HMDB0109596 RDKit 3D TG(19:0/10:0/8:0) 122121 0 0 0 0 0 0 0 0999 V2000 13.6128 -0.2035 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5966 -0.1126 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8209 -1.3060 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8837 -1.2703 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4360 -1.2727 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1638 -2.4898 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8132 -2.7549 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1328 -1.8776 -2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8289 -0.4910 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -0.4620 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 0.9332 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 1.1347 1.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 0.8157 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -0.5587 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -0.8216 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -0.6482 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 0.5971 3.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 1.8195 2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 1.7538 2.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 2.8035 1.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 0.7299 2.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3931 0.7600 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5732 0.9477 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9859 -0.2011 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -1.4600 0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -1.9117 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5959 -1.2062 -0.6389 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 -3.3149 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4623 -3.5893 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -4.9547 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 -6.0433 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5655 -7.4014 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9859 -7.6422 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3726 -9.0250 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 0.9900 0.3496 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6415 2.0954 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 3.0637 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1047 2.0825 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5553 3.4629 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 4.4874 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6999 5.8780 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2007 5.9048 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6673 7.2771 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1108 7.3782 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1149 6.9650 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1272 5.5402 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7294 -1.2875 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5537 0.2290 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1853 0.3583 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8125 0.8400 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5835 -0.1154 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9038 -1.2911 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7596 -2.2600 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0379 -2.2015 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0493 -0.3960 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2878 -0.3077 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8197 -1.2323 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9236 -2.5875 -1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4526 -3.3807 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -2.9421 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8350 -3.8297 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -2.3618 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5904 -1.9167 -3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -0.1101 -2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 0.2236 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -1.1234 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5582 -1.0013 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6924 1.3874 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 1.5764 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 2.2520 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 0.6562 2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 1.0943 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 1.5493 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -0.8960 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -1.2665 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -1.9348 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -0.3890 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -1.4371 3.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 -1.0630 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 0.3862 4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 0.8038 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 2.6126 3.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 2.2662 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -0.2363 2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 1.5134 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.8810 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.1470 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.0557 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -3.9695 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -3.3804 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -3.4996 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 -2.8234 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9670 -5.0546 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 -5.0194 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0338 -6.0657 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 -5.9348 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 -7.4712 1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -8.1573 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7177 -6.9221 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9861 -7.6641 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3668 -9.2552 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6437 -9.7934 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3826 -8.9665 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 1.8666 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4420 1.3297 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6779 3.4582 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0497 3.6800 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 4.2599 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 4.5510 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4198 6.6033 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 6.1932 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6444 5.5650 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4538 5.2421 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0700 7.6779 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5023 7.9362 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3570 8.4123 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3071 6.7300 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9621 7.5748 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1301 7.2164 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2043 5.1994 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6276 4.8318 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8057 5.3885 1.3763 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 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 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 1 0 26 27 2 0 26 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 23 35 1 0 35 36 1 0 36 37 2 0 36 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 45 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 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 18 82 1 0 18 83 1 0 22 84 1 0 22 85 1 0 23 86 1 6 24 87 1 0 24 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 34103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 M END