HMDB0069018 RDKit 3D TG(i-22:0/10:0/22:0) 173172 0 0 0 0 0 0 0 0999 V2000 5.8124 -4.0377 -4.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -3.8563 -6.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 -4.3207 -7.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -3.5740 -7.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -2.0999 -7.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -1.3759 -8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8108 -1.4642 -7.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -0.7076 -7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -0.7280 -6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6999 0.0080 -7.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.0860 -6.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -1.2706 -5.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -1.0681 -4.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7803 -2.3469 -4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 -3.2043 -3.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 -2.4536 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -3.3520 -1.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1021 -2.6823 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 -1.5246 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7555 -0.8139 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 0.3043 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 1.1299 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.6438 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 2.4390 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8999 3.3463 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 4.6815 0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4575 4.9962 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 5.7006 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 5.0192 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 3.8115 0.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 5.6408 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 4.5937 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 4.2129 2.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5056 3.0565 2.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 2.6508 4.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 1.3847 4.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 1.0498 5.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -0.2777 6.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -1.4176 5.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -2.7279 6.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -3.8259 5.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -5.2024 5.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 -6.2021 5.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -6.1229 3.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -7.1824 3.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7004 -7.1410 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -8.1664 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -8.2591 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -8.6080 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2954 -8.6703 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -7.6360 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 5.6864 1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 6.2317 2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 5.7229 3.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 7.3316 3.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 7.8070 4.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 8.8801 5.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 10.1365 4.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 10.9047 4.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 11.3306 5.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 12.1950 6.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 12.6117 7.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9338 11.4402 8.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 -5.0447 -4.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -3.8590 -5.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -3.2884 -4.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 -2.7894 -6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 -4.4307 -5.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 -5.4215 -7.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9303 -4.1933 -8.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -3.7653 -7.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 -4.0089 -8.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -1.6547 -7.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8365 -1.9537 -8.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 -0.2867 -8.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 -1.8559 -9.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.9804 -6.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -2.4935 -6.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -1.2658 -8.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 0.3296 -7.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 -1.7886 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8859 -0.1818 -5.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 1.0085 -7.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0817 -0.5121 -8.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.6554 -5.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 0.7050 -6.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -1.8081 -6.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -1.8016 -5.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0974 -0.5076 -5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -0.4203 -3.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 -2.1158 -3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 -2.9218 -4.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -3.6485 -4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 -4.0511 -2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 -1.5175 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -2.2223 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -4.2516 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -3.7916 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 -2.4087 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -3.4802 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -0.7706 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -1.8554 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -0.4935 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -1.5659 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 0.9018 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 -0.1692 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 2.9277 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 3.4547 0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2656 4.3836 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 4.0249 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 5.6126 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 6.5377 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 5.9307 -0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 3.7429 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 5.1130 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 4.0843 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 5.0828 2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 2.2048 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 3.3933 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 2.5371 4.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 3.4541 4.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7246 0.6012 3.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0337 1.5871 4.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 1.8488 6.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 0.9855 6.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -0.3138 6.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -0.4415 7.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 -1.2675 4.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4943 -1.4591 5.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -2.8955 7.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -2.7880 5.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 -3.6613 4.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -3.7633 5.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9121 -5.3587 5.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -5.4196 6.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -6.0166 5.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -7.2332 5.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -6.2848 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -5.1370 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -7.0249 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2473 -8.2028 3.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -6.1427 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -7.3946 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -7.9670 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 -9.1858 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -9.0041 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -7.2607 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -9.6402 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -8.9205 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 -9.3737 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 -7.6648 -2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -6.6340 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -7.5052 -2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -8.0054 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 6.9688 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 8.1892 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 8.0788 4.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 6.9247 5.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 8.5164 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 9.1506 6.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 9.9595 3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 10.8087 4.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 10.2513 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 11.7756 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 10.4548 5.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 11.8865 4.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1926 11.5777 6.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7688 13.0987 5.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 13.3027 7.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 13.1497 8.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 10.9455 7.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 11.7942 9.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 10.7343 8.2715 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 27 28 1 0 28 29 1 0 29 30 2 0 29 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 26 52 1 0 52 53 1 0 53 54 2 0 53 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 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 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 25107 1 0 25108 1 0 26109 1 1 27110 1 0 27111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 49148 1 0 50149 1 0 50150 1 0 50151 1 0 51152 1 0 51153 1 0 51154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END