HMDB0069334 RDKit 3D TG(i-24:0/14:0/a-15:0)[rac] 170169 0 0 0 0 0 0 0 0999 V2000 2.8418 8.8010 -2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 9.6516 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 8.9564 -2.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 7.5973 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 6.9051 -3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 5.5738 -2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 4.6571 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 4.1990 -4.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2864 3.5036 -4.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 2.9381 -6.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 2.2950 -6.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.6265 -7.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 1.0028 -8.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2325 0.1262 -7.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 0.4986 -6.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 -1.0560 -6.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -1.7205 -5.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0881 -3.1563 -5.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -3.7214 -4.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -3.3836 -4.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5925 -2.5065 -4.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -3.9777 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -4.7826 -3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -5.3267 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -6.1903 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -6.7219 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -7.6110 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 -8.0956 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -7.1795 1.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 -5.9206 2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -5.2150 3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 -3.9076 3.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 -3.1722 4.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -1.8409 4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -1.0381 5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7729 -0.8541 4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4222 -0.2280 3.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6477 -0.0575 2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 0.5183 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2790 0.6816 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9598 1.2097 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 0.4040 -1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8842 1.1015 -3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6034 0.3325 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 -1.4803 -4.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 -1.9740 -3.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8136 -1.7441 -2.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 -1.1344 -2.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -2.1682 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 -1.6174 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2986 -1.8885 1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -1.2851 1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 -1.4276 3.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.8341 3.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -0.8020 5.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -0.2289 5.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -0.1466 6.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 0.3972 6.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 0.4647 8.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 1.3709 9.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 0.8352 8.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3972 2.1838 7.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 8.5805 -3.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 7.8766 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 9.3311 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 10.6697 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 9.7131 -1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 9.5909 -2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 8.8640 -3.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 7.0031 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7404 7.6241 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4899 7.5111 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2173 6.9046 -4.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0785 5.7899 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7669 5.0583 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 3.7496 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 5.0934 -3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3944 3.4062 -4.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 4.9714 -5.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4832 4.2140 -4.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2586 2.6567 -4.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4894 3.7660 -6.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 2.2039 -6.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1664 3.1158 -6.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 1.6167 -5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7955 0.8902 -7.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 2.4104 -8.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.4556 -9.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 1.8510 -8.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -1.2126 -5.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -3.7278 -5.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -3.3574 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -3.1698 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 -4.6511 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -5.6606 -3.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 -4.1126 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6853 -4.4997 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -5.8849 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -7.0495 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -5.6166 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -7.4106 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -5.9105 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9762 -8.5081 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 -7.1319 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3488 -8.6373 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -8.9817 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -7.7694 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -6.9308 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -5.1769 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -6.0974 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3257 -5.0293 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 -5.9047 3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -3.3021 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -4.1247 4.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2351 -3.8170 5.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -3.1192 3.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -1.2410 4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -2.0557 5.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9044 -1.6542 6.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -0.0592 5.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4807 -0.1845 5.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2545 -1.8253 4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7641 -0.9336 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 0.7689 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3062 0.6730 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1732 -1.0140 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6320 1.4563 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 -0.3135 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8167 -0.3141 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0862 1.3172 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6669 2.2884 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9466 1.2196 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4039 -0.6114 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 1.9760 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8512 1.3765 -3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 0.3756 -4.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 1.1058 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -0.7096 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9252 0.4944 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -0.4023 -4.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3624 -1.9838 -4.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -3.2395 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 -1.6298 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5219 -1.9769 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -0.5040 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -1.3257 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3419 -2.9696 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -1.7757 1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -0.2196 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 -0.9119 4.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -2.4910 3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2472 0.1861 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 -1.4811 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -1.8070 5.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -0.1664 5.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1732 -0.9777 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 0.7257 4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 0.5306 7.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.1428 7.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9779 -0.3534 6.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4233 1.3486 6.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5047 -0.5673 8.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 2.2360 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 0.8605 9.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 1.7309 9.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.9384 9.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 0.0649 8.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 2.7078 7.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 2.0358 6.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 2.7915 8.5657 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 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 42 44 1 0 17 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 59 61 1 0 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 17 90 1 1 18 91 1 0 18 92 1 0 22 93 1 0 22 94 1 0 23 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 25 99 1 0 25100 1 0 26101 1 0 26102 1 0 27103 1 0 27104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 60163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END