7.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -2.6960 5.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -1.6886 6.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0004 -3.7507 7.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 -5.6330 6.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -4.3422 4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -6.0648 4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 -4.3052 5.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 -5.9977 5.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8115 -6.8440 3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 -5.2360 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9033 -6.2507 4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 -6.3602 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -3.6011 4.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2311 -4.4025 3.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 -4.0466 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6292 -4.6708 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 -2.2765 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6643 -2.4802 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 -1.6706 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 -1.5360 3.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -0.2519 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8245 0.0897 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 0.9504 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 1.9267 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 0.5941 2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6134 1.7867 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 4.5662 1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 2.9076 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 4.4355 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 1.0238 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1453 2.6559 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 2.1480 -4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 0.9371 -4.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 0.6403 -3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -0.6514 -3.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 0.6872 -5.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -0.6224 -5.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -2.1765 -4.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -1.0106 -4.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -0.8143 -7.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 -2.0705 -7.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 -3.6906 -6.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -3.0390 -7.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -1.4207 -6.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -2.4895 -4.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -4.9985 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 -4.5518 -4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -3.0341 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 -3.5067 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -5.9201 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -5.3541 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4429 -4.0629 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 -5.7397 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9462 -3.3924 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -4.2088 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -6.4478 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -5.3403 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -5.2808 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5664 5.9286 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 5.3355 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 6.2440 4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 5.6189 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 3.2544 4.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 4.1453 5.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 4.7427 6.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 3.0039 5.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 4.9870 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 3.8712 5.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 2.8431 2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 1.9408 4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 4.0766 2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5396 3.0997 3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 2.2207 1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2364 1.0434 2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9839 0.9413 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 1.3582 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 3.8349 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4625 3.1474 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2043 1.5157 -1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 2.1668 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 4.3760 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 3.6690 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 2.4255 -3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 1.8753 -4.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 4.0030 -5.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 4.5706 -4.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9025 2.0509 -6.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 2.5075 -5.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 4.7106 -7.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 4.1604 -7.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 2.1892 -8.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 2.6763 -8.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 3.9437 -10.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 4.9953 -9.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 3.4831 -10.5070 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 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 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 2 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 25 45 1 0 45 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 1 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 63 64 1 0 64 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 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 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 6 26106 1 0 26107 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 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 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 64169 1 0 64170 1 0 65171 1 0 65172 1 0 65173 1 0 M END