HMDB0093578 RDKit 3D DG(a-15:0/22:0/0:0) 123122 0 0 0 0 0 0 0 0999 V2000 -14.1149 -1.7063 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2447 -0.7054 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8226 -1.1780 -2.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1366 -1.4619 -0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1240 -0.1925 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4477 -0.3625 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4730 0.9463 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8224 1.0892 3.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4092 1.1693 3.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 0.2367 3.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 0.2010 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4325 1.5529 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 1.3612 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 2.5431 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 2.9970 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 1.8598 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 1.4211 -1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 0.3564 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.9917 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 -1.2271 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 -0.7124 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 -1.4470 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -2.4802 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -1.0944 -0.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -1.8713 -1.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6373 -2.4744 -2.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4054 -1.3745 -3.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -1.0862 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -0.3194 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -0.7475 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -1.9496 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 0.3061 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -0.1969 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 -1.2686 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4590 -1.2003 2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5514 -1.1245 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9909 -1.1120 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7934 0.0433 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2020 -0.0734 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2632 -0.0887 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6655 -0.2097 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5147 0.9412 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9391 0.7929 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9289 2.2356 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8355 2.2716 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5743 -2.3489 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9557 -1.1974 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5389 -2.3951 -2.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2903 0.2932 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6499 -0.5608 -3.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2622 -0.3467 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8239 -2.0638 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5582 -2.3101 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0728 -1.6953 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1762 0.1305 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5775 0.5801 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5419 -0.9199 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1933 -1.0551 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0271 1.7198 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5595 1.2894 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2655 0.2382 3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3579 1.9779 3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2635 1.2254 4.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0258 2.2653 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.3369 3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7342 -0.8119 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 -0.4827 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6435 -0.1485 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1731 2.3520 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 1.7648 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 0.4859 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0554 1.0756 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 3.3667 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4663 2.3211 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 3.2196 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 3.8663 -0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 1.0756 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 2.3479 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 1.0405 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 2.3172 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 0.7418 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 0.2656 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -1.4955 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -1.6141 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 -2.3839 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 -1.0180 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -0.7878 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 0.3711 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -2.7180 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -3.1012 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.9959 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6949 -1.6008 -4.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -0.3818 -2.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 -1.7482 -1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 1.0510 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.9352 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.5683 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3587 0.6703 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -1.4953 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -2.2505 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 -0.4331 3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 -2.1715 2.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -0.3296 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1208 -2.0849 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4649 -2.0829 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8695 -0.9911 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3847 1.0198 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 0.0834 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5907 -1.0700 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8782 0.6765 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7275 0.7998 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6622 -0.9803 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0999 -1.1886 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6353 -0.2481 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6221 0.9674 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9954 -0.0935 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2307 1.6820 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6715 0.6018 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5282 3.1176 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9227 2.3610 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4592 1.4689 -3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7819 2.1427 -3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1837 3.2425 -3.2406 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 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 25 89 1 1 26 90 1 0 26 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 43116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END